Entering Link 1 = C:\G09W\l1.exe PID= 6648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 02-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chair_1\chair_1_optimiasati on.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=3/1; 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 ------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -2.0679 0.88755 0. H -3.13644 0.8318 0. H -1.5838 1.84178 0. C 0.00255 -0.23161 0. H 0.54122 0.69291 0. H 0.53571 -1.15931 0. H -1.84531 -1.17006 0.0628 C -1.33515 -0.23161 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.3377 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,8) 1.3377 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,8) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,8) 119.8865 estimate D2E/DX2 ! ! A7 A(1,8,4) 123.2139 estimate D2E/DX2 ! ! A8 A(1,8,7) 118.2037 estimate D2E/DX2 ! ! A9 A(4,8,7) 118.4757 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,8,7) -3.8186 estimate D2E/DX2 ! ! D3 D(3,1,8,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,7) 176.1814 estimate D2E/DX2 ! ! D5 D(5,4,8,1) 0.0 estimate D2E/DX2 ! ! D6 D(5,4,8,7) -176.1716 estimate D2E/DX2 ! ! D7 D(6,4,8,1) 180.0 estimate D2E/DX2 ! ! D8 D(6,4,8,7) 3.8284 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 -2.067897 0.887554 0.000000 2 1 0 -3.136443 0.831798 0.000000 3 1 0 -1.583798 1.841781 0.000000 4 6 0 0.002550 -0.231608 0.000000 5 1 0 0.541216 0.692913 0.000000 6 1 0 0.535714 -1.159313 0.000000 7 1 0 -1.845311 -1.170060 0.062799 8 6 0 -1.335150 -0.231608 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 2.353566 3.314228 2.610640 0.000000 5 H 2.616363 3.680281 2.415696 1.070000 0.000000 6 H 3.311865 4.177231 3.674084 1.070000 1.852234 7 H 2.070571 2.382939 3.023825 2.073458 3.028221 8 C 1.337700 2.091767 2.088245 1.337700 2.091767 6 7 8 6 H 0.000000 7 H 2.381877 0.000000 8 C 2.088245 1.070000 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 -1.176790 0.195824 -0.000218 2 1 0 -2.090325 -0.361224 -0.007390 3 1 0 -1.204598 1.265374 0.013542 4 6 0 1.176776 0.195649 -0.000206 5 1 0 1.211098 1.265010 0.013552 6 1 0 2.086902 -0.366951 -0.007439 7 1 0 -0.002675 -1.509183 0.040657 8 6 0 -0.000054 -0.440311 -0.008396 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9295445 11.2376227 9.3584725 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 66.9000549295 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.816668066 A.U. after 14 cycles Convg = 0.8915D-08 -V/T = 1.9993 = 0.0000 = 0.0000 = 0.5000 = 0.9266 S= 0.5847 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9266, after 0.7558 ********************************************************************** 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 -- -11.16439 -11.16409 -11.15194 -1.09631 -0.94970 Alpha occ. eigenvalues -- -0.75688 -0.66908 -0.61046 -0.53919 -0.50856 Alpha occ. eigenvalues -- -0.47426 -0.33035 Alpha virt. eigenvalues -- 0.24201 0.28169 0.30484 0.33629 0.38413 Alpha virt. eigenvalues -- 0.40277 0.53971 0.60236 0.87295 0.90489 Alpha virt. eigenvalues -- 0.93828 1.00893 1.06754 1.11177 1.12260 Alpha virt. eigenvalues -- 1.12539 1.31898 1.34412 1.38346 1.43538 Alpha virt. eigenvalues -- 1.59843 1.61599 1.76652 1.85386 2.09785 Beta occ. eigenvalues -- -11.16534 -11.14561 -11.14533 -1.08028 -0.87762 Beta occ. eigenvalues -- -0.74670 -0.65738 -0.59913 -0.52812 -0.50499 Beta occ. eigenvalues -- -0.41536 Beta virt. eigenvalues -- 0.12966 0.28231 0.28940 0.31489 0.35511 Beta virt. eigenvalues -- 0.39364 0.40440 0.54281 0.60828 0.87799 Beta virt. eigenvalues -- 0.90993 1.00001 1.07501 1.11314 1.11471 Beta virt. eigenvalues -- 1.12451 1.12785 1.32652 1.35495 1.38285 Beta virt. eigenvalues -- 1.44105 1.60530 1.62219 1.77328 1.89014 Beta virt. eigenvalues -- 2.09754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360608 0.395303 0.400827 -0.111896 0.001713 0.003187 2 H 0.395303 0.461363 -0.016758 0.003124 0.000032 -0.000067 3 H 0.400827 -0.016758 0.462625 0.001751 0.002245 0.000033 4 C -0.111896 0.003124 0.001751 5.359328 0.400692 0.395376 5 H 0.001713 0.000032 0.002245 0.400692 0.461502 -0.016771 6 H 0.003187 -0.000067 0.000033 0.395376 -0.016771 0.462229 7 H -0.036597 -0.001876 0.002130 -0.036107 0.002086 -0.001929 8 C 0.379760 -0.052713 -0.061208 0.380829 -0.060390 -0.053386 7 8 1 C -0.036597 0.379760 2 H -0.001876 -0.052713 3 H 0.002130 -0.061208 4 C -0.036107 0.380829 5 H 0.002086 -0.060390 6 H -0.001929 -0.053386 7 H 0.438743 0.402646 8 C 0.402646 5.349531 Mulliken atomic charges: 1 1 C -0.392905 2 H 0.211592 3 H 