Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135423/Gau-1981640.inp" -scrdir="/scratch/webmo-1704971/135423/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981641. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-May-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C5H10 trans-2-pentene --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50555 B2 1.34144 B3 1.50845 B4 1.53413 B5 1.11465 B6 1.11447 B7 1.11483 B8 1.11569 B9 1.1159 B10 1.10283 B11 1.10361 B12 1.11392 B13 1.11416 B14 1.11411 A1 123.84088 A2 124.1567 A3 110.96574 A4 111.05635 A5 111.04056 A6 111.37511 A7 108.43039 A8 110.8269 A9 119.25534 A10 116.54427 A11 112.3617 A12 110.03171 A13 110.22165 D1 -179.5626 D2 126.41392 D3 -179.61963 D4 -59.68751 D5 60.65432 D6 -112.99213 D7 4.46666 D8 0.74427 D9 179.84867 D10 5.07735 D11 125.02711 D12 -115.43077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 estimate D2E/DX2 ! ! R2 R(1,13) 1.1139 estimate D2E/DX2 ! ! R3 R(1,14) 1.1142 estimate D2E/DX2 ! ! R4 R(1,15) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,12) 1.1036 estimate D2E/DX2 ! ! R7 R(3,4) 1.5084 estimate D2E/DX2 ! ! R8 R(3,11) 1.1028 estimate D2E/DX2 ! ! R9 R(4,5) 1.5341 estimate D2E/DX2 ! ! R10 R(4,9) 1.1157 estimate D2E/DX2 ! ! R11 R(4,10) 1.1159 estimate D2E/DX2 ! ! R12 R(5,6) 1.1146 estimate D2E/DX2 ! ! R13 R(5,7) 1.1145 estimate D2E/DX2 ! ! R14 R(5,8) 1.1148 estimate D2E/DX2 ! ! A1 A(2,1,13) 112.3617 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.0317 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.2217 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.6647 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.0015 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.4382 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.8409 estimate D2E/DX2 ! ! A8 A(1,2,12) 116.5443 estimate D2E/DX2 ! ! A9 A(3,2,12) 119.6147 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.1567 estimate D2E/DX2 ! ! A11 A(2,3,11) 119.2553 estimate D2E/DX2 ! ! A12 A(4,3,11) 116.5873 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.9657 estimate D2E/DX2 ! ! A14 A(3,4,9) 108.4304 estimate D2E/DX2 ! ! A15 A(3,4,10) 110.8269 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.7402 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.5484 estimate D2E/DX2 ! ! A18 A(9,4,10) 107.2456 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.0563 estimate D2E/DX2 ! ! A20 A(4,5,7) 111.0406 estimate D2E/DX2 ! ! A21 A(4,5,8) 111.3751 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.7952 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.4555 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.9502 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 5.0774 estimate D2E/DX2 ! ! D2 D(13,1,2,12) -175.074 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 125.0271 estimate D2E/DX2 ! ! D4 D(14,1,2,12) -55.1242 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -115.4308 estimate D2E/DX2 ! ! D6 D(15,1,2,12) 64.4179 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.5626 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0.7443 estimate D2E/DX2 ! ! D9 D(12,2,3,4) 0.5931 estimate D2E/DX2 ! ! D10 D(12,2,3,11) -179.1 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 126.4139 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -112.9921 estimate D2E/DX2 ! ! D13 D(2,3,4,10) 4.4667 estimate D2E/DX2 ! ! D14 D(11,3,4,5) -53.8855 estimate D2E/DX2 ! ! D15 D(11,3,4,9) 66.7085 estimate D2E/DX2 ! ! D16 D(11,3,4,10) -175.8327 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -179.6196 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -59.6875 estimate D2E/DX2 ! ! D19 D(3,4,5,8) 60.6543 estimate D2E/DX2 ! ! D20 D(9,4,5,6) 60.565 estimate D2E/DX2 ! ! D21 D(9,4,5,7) -179.5029 estimate D2E/DX2 ! ! D22 D(9,4,5,8) -59.1611 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -56.9293 estimate D2E/DX2 ! ! D24 D(10,4,5,7) 63.0028 estimate D2E/DX2 ! ! D25 D(10,4,5,8) -176.6553 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505549 3 6 0 1.114182 0.000000 2.252580 4 6 0 1.122517 -0.009529 3.760973 5 6 0 1.980823 -1.162176 4.297896 6 1 0 1.982499 -1.174761 5.412471 7 1 0 1.593775 -2.146513 3.946745 8 1 0 3.040151 -1.070207 3.962910 9 1 0 1.533754 0.964364 4.117593 10 1 0 0.085260 -0.097717 4.162916 11 1 0 2.097601 0.012498 1.753626 12 1 0 -0.987275 0.002608 1.998740 13 1 0 1.026114 -0.091169 -0.423794 14 1 0 -0.600801 -0.857169 -0.381645 15 1 0 -0.448931 0.944138 -0.385094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505549 0.000000 3 C 2.513070 1.341438 0.000000 4 C 3.924927 2.519340 1.508446 0.000000 5 C 4.873010 3.615455 2.506998 1.534135 0.000000 6 H 5.882619 4.535902 3.481227 2.196538 1.114647 7 H 4.767015 3.620369 2.776278 2.196200 1.114465 8 H 5.108083 4.052960 2.789252 2.200713 1.114832 9 H 4.498552 3.178864 2.141101 1.115689 2.180493 10 H 4.164935 2.660530 2.172007 1.115902 2.178176 11 H 2.734098 2.112257 1.102826 2.231752 2.804783 12 H 2.229278 1.103610 2.116733 2.748969 3.930959 13 H 1.113923 2.187141 2.679375 4.186674 4.934864 14 H 1.114160 2.158055 3.258074 4.566136 5.353122 15 H 1.114106 2.160432 3.208122 4.535284 5.680727 6 7 8 9 10 6 H 0.000000 7 H 1.801045 0.000000 8 H 1.797439 1.802970 0.000000 9 H 2.540459 3.116143 2.536264 0.000000 10 H 2.514146 2.553412 3.117230 1.796721 0.000000 11 H 3.848373 3.118483 2.634689 2.610041 3.141074 12 H 4.675394 3.882687 4.607500 3.430758 2.417447 13 H 6.012556 4.862950 4.925244 4.689995 4.682218 14 H 6.351856 5.021307 5.672484 5.302589 4.658377 15 H 6.634255 5.699965 5.927598 4.919923 4.696298 11 12 13 14 15 11 H 0.000000 12 H 3.094614 0.000000 13 H 2.428989 3.151381 0.000000 14 H 3.549236 2.560236 1.798718 0.000000 15 H 3.453535 2.618961 1.802531 1.807701 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.527071 -0.278419 0.061708 2 6 0 -1.180211 0.379629 0.201775 3 6 0 -0.058666 -0.085341 -0.368661 4 6 0 1.295891 0.562772 -0.225366 5 6 0 2.338566 -0.448136 0.269066 6 1 0 3.338671 0.030890 0.382032 7 1 0 2.049028 -0.869692 1.259264 8 1 0 2.452817 -1.296334 -0.445327 9 1 0 1.602093 0.963773 -1.220455 10 1 0 1.249819 1.426643 0.479504 11 1 0 -0.107282 -0.995124 -0.990076 12 1 0 -1.141112 1.297965 0.812583 13 1 0 -2.471908 -1.242869 -0.492924 14 1 0 -2.954363 -0.491304 1.068413 15 1 0 -3.228821 0.393017 -0.484144 