0.208356 4 C -0.393096 5 H 0.208891 6 H 0.211327 7 H 0.230903 8 C -0.285068 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027043 4 C 0.027122 8 C -0.054165 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.131780 -0.016541 -0.017218 -0.040230 0.000085 -0.000046 2 H -0.016541 -0.073063 0.002005 -0.000044 -0.000016 0.000007 3 H -0.017218 0.002005 -0.070267 0.000080 -0.000040 -0.000016 4 C -0.040230 -0.000044 0.000080 1.131895 -0.017158 -0.016588 5 H 0.000085 -0.000016 -0.000040 -0.017158 -0.070203 0.002008 6 H -0.000046 0.000007 -0.000016 -0.016588 0.002008 -0.073151 7 H -0.003819 0.000267 -0.000017 -0.003755 -0.000016 0.000270 8 C -0.013375 0.002378 0.002772 -0.013423 0.002697 0.002435 7 8 1 C -0.003819 -0.013375 2 H 0.000267 0.002378 3 H -0.000017 0.002772 4 C -0.003755 -0.013423 5 H -0.000016 0.002697 6 H 0.000270 0.002435 7 H 0.044839 0.013629 8 C 0.013629 -0.794498 Mulliken atomic spin densities: 1 1 C 1.040637 2 H -0.085007 3 H -0.082700 4 C 1.040779 5 H -0.082643 6 H -0.085080 7 H 0.051398 8 C -0.797385 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 170.1867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0539 Z= 0.0470 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0979 YY= -17.5400 ZZ= -22.1309 XY= 0.0118 XZ= -0.0001 YZ= -0.0269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1584 YY= 1.7162 ZZ= -2.8746 XY= 0.0118 XZ= -0.0001 YZ= -0.0269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0374 YYY= 0.4040 ZZZ= 0.0646 XYY= 0.0187 XXY= -1.3520 XXZ= -0.0144 XZZ= -0.0004 YZZ= -0.0595 YYZ= 0.1862 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.9497 YYYY= -44.8745 ZZZZ= -22.9497 XXXY= 0.0333 XXXZ= 0.0006 YYYX= 0.0423 YYYZ= -0.1456 ZZZX= -0.0001 ZZZY= -0.0285 XXYY= -32.7753 XXZZ= -33.2568 YYZZ= -12.9904 XXYZ= 0.0867 YYXZ= -0.0003 ZZXY= 0.0032 N-N= 6.690005492948D+01 E-N=-5.998492798837D+02 KE= 1.731830282413D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.17222 193.60699 69.08379 64.58034 2 H(1) -0.02122 -94.86477 -33.85011 -31.64348 3 H(1) -0.02079 -92.95032 -33.16699 -31.00489 4 C(13) 0.17225 193.64046 69.09573 64.59151 5 H(1) -0.02081 -93.02912 -33.19510 -31.03117 6 H(1) -0.02122 -94.84833 -33.84424 -31.63800 7 H(1) 0.01332 59.52071 21.23847 19.85397 8 C(13) -0.14037 -157.80625 -56.30919 -52.63850 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.357681 -0.356890 0.714571 2 Atom 0.029645 -0.020715 -0.008929 3 Atom -0.053370 0.064589 -0.011219 4 Atom -0.357499 -0.357185 0.714684 5 Atom -0.053418 0.064635 -0.011217 6 Atom 0.028840 -0.019933 -0.008906 7 Atom 0.037061 -0.031115 -0.005946 8 Atom 0.238929 0.192947 -0.431876 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.016128 0.000656 -0.013800 2 Atom 0.061966 0.000928 -0.000196 3 Atom -0.000043 0.000036 0.000879 4 Atom -0.016268 -0.000644 -0.013786 5 Atom 0.000863 -0.000026 0.000879 6 Atom -0.062333 -0.000932 -0.000187 7 Atom -0.000263 0.000010 0.002317 8 Atom 0.000137 0.000024 -0.016139 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3735 -50.122 -17.885 -16.719 0.7138 -0.7003 -0.0093 1 C(13) Bbb -0.3412 -45.791 -16.339 -15.274 0.7004 0.7137 0.0089 Bcc 0.7147 95.912 34.224 31.993 0.0004 -0.0129 0.9999 Baa -0.0624 -33.310 -11.886 -11.111 -0.5584 0.8295 0.0127 2 H(1) Bbb -0.0089 -4.762 -1.699 -1.589 0.0003 -0.0151 0.9999 Bcc 0.0714 38.072 13.585 12.700 0.8296 0.5583 0.0082 Baa -0.0534 -28.476 -10.161 -9.498 1.0000 0.0004 -0.0009 3 H(1) Bbb -0.0112 -5.991 -2.138 -1.999 0.0009 -0.0116 0.9999 Bcc 0.0646 34.467 12.299 11.497 -0.0004 0.9999 0.0116 Baa -0.3737 -50.148 -17.894 -16.727 0.7086 0.7056 0.0094 4 C(13) Bbb -0.3412 -45.780 -16.335 -15.271 -0.7056 0.7085 0.0088 Bcc 0.7149 95.928 34.229 31.998 -0.0004 -0.0129 0.9999 Baa -0.0534 -28.505 -10.171 -9.508 1.0000 -0.0073 0.0008 5 H(1) Bbb -0.0112 -5.990 -2.137 -1.998 -0.0008 -0.0116 0.9999 Bcc 0.0647 34.495 12.309 11.506 0.0073 0.9999 0.0116 Baa -0.0625 -33.341 -11.897 -11.121 0.5638 0.8258 0.0127 6 H(1) Bbb -0.0089 -4.750 -1.695 -1.585 -0.0003 -0.0151 0.9999 Bcc 0.0714 38.092 13.592 12.706 0.8259 -0.5637 -0.0083 Baa -0.0313 -16.715 -5.964 -5.576 0.0038 0.9959 -0.0909 7 H(1) Bbb -0.0057 -3.060 -1.092 -1.021 0.0003 0.0909 0.9959 Bcc 0.0371 19.775 7.056 6.596 1.0000 -0.0039 0.0000 Baa -0.4323 -58.009 -20.699 -19.350 0.0000 0.0258 0.9997 8 C(13) Bbb 0.1934 25.947 9.259 8.655 -0.0030 0.9997 -0.0258 Bcc 0.2389 32.062 11.441 10.695 1.0000 0.0030 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032068112 0.035152841 -0.000893239 2 1 -0.002276570 0.006205703 0.000606939 3 1 -0.003575071 0.005329482 -0.000969916 4 6 0.046775098 -0.008894571 -0.000877453 5 1 0.005883016 0.000013400 -0.000967821 6 1 0.006928796 0.001576551 0.000609133 7 1 -0.002172425 -0.004924250 -0.003746486 8 6 -0.019494733 -0.034459155 0.006238843 ------------------------------------------------------------------- Cartesian Forces: Max 0.046775098 RMS 0.016272012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059831829 RMS 0.017722065 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 --- 0.02913 0.02913 0.02913 0.02913 0.02921 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22005 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.57723 0.57723 RFO step: Lambda=-1.42748381D-02 EMin= 2.91286520D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07440899 RMS(Int)= 0.00078234 Iteration 2 RMS(Cart)= 0.00082165 RMS(Int)= 0.00014900 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00014900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00195 0.00000 0.00504 0.00504 2.02705 R2 2.02201 0.00314 0.00000 0.00811 0.00811 2.03012 R3 2.52789 0.05983 0.00000 0.10115 0.10115 2.62904 R4 2.02201 0.00297 0.00000 0.00769 0.00769 2.02970 R5 2.02201 0.00209 0.00000 0.00540 0.00540 2.02740 R6 2.52789 0.05959 0.00000 0.10074 0.10074 2.62862 R7 2.02201 0.00513 0.00000 0.01328 0.01328 2.03529 A1 2.09241 -0.00803 0.00000 -0.04608 -0.04609 2.04632 A2 2.09836 0.00474 0.00000 0.02720 0.02719 2.12555 A3 2.09241 0.00329 0.00000 0.01888 0.01888 2.11129 A4 2.09241 -0.00800 0.00000 -0.04590 -0.04591 2.04650 A5 2.09836 0.00226 0.00000 0.01299 0.01299 2.11134 A6 2.09241 0.00574 0.00000 0.03291 0.03290 2.12532 A7 2.15049 0.00966 0.00000 0.04179 0.04138 2.19186 A8 2.06304 -0.00431 0.00000 -0.01681 -0.01723 2.04582 A9 2.06779 -0.00521 0.00000 -0.02194 -0.02236 2.04543 D1 3.14159 -0.00064 0.00000 -0.01448 -0.01452 3.12707 D2 -0.06665 0.00170 0.00000 0.03891 0.03895 -0.02770 D3 0.00000 -0.00032 0.00000 -0.00711 -0.00715 -0.00715 D4 3.07495 0.00202 0.00000 0.04628 0.04632 3.12127 D5 0.00000 0.00035 0.00000 0.00738 0.00734 0.00734 D6 -3.07477 -0.00204 0.00000 -0.04634 -0.04630 -3.12107 D7 3.14159 0.00066 0.00000 0.01456 0.01452 -3.12707 D8 0.06682 -0.00173 0.00000 -0.03916 -0.03912 0.02770 Item Value Threshold Converged? Maximum Force 0.059832 0.000450 NO RMS Force 0.017722 0.000300 NO Maximum Displacement 0.166616 0.001800 NO RMS Displacement 0.074494 0.001200 NO Predicted change in Energy=-7.408076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120806 0.916322 0.005074 2 1 0 -3.192405 0.868544 0.001463 3 1 0 -1.671968 1.892284 -0.007000 4 6 0 0.054539 -0.262872 0.005051 5 1 0 0.627211 0.645715 -0.006842 6 1 0 0.599322 -1.187110 0.001423 7 1 0 -1.848921 -1.179002 0.047497 8 6 0 -1.336091 -0.232422 0.016133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072669 0.000000 3 H 1.074292 1.832988 0.000000 4 C 2.474394 3.438424 2.761462 0.000000 5 H 2.761334 3.826119 2.615370 1.074070 0.000000 6 H 3.438537 4.313109 3.826422 1.072855 1.833056 7 H 2.113316 2.449390 3.076862 2.112878 3.076325 8 C 1.391227 2.158296 2.151215 1.391008 2.150863 6 7 8 6 H 0.000000 7 H 2.448690 0.000000 8 C 2.158118 1.077029 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 -1.237261 0.195163 -0.000159 2 1 0 -2.156539 -0.357455 -0.012851 3 1 0 -1.307852 1.267119 0.005378 4 6 0 1.237133 0.195348 -0.000177 5 1 0 1.307518 1.267094 0.005538 6 1 0 2.156570 -0.357365 -0.012887 7 1 0 0.000438 -1.517730 0.014126 8 6 0 0.000106 -0.440788 0.000453 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7801820 10.1978464 8.6217995 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 64.8677250299 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9395 S= 0.5906 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.822893852 A.U. after 12 cycles Convg = 0.6655D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9774 S= 0.6079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9774, after 0.7592 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004493861 0.000266167 -0.000274252 2 1 0.000586147 -0.001024888 0.000474286 3 1 -0.000075190 0.000043397 -0.000297877 4 6 -0.002130290 0.003673576 -0.000266455 5 1 0.000181859 0.000087191 -0.000305959 6 1 -0.001224899 0.000063801 0.000473674 7 1 0.000215572 0.000476862 -0.001184201 8 6 -0.002047060 -0.003586107 0.001380785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493861 RMS 0.001615766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005023052 RMS 0.001694930 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= -6.23D-03 DEPred=-7.41D-03 R= 8.40D-01 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8239D-01 