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0457058 2.0871491 2.0152272 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.6724048184 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.46D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.537948226 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0115 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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 1-A. Alpha occ. eigenvalues -- -10.18551 -10.18178 -10.18009 -10.17790 -10.17689 Alpha occ. eigenvalues -- -0.79520 -0.74467 -0.66948 -0.59574 -0.54012 Alpha occ. eigenvalues -- -0.44629 -0.44385 -0.40832 -0.40201 -0.38720 Alpha occ. eigenvalues -- -0.36117 -0.35204 -0.33532 -0.32272 -0.23404 Alpha virt. eigenvalues -- 0.03252 0.10987 0.11393 0.11949 0.15015 Alpha virt. eigenvalues -- 0.16347 0.16669 0.17593 0.18090 0.18554 Alpha virt. eigenvalues -- 0.19346 0.23782 0.26034 0.31180 0.42256 Alpha virt. eigenvalues -- 0.50807 0.52045 0.53550 0.54216 0.57194 Alpha virt. eigenvalues -- 0.60219 0.61318 0.63812 0.64614 0.70492 Alpha virt. eigenvalues -- 0.73485 0.76494 0.77626 0.79547 0.83326 Alpha virt. eigenvalues -- 0.86414 0.87578 0.88312 0.88919 0.90209 Alpha virt. eigenvalues -- 0.92065 0.93862 0.94552 0.95885 1.01734 Alpha virt. eigenvalues -- 1.13239 1.20740 1.26267 1.33916 1.41100 Alpha virt. eigenvalues -- 1.44790 1.53641 1.63373 1.64931 1.77900 Alpha virt. eigenvalues -- 1.81888 1.86763 1.92233 1.95836 1.96942 Alpha virt. eigenvalues -- 1.99671 2.06709 2.14909 2.20548 2.25611 Alpha virt. eigenvalues -- 2.26568 2.28974 2.33231 2.36627 2.42331 Alpha virt. eigenvalues -- 2.49814 2.58929 2.69198 2.84264 2.94050 Alpha virt. eigenvalues -- 4.11385 4.16592 4.26431 4.38848 4.48214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104760 0.364202 -0.027314 0.005664 -0.000164 0.000003 2 C 0.364202 4.837184 0.705038 -0.025412 -0.000969 -0.000043 3 C -0.027314 0.705038 4.835951 0.384281 -0.050091 0.004380 4 C 0.005664 -0.025412 0.384281 4.998458 0.355749 -0.027514 5 C -0.000164 -0.000969 -0.050091 0.355749 5.099784 0.362971 6 H 0.000003 -0.000043 0.004380 -0.027514 0.362971 0.586912 7 H -0.000050 0.001027 -0.000033 -0.035732 0.372531 -0.029257 8 H 0.000005 0.000228 -0.003811 -0.035852 0.375493 -0.030419 9 H -0.000217 -0.001264 -0.037255 0.366775 -0.043119 -0.002102 10 H 0.000161 -0.005545 -0.039535 0.372420 -0.036287 -0.002812 11 H -0.011725 -0.044762 0.359166 -0.057084 -0.001430 -0.000068 12 H -0.056540 0.363577 -0.044015 -0.012325 0.000267 -0.000008 13 H 0.371879 -0.034680 -0.005580 0.000105 0.000002 0.000000 14 H 0.365170 -0.031907 -0.000425 -0.000132 0.000016 -0.000000 15 H 0.364295 -0.032910 -0.001384 -0.000205 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000050 0.000005 -0.000217 0.000161 -0.011725 -0.056540 2 C 0.001027 0.000228 -0.001264 -0.005545 -0.044762 0.363577 3 C -0.000033 -0.003811 -0.037255 -0.039535 0.359166 -0.044015 4 C -0.035732 -0.035852 0.366775 0.372420 -0.057084 -0.012325 5 C 0.372531 0.375493 -0.043119 -0.036287 -0.001430 0.000267 6 H -0.029257 -0.030419 -0.002102 -0.002812 -0.000068 -0.000008 7 H 0.573751 -0.030663 0.005217 -0.003690 0.000028 0.000051 8 H -0.030663 0.581031 -0.004157 0.004719 0.003863 0.000012 9 H 0.005217 -0.004157 0.611513 -0.034098 -0.000547 0.000249 10 H -0.003690 0.004719 -0.034098 0.597428 0.004782 0.006972 11 H 0.000028 0.003863 -0.000547 0.004782 0.619862 0.006497 12 H 0.000051 0.000012 0.000249 0.006972 0.006497 0.614369 13 H 0.000000 -0.000001 -0.000003 0.000015 0.006932 0.004300 14 H -0.000004 0.000000 -0.000005 0.000005 0.000158 -0.001065 15 H 0.000001 0.000000 0.000030 -0.000007 0.000228 0.000101 13 14 15 1 C 0.371879 0.365170 0.364295 2 C -0.034680 -0.031907 -0.032910 3 C -0.005580 -0.000425 -0.001384 4 C 0.000105 -0.000132 -0.000205 5 C 0.000002 0.000016 -0.000004 6 H 0.000000 -0.000000 0.000000 7 H 0.000000 -0.000004 0.000001 8 H -0.000001 0.000000 0.000000 9 H -0.000003 -0.000005 0.000030 10 H 0.000015 0.000005 -0.000007 11 H 0.006932 0.000158 0.000228 12 H 0.004300 -0.001065 0.000101 13 H 0.566373 -0.028804 -0.028256 14 H -0.028804 0.582051 -0.033587 15 H -0.028256 -0.033587 0.581174 Mulliken charges: 1 1 C -0.480130 2 C -0.093765 3 C -0.079374 4 C -0.289197 5 C -0.434750 6 H 0.137958 7 H 0.146822 8 H 0.139552 9 H 0.138982 10 H 0.135472 11 H 0.114099 12 H 0.117558 13 H 0.147717 14 H 0.148530 15 H 0.150522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033360 2 C 0.023794 3 C 0.034726 4 C -0.014742 5 C -0.010418 Electronic spatial extent (au): = 662.1308 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0310 Y= 0.0350 Z= -0.0075 Tot= 0.0474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4496 YY= -32.8906 ZZ= -33.3030 XY= 0.2123 XZ= -0.5530 YZ= 1.1249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4314 YY= -0.0095 ZZ= -0.4219 XY= 0.2123 XZ= -0.5530 YZ= 1.1249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0467 YYY= 0.0468 ZZZ= 0.4627 XYY= -0.5264 XXY= 1.5917 XXZ= 0.0190 XZZ= 0.0852 YZZ= -0.3699 YYZ= -0.0742 XYZ= -0.1838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -741.0181 YYYY= -103.1936 ZZZZ= -74.7147 XXXY= 1.2559 XXXZ= -0.7687 YYYX= 0.5198 YYYZ= 3.6568 ZZZX= -2.5512 ZZZY= -0.1679 XXYY= -140.1105 XXZZ= -133.9722 YYZZ= -28.1753 XXYZ= 0.4533 YYXZ= -0.2374 ZZXY= 0.4158 N-N= 1.676724048184D+02 E-N=-7.889268595232D+02 KE= 1.943020321401D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001611520 -0.000676136 -0.006053007 2 6 0.006194242 -0.000687040 0.000665726 3 6 -0.008919119 0.002084257 -0.001104774 4 6 -0.000802033 0.004698719 0.000781859 5 6 0.006555448 -0.008015728 0.009206859 6 1 0.000644203 -0.000376240 -0.010995559 7 1 0.004274156 0.010348655 0.003281706 8 1 -0.010769848 -0.001440256 0.002879683 9 1 -0.003517762 -0.008770330 0.000167099 10 1 0.010211029 0.002526593 -0.005671243 11 1 -0.006216133 -0.000619944 0.003629592 12 1 0.007539772 -0.000308317 -0.003321064 13 1 -0.010269743 0.001573711 0.005652380 14 1 0.004232326 0.009559084 0.000536229 15 1 0.002454983 -0.009897026 0.000344513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010995559 RMS 0.005713990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011739675 RMS 0.004580259 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00654 0.00693 0.01564 0.01591 Eigenvalues --- 0.02863 