Trust test= 8.40D-01 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02905 0.02913 0.02913 0.02913 0.02928 Eigenvalues --- 0.15916 0.15999 0.16000 0.16000 0.16335 Eigenvalues --- 0.22883 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37299 0.57722 0.60701 RFO step: Lambda=-1.73888730D-04 EMin= 2.90541453D-02 Quartic linear search produced a step of -0.07839. Iteration 1 RMS(Cart)= 0.01319603 RMS(Int)= 0.00005266 Iteration 2 RMS(Cart)= 0.00007655 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02705 -0.00054 -0.00040 -0.00093 -0.00133 2.02572 R2 2.03012 0.00001 -0.00064 0.00068 0.00005 2.03017 R3 2.62904 -0.00341 -0.00793 0.00306 -0.00487 2.62416 R4 2.02970 0.00017 -0.00060 0.00105 0.00045 2.03015 R5 2.02740 -0.00068 -0.00042 -0.00124 -0.00167 2.02574 R6 2.62862 -0.00326 -0.00790 0.00327 -0.00462 2.62400 R7 2.03529 -0.00056 -0.00104 -0.00030 -0.00134 2.03395 A1 2.04632 0.00065 0.00361 0.00059 0.00420 2.05052 A2 2.12555 -0.00148 -0.00213 -0.00664 -0.00878 2.11677 A3 2.11129 0.00083 -0.00148 0.00609 0.00460 2.11589 A4 2.04650 0.00062 0.00360 0.00041 0.00401 2.05051 A5 2.11134 0.00084 -0.00102 0.00574 0.00472 2.11606 A6 2.12532 -0.00146 -0.00258 -0.00612 -0.00871 2.11661 A7 2.19186 -0.00502 -0.00324 -0.01793 -0.02115 2.17071 A8 2.04582 0.00248 0.00135 0.00898 0.01036 2.05618 A9 2.04543 0.00255 0.00175 0.00907 0.01085 2.05628 D1 3.12707 0.00021 0.00114 0.00677 0.00791 3.13499 D2 -0.02770 0.00059 -0.00305 0.01770 0.01464 -0.01306 D3 -0.00715 0.00007 0.00056 0.00227 0.00283 -0.00432 D4 3.12127 0.00045 -0.00363 0.01319 0.00956 3.13083 D5 0.00734 -0.00008 -0.00058 -0.00243 -0.00301 0.00434 D6 -3.12107 -0.00046 0.00363 -0.01336 -0.00973 -3.13081 D7 -3.12707 -0.00021 -0.00114 -0.00675 -0.00789 -3.13496 D8 0.02770 -0.00059 0.00307 -0.01768 -0.01462 0.01308 Item Value Threshold Converged? Maximum Force 0.005023 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.028076 0.001800 NO RMS Displacement 0.013239 0.001200 NO Predicted change in Energy=-1.285007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111780 0.913953 0.004762 2 1 0 -3.182765 0.868202 0.008104 3 1 0 -1.657111 1.887210 -0.009581 4 6 0 0.047729 -0.256608 0.004777 5 1 0 0.615179 0.655495 -0.009547 6 1 0 0.593842 -1.179038 0.008110 7 1 0 -1.853512 -1.186868 0.040343 8 6 0 -1.340699 -0.240886 0.015830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071967 0.000000 3 H 1.074317 1.834751 0.000000 4 C 2.456357 3.420716 2.739095 0.000000 5 H 2.739217 3.803936 2.584651 1.074308 0.000000 6 H 3.420674 4.295806 3.803811 1.071974 1.834743 7 H 2.116936 2.447707 3.080750 2.116923 3.080783 8 C 1.388648 2.150196 2.151640 1.388560 2.151651 6 7 8 6 H 0.000000 7 H 2.447578 0.000000 8 C 2.150031 1.076318 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 -1.228197 0.198606 -0.000219 2 1 0 -2.147947 -0.351977 -0.005904 3 1 0 -1.292284 1.271005 0.003030 4 6 0 1.228160 0.198629 -0.000217 5 1 0 1.292367 1.271012 0.003049 6 1 0 2.147859 -0.352051 -0.005923 7 1 0 0.000009 -1.525597 0.007073 8 6 0 0.000037 -0.449301 0.000215 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8212875 10.3417561 8.7005012 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 65.0162624948 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9769 S= 0.6076 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823030701 A.U. after 12 cycles Convg = 0.1783D-08 -V/T = 2.0021 = 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 0.000221077 -0.000032336 -0.000059765 2 1 -0.000260295 0.000191462 0.000206368 3 1 -0.000033912 -0.000332870 -0.000166645 4 6 -0.000101368 0.000127529 -0.000060205 5 1 -0.000267300 -0.000201335 -0.000167190 6 1 0.000312939 -0.000106064 0.000206820 7 1 0.000257754 0.000461450 -0.000592922 8 6 -0.000128894 -0.000107836 0.000633540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633540 RMS 0.000267925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000541882 RMS 0.000240537 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= -1.37D-04 DEPred=-1.29D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2405D-01 Trust test= 1.06D+00 RLast= 4.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02738 0.02913 0.02913 0.02913 0.02945 Eigenvalues --- 0.15990 0.16000 0.16000 0.16008 0.16978 Eigenvalues --- 0.22426 0.37114 0.37229 0.37230 0.37230 Eigenvalues --- 0.37936 0.57721 0.58326 RFO step: Lambda=-1.48311896D-05 EMin= 2.73820113D-02 Quartic linear search produced a step of 0.03896. Iteration 1 RMS(Cart)= 0.00383400 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02572 0.00025 -0.00005 0.00071 0.00066 2.02639 R2 2.03017 -0.00031 0.00000 -0.00088 -0.00088 2.02929 R3 2.62416 -0.00010 -0.00019 -0.00015 -0.00034 2.62382 R4 2.03015 -0.00031 0.00002 -0.00087 -0.00085 2.02929 R5 2.02574 0.00025 -0.00006 0.00071 0.00065 2.02638 R6 2.62400 -0.00005 -0.00018 -0.00006 -0.00024 2.62375 R7 2.03395 -0.00054 -0.00005 -0.00151 -0.00157 2.03238 A1 2.05052 -0.00006 0.00016 -0.00038 -0.00021 2.05031 A2 2.11677 0.00034 -0.00034 0.00227 0.00192 2.11869 A3 2.11589 -0.00028 0.00018 -0.00189 -0.00171 2.11419 A4 2.05051 -0.00006 0.00016 -0.00039 -0.00023 2.05028 A5 2.11606 -0.00031 0.00018 -0.00203 -0.00185 2.11421 A6 2.11661 0.00037 -0.00034 0.00242 0.00208 2.11869 A7 2.17071 -0.00014 -0.00082 -0.00059 -0.00142 2.16929 A8 2.05618 0.00008 0.00040 0.00036 0.00075 2.05693 A9 2.05628 0.00006 0.00042 0.00027 0.00068 2.05696 D1 3.13499 0.00008 0.00031 0.00302 0.00333 3.13832 D2 -0.01306 0.00028 0.00057 0.00955 0.01012 -0.00294 D3 -0.00432 0.00005 0.00011 0.00188 0.00199 -0.00233 D4 3.13083 0.00025 0.00037 0.00840 0.00877 3.13960 D5 0.00434 -0.00005 -0.00012 -0.00189 -0.00201 0.00233 D6 -3.13081 -0.00025 -0.00038 -0.00841 -0.00879 -3.13960 D7 -3.13496 -0.00008 -0.00031 -0.00304 -0.00335 -3.13831 D8 0.01308 -0.00028 -0.00057 -0.00956 -0.01013 0.00295 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.009696 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-7.657252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111417 0.913336 0.005183 2 1 0 -3.182856 0.870464 0.011829 3 1 0 -1.654577 1.885023 -0.011544 4 6 0 0.047014 -0.256703 0.005197 5 1 0 0.611902 0.656418 -0.011530 6 1 0 0.595871 -1.177883 0.011848 7 1 0 -1.853763 -1.187276 0.035212 8 6 0 -1.341291 -0.241918 0.016605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072317 0.000000 3 H 1.073853 1.834534 0.000000 4 C 2.455161 3.420908 2.735450 0.000000 5 H 2.735462 3.800862 2.578061 1.073856 0.000000 6 H 3.420913 4.298198 3.800850 1.072316 1.834520 7 H 2.116568 2.449762 3.079105 2.116559 3.079107 8 C 1.388466 2.151460 2.150075 1.388431 2.150061 6 7 8 6 H 0.000000 7 H 2.449763 0.000000 8 C 2.151429 1.075489 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 -1.227587 0.198650 -0.000125 2 1 0 -2.149101 -0.349683 -0.002536 3 1 0 -1.289031 1.270743 0.000867 4 6 0 1.227574 0.198652 -0.000124 5 1 0 1.289029 1.270747 0.000867 6 1 0 2.149097 -0.349665 -0.002539 7 1 0 0.000002 -1.525555 0.001404 8 6 0 0.000014 -0.450066 0.000571 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7998662 10.3506846 8.7062430 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 65.0304394422 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 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 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823039479 A.U. after 11 cycles Convg = 0.2498D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, 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 -0.000146173 -0.000075300 0.000018756 2 1 0.000035268 0.000056286 0.000071246 3 1 0.000019383 0.000064839 -0.000041945 4 6 0.000039563 -0.000163805 0.000018204 5 1 0.000040254 0.000050730 -0.000041843 6 1 0.000028274 0.000058363 0.000071441 7 1 -0.000027188 -0.000053956 -0.000096204 8 6 0.000010620 0.000062844 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163805 RMS 0.000065881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108270 RMS 0.000054165 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.78D-06 DEPred=-7.66D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0900D-02 Trust test= 1.15D+00 RLast= 2.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02086 0.02913 0.02913 0.02913 0.03149 Eigenvalues --- 0.16000 0.16000 0.16001 0.16100 0.16789 Eigenvalues --- 0.23058 0.37182 0.37230 0.37230 0.37262 Eigenvalues --- 0.39960 0.57716 0.58208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.28364347D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17707 -0.17707 Iteration 1 RMS(Cart)= 0.00145598 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02639 -0.00004 0.00012 -0.00021 -0.00009 2.02629 R2 2.02929 0.00007 -0.00016 0.00032 0.00017 2.02946 R3 2.62382 0.00009 -0.00006 0.00020 0.00014 2.62395 R4 2.02929 0.00006 -0.00015 0.00032 0.00017 2.02946 R5 2.02638 -0.00004 0.00011 -0.00021 -0.00009 2.02629 R6 2.62375 0.00011 -0.00004 0.00023 0.00018 2.62394 R7 2.03238 0.00006 -0.00028 0.00037 0.00009 2.03247 A1 2.05031 -0.00004 -0.00004 -0.00024 -0.00028 2.05003 A2 2.11869 0.00007 0.00034 0.00015 0.00049 2.11918 A3 2.11419 -0.00002 -0.00030 0.00009 -0.00021 2.11398 A4 2.05028 -0.00004 -0.00004 -0.00023 -0.00027 2.05001 A5 2.11421 -0.00003 -0.00033 0.00009 -0.00024 2.11397 A6 2.11869 0.00007 0.00037 0.00014 0.00051 2.11920 A7 2.16929 0.00003 -0.00025 0.00012 -0.00013 2.16917 A8 2.05693 -0.00001 0.00013 -0.00006 0.00008 2.05700 A9 2.05696 -0.00002 0.00012 -0.00007 0.00005 2.05702 D1 3.13832 0.00007 0.00059 0.00243 0.00302 3.14134 D2 -0.00294 0.00006 0.00179 0.00111 0.00290 -0.00004 D3 -0.00233 0.00004 0.00035 0.00144 0.00180 -0.00053 D4 3.13960 0.00003 0.00155 0.00012 0.00167 3.14127 D5 0.00233 -0.00004 -0.00036 -0.00144 -0.00180 0.00053 D6 -3.13960 -0.00003 -0.00156 -0.00012 -0.00167 -3.14127 D7 -3.13831 -0.00007 -0.00059 -0.00244 -0.00303 -3.14134 D8 0.00295 -0.00006 -0.00179 -0.00111 -0.00290 0.00004 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003906 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-5.749661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111503 0.913237 0.005066 2 1 0 -3.182901 0.870999 0.013893 3 1 0 -1.654355 1.884869 -0.012186 4 6 0 0.046986 -0.256835 0.005078 5 1 0 0.611643 0.656522 -0.012175 6 1 0 0.596354 -1.177634 0.013914 7 1 0 -1.853919 -1.187559 0.033401 8 6 0 -1.341423 -0.242140 0.015807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072267 0.000000 3 H 1.073942 1.834411 0.000000 4 C 2.455227 3.421148 2.735279 0.000000 5 H 2.735274 3.800690 2.577515 1.073944 0.000000 6 H 3.421156 4.298799 3.800697 1.072266 1.834405 7 H 2.116718 2.450354 3.079239 2.116717 3.079238 8 C 1.388537 2.151773 2.150088 1.388528 2.150080 6 7 8 6 H 0.000000 7 H 2.450371 0.000000 8 C 2.151774 1.075536 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 -1.227615 0.198633 -0.000059 2 1 0 -2.149396 -0.349159 -0.000166 3 1 0 -1.288762 1.270833 0.000185 4 6 0 1.227612 0.198632 -0.000059 5 1 0 1.288754 1.270834 0.000184 6 1 0 2.149403 -0.349143 -0.000165 7 1 0 -0.000002 -1.525739 0.000133 8 6 0 0.000003 -0.450203 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7906828 10.3500274 8.7055402 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 65.0275123773 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 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 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823040094 A.U. after 9 cycles Convg = 0.8967D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, 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 -0.000020578 -0.000017263 0.000022724 2 1 0.000004647 0.000001122 0.000001722 3 1 -0.000000405 0.000011248 -0.000010779 4 6 0.000004088 -0.000023816 0.000022575 5 1 0.000008616 0.000004915 -0.000010702 6 1 -0.000002783 0.000003111 0.000001746 7 1 -0.000010553 -0.000020544 -0.000006305 8 6 0.000016966 0.000041227 -0.000020980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041227 RMS 0.000015592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034949 RMS 0.000011609 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.15D-07 DEPred=-5.75D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.94D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01916 0.02913 0.02913 0.02967 0.03157 Eigenvalues --- 0.15998 0.16000 0.16000 0.16090 0.17305 Eigenvalues --- 0.22307 0.37223 0.37230 0.37231 0.37243 Eigenvalues --- 0.40237 0.57703 0.58521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10934 -0.12517 0.01583 Iteration 1 RMS(Cart)= 0.00017710 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02629 0.00000 -0.00002 0.00001 -0.00001 2.02628 R2 2.02946 0.00001 0.00003 0.00000 0.00003 2.02949 R3 2.62395 0.00000 0.00002 -0.00002 0.00000 2.62396 R4 2.02946 0.00001 0.00003 -0.00001 0.00003 2.02949 R5 2.02629 0.00000 -0.00002 0.00001 -0.00001 2.02628 R6 2.62394 0.00001 0.00002 -0.00001 0.00001 2.62395 R7 2.03247 0.00002 0.00003 0.00003 0.00006 2.03253 A1 2.05003 0.00000 -0.00003 0.00000 -0.00003 2.05000 A2 2.11918 0.00000 0.00002 -0.00003 -0.00001 2.11917 A3 2.11398 0.00001 0.00000 0.00003 0.00004 2.11401 A4 2.05001 0.00000 -0.00003 0.00000 -0.00002 2.04999 A5 2.11397 0.00001 0.00000 0.00004 0.00004 2.11401 A6 2.11920 0.00000 0.00002 -0.00004 -0.00002 2.11918 A7 2.16917 0.00003 0.00001 0.00015 0.00016 2.16932 A8 2.05700 -0.00002 0.00000 -0.00007 -0.00008 2.05693 A9 2.05702 -0.00002 -0.00001 -0.00008 -0.00008 2.05693 D1 3.14134 0.00000 0.00028 -0.00008 0.00020 3.14154 D2 -0.00004 0.00000 0.00016 -0.00010 0.00006 0.00002 D3 -0.00053 0.00001 0.00016 0.00031 0.00047 -0.00006 D4 3.14127 0.00001 0.00004 0.00029 0.00033 -3.14158 D5 0.00053 -0.00001 -0.00016 -0.00030 -0.00047 0.00006 D6 -3.14127 -0.00001 -0.00004 -0.00028 -0.00033 3.14158 D7 -3.14134 0.00000 -0.00028 0.00008 -0.00020 -3.14154 D8 0.00004 0.00000 -0.00016 0.00010 -0.00006 -0.00002 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.371643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0723 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3885 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0755 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.458 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4201 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.1219 -DE/DX = 0.0 ! ! A4 A(5,4,6) 117.4572 -DE/DX = 0.0 ! ! A5 A(5,4,8) 121.1217 -DE/DX = 0.0 ! ! A6 A(6,4,8) 121.4211 -DE/DX = 0.0 ! ! A7 A(1,8,4) 124.2841 -DE/DX = 0.0 ! ! A8 A(1,8,7) 117.8576 -DE/DX = 0.0 ! ! A9 A(4,8,7) 117.8583 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 179.9855 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) -0.0024 -DE/DX = 0.0 ! ! D3 D(3,1,8,4) -0.0305 -DE/DX = 0.0 ! ! D4 D(3,1,8,7) -180.0183 -DE/DX = 0.0 ! ! D5 D(5,4,8,1) 0.0304 -DE/DX = 0.0 ! ! D6 D(5,4,8,7) 180.0182 -DE/DX = 0.0 ! ! D7 D(6,4,8,1) -179.9855 -DE/DX = 0.0 ! ! D8 D(6,4,8,7) 0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111503 0.913237 0.005066 2 1 0 -3.182901 0.870999 0.013893 3 1 0 -1.654355 1.884869 -0.012186 4 6 0 0.046986 -0.256835 0.005078 5 1 0 0.611643 0.656522 -0.012175 6 1 0 0.596354 -1.177634 0.013914 7 1 0 -1.853919 -1.187559 0.033401 8 6 0 -1.341423 -0.242140 0.015807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072267 0.000000 3 H 1.073942 1.834411 0.000000 4 C 2.455227 3.421148 2.735279 0.000000 5 H 2.735274 3.800690 2.577515 1.073944 0.000000 6 H 3.421156 4.298799 3.800697 1.072266 1.834405 7 H 2.116718 2.450354 3.079239 2.116717 3.079238 8 C 1.388537 2.151773 2.150088 1.388528 2.150080 6 7 8 6 H 0.000000 7 H 2.450371 0.000000 8 C 2.151774 1.075536 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 -1.227615 0.198633 -0.000059 2 1 0 -2.149396 -0.349159 -0.000166 3 1 0 -1.288762 1.270833 0.000185 4 6 0 1.227612 0.198632 -0.000059 5 1 0 1.288754 1.270834 0.000184 6 1 0 2.149403 -0.349143 -0.000165 7 1 0 -0.000002 -1.525739 0.000133 8 6 0 0.000003 -0.450203 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7906828 10.3500274 8.7055402 ********************************************************************** 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 -11.17269 -11.16513 -1.07195 -0.94487 Alpha occ. eigenvalues -- -0.75875 -0.65683 -0.60320 -0.53999 -0.50764 Alpha occ. eigenvalues -- -0.46076 -0.33664 Alpha virt. eigenvalues -- 0.23152 0.28174 0.30865 0.32957 0.37782 Alpha virt. eigenvalues -- 0.39116 0.53008 0.58431 0.87940 0.90292 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02666 1.08344 1.12328 Alpha virt. eigenvalues -- 1.12846 1.30906 1.34490 1.38286 1.41032 Alpha virt. eigenvalues -- 1.56122 1.60753 1.73847 1.82614 2.07171 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05745 -0.86915 Beta occ. eigenvalues -- -0.74875 -0.64758 -0.59269 -0.52853 -0.50416 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27090 0.28823 0.31852 0.34899 Beta virt. eigenvalues -- 0.38799 0.39226 0.53164 0.59058 0.88565 Beta virt. eigenvalues -- 0.90771 1.00469 1.03562 1.09278 1.10779 Beta virt. eigenvalues -- 1.11227 1.13331 1.31476 1.35480 1.38391 Beta virt. eigenvalues -- 1.41729 1.56680 1.61108 1.74686 1.86438 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343601 0.389375 0.392809 -0.089458 0.001490 0.002234 2 H 0.389375 0.463684 -0.020251 0.002234 0.000019 -0.000043 3 H 0.392809 -0.020251 0.465834 0.001490 0.001595 0.000019 4 C -0.089458 0.002234 0.001490 5.343595 0.392809 0.389375 5 H 0.001490 0.000019 0.001595 0.392809 0.465837 -0.020252 6 H 0.002234 -0.000043 0.000019 0.389375 -0.020252 0.463683 7 H -0.036097 -0.001179 0.001808 -0.036096 0.001808 -0.001179 8 C 0.386971 -0.045912 -0.051654 0.386974 -0.051655 -0.045911 7 8 1 C -0.036097 0.386971 2 H -0.001179 -0.045912 3 H 0.001808 -0.051654 4 C -0.036096 0.386974 5 H 0.001808 -0.051655 6 H -0.001179 -0.045911 7 H 0.443984 0.398686 8 C 0.398686 5.309767 Mulliken atomic charges: 1 1 C -0.390924 2 H 0.212074 3 H 0.208350 4 C -0.390923 5 H 0.208349 6 H 0.212075 7 H 0.228266 8 C -0.287266 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029501 4 C 0.029500 8 C -0.059001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159780 -0.018091 -0.018447 -0.030226 0.000024 -0.000020 2 H -0.018091 -0.074774 0.002513 -0.000020 -0.000010 0.000005 3 H -0.018447 0.002513 -0.072380 0.000024 -0.000068 -0.000010 4 C -0.030226 -0.000020 0.000024 1.159761 -0.018446 -0.018091 5 H 0.000024 -0.000010 -0.000068 -0.018446 -0.072379 0.002513 6 H -0.000020 0.000005 -0.000010 -0.018091 0.002513 -0.074773 7 H -0.004156 0.000210 -0.000001 -0.004156 -0.000001 0.000210 8 C -0.008400 0.002571 0.002704 -0.008399 0.002704 0.002571 7 8 1 C -0.004156 -0.008400 2 H 0.000210 0.002571 3 H -0.000001 0.002704 4 C -0.004156 -0.008399 5 H -0.000001 0.002704 6 H 0.000210 0.002571 7 H 0.050408 0.015424 8 C 0.015424 -0.881503 Mulliken atomic spin densities: 1 1 C 1.080465 2 H -0.087597 3 H -0.085665 4 C 1.080448 5 H -0.085664 6 H -0.087595 7 H 0.057937 8 C -0.872329 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0292 Z= 0.0003 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7684 YY= -17.6634 ZZ= -22.3675 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4980 YY= 1.6031 ZZ= -3.1011 XY= 0.0000 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.4363 ZZZ= 0.0003 XYY= -0.0001 XXY= -0.9626 XXZ= -0.0004 XZZ= 0.0000 YZZ= -0.0199 YYZ= 0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9418 YYYY= -45.4764 ZZZZ= -23.3131 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0011 ZZZX= 0.0000 ZZZY= 0.0005 XXYY= -34.6768 XXZZ= -35.6030 YYZZ= -13.2328 XXYZ= 0.0015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502751237727D+01 E-N=-5.939347004892D+02 KE= 1.727145846773D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61360 74.08169 69.25244 2 H(1) -0.02193 -98.03752 -34.98222 -32.70180 3 H(1) -0.02146 -95.93839 -34.23320 -32.00160 4 C(13) 0.18467 207.60936 74.08018 69.25103 5 H(1) -0.02146 -95.93688 -34.23266 -32.00110 6 H(1) -0.02193 -98.03590 -34.98165 -32.70126 7 H(1) 0.01482 66.25273 23.64062 22.09953 8 C(13) -0.16276 -182.97529 -65.29013 -61.03399 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367582 -0.365518 0.733101 2 Atom 0.032190 -0.022642 -0.009548 3 Atom -0.055478 0.067068 -0.011591 4 Atom -0.367577 -0.365511 0.733088 5 Atom -0.055476 0.067067 -0.011591 6 Atom 0.032192 -0.022644 -0.009548 7 Atom 0.042088 -0.037911 -0.004177 8 Atom 0.260039 0.218583 -0.478621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014906 -0.000166 -0.000154 2 Atom 0.063085 0.000004 0.000001 3 Atom -0.003655 -0.000010 0.000024 4 Atom -0.014907 0.000166 -0.000152 5 Atom 0.003655 0.000010 0.000024 6 Atom -0.063083 -0.000004 0.000001 7 Atom -0.000001 0.000000 -0.000004 8 Atom 0.000001 0.000000 -0.000066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.193 -18.267 -17.076 0.7311 -0.6822 0.0000 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.6822 0.7311 0.0002 Bcc 0.7331 98.375 35.103 32.814 -0.0002 -0.0001 1.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5484 0.8362 0.0000 2 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.092 0.8362 0.5484 0.0000 Baa -0.0556 -29.658 -10.583 -9.893 0.9996 0.0298 0.0002 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0002 -0.0003 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0298 0.9996 0.0003 Baa -0.3815 -51.192 -18.267 -17.076 0.7311 0.6822 0.0000 4 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.6822 0.7311 0.0002 Bcc 0.7331 98.373 35.102 32.814 0.0002 -0.0001 1.0000 Baa -0.0556 -29.658 -10.583 -9.893 0.9996 -0.0298 -0.0002 5 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0002 -0.0003 1.0000 Bcc 0.0672 35.842 12.789 11.956 0.0298 0.9996 0.0003 Baa -0.0640 -34.152 -12.186 -11.392 0.5484 0.8362 0.0000 6 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 -0.5484 0.0000 Baa -0.0379 -20.228 -7.218 -6.747 0.0000 1.0000 0.0001 7 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 0.0000 -0.0001 1.0000 Bcc 0.0421 22.456 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.4786 -64.226 -22.918 -21.424 0.0000 0.0001 1.0000 8 C(13) Bbb 0.2186 29.332 10.466 9.784 0.0000 1.0000 -0.0001 Bcc 0.2600 34.895 12.451 11.640 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP77|FOpt|UHF|3-21G|C3H5(2)|MC1210|02-Feb-2013|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,2|C,-2.1115027737, 0.9132369544,0.0050658455|H,-3.1829011815,0.8709994564,0.0138926698|H, -1.6543549378,1.8848689609,-0.0121857514|C,0.0469856573,-0.2568345707, 0.0050781065|H,0.611643087,0.6565216902,-0.0121748194|H,0.5963542298,- 1.1776336248,0.0139144189|H,-1.8539194574,-1.1875585677,0.0334013673|C ,-1.3414228536,-0.2421403787,0.0158074728||Version=EM64W-G09RevC.01|St ate=2-A|HF=-115.8230401|S2=0.974643|S2-1=0.|S2A=0.758972|RMSD=8.967e-0 09|RMSF=1.559e-005|Dipole=-0.0054689,-0.0100882,0.0002915|Quadrupole=1 .1312807,1.1733888,-2.3046696,0.0323484,-0.0269973,-0.0498373|PG=C01 [ X(C3H5)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 02 16:22:03 2013.