0.04252 0.05440 0.05441 0.05479 Eigenvalues --- 0.07095 0.07340 0.09113 0.12661 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21926 0.22000 0.22000 Eigenvalues --- 0.29045 0.31507 0.31802 0.31983 0.32005 Eigenvalues --- 0.32094 0.32113 0.32132 0.32163 0.32169 Eigenvalues --- 0.32188 0.33286 0.33372 0.56884 RFO step: Lambda=-4.76106465D-03 EMin= 3.14408094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03510725 RMS(Int)= 0.00053661 Iteration 2 RMS(Cart)= 0.00065503 RMS(Int)= 0.00010794 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84507 -0.00048 0.00000 -0.00149 -0.00149 2.84359 R2 2.10501 -0.01174 0.00000 -0.03594 -0.03594 2.06907 R3 2.10546 -0.00982 0.00000 -0.03009 -0.03009 2.07537 R4 2.10536 -0.00950 0.00000 -0.02909 -0.02909 2.07627 R5 2.53495 -0.00588 0.00000 -0.01025 -0.01025 2.52470 R6 2.08552 -0.00823 0.00000 -0.02438 -0.02438 2.06115 R7 2.85055 -0.00031 0.00000 -0.00096 -0.00096 2.84959 R8 2.08404 -0.00719 0.00000 -0.02125 -0.02125 2.06279 R9 2.89909 0.00154 0.00000 0.00520 0.00520 2.90430 R10 2.10835 -0.00890 0.00000 -0.02740 -0.02740 2.08095 R11 2.10875 -0.01173 0.00000 -0.03615 -0.03615 2.07260 R12 2.10638 -0.01099 0.00000 -0.03372 -0.03372 2.07266 R13 2.10603 -0.01166 0.00000 -0.03575 -0.03575 2.07028 R14 2.10673 -0.01122 0.00000 -0.03444 -0.03444 2.07229 A1 1.96108 -0.00305 0.00000 -0.01718 -0.01709 1.94399 A2 1.92042 0.00399 0.00000 0.02433 0.02428 1.94469 A3 1.92373 0.00397 0.00000 0.02267 0.02262 1.94635 A4 1.87910 -0.00007 0.00000 0.00226 0.00234 1.88145 A5 1.88498 -0.00059 0.00000 -0.00375 -0.00366 1.88133 A6 1.89260 -0.00453 0.00000 -0.03012 -0.03031 1.86230 A7 2.16143 0.00568 0.00000 0.02528 0.02528 2.18671 A8 2.03408 -0.00243 0.00000 -0.01013 -0.01013 2.02396 A9 2.08767 -0.00326 0.00000 -0.01516 -0.01516 2.07251 A10 2.16694 0.00542 0.00000 0.02411 0.02408 2.19102 A11 2.08140 -0.00226 0.00000 -0.00931 -0.00934 2.07206 A12 2.03483 -0.00315 0.00000 -0.01474 -0.01476 2.02007 A13 1.93672 0.00616 0.00000 0.03220 0.03209 1.96881 A14 1.89247 0.00073 0.00000 0.01965 0.01967 1.91214 A15 1.93429 -0.00387 0.00000 -0.02430 -0.02430 1.90999 A16 1.91533 -0.00359 0.00000 -0.01778 -0.01822 1.89711 A17 1.91198 0.00015 0.00000 0.00353 0.00363 1.91561 A18 1.87179 0.00017 0.00000 -0.01500 -0.01500 1.85679 A19 1.93830 0.00135 0.00000 0.01083 0.01082 1.94912 A20 1.93802 -0.00041 0.00000 -0.00380 -0.00382 1.93421 A21 1.94386 -0.00004 0.00000 -0.00155 -0.00157 1.94229 A22 1.88138 -0.00021 0.00000 0.00115 0.00114 1.88252 A23 1.87545 -0.00040 0.00000 0.00008 0.00007 1.87552 A24 1.88409 -0.00034 0.00000 -0.00696 -0.00698 1.87710 D1 0.08862 -0.00044 0.00000 -0.02132 -0.02132 0.06729 D2 -3.05562 -0.00044 0.00000 -0.02153 -0.02153 -3.07715 D3 2.18213 0.00020 0.00000 -0.01309 -0.01320 2.16894 D4 -0.96210 0.00019 0.00000 -0.01330 -0.01341 -0.97551 D5 -2.01465 -0.00040 0.00000 -0.02079 -0.02068 -2.03533 D6 1.12430 -0.00041 0.00000 -0.02100 -0.02089 1.10341 D7 -3.13396 -0.00044 0.00000 -0.01055 -0.01054 3.13869 D8 0.01299 -0.00073 0.00000 -0.02462 -0.02463 -0.01164 D9 0.01035 -0.00044 0.00000 -0.01034 -0.01034 0.00002 D10 -3.12588 -0.00073 0.00000 -0.02441 -0.02442 3.13288 D11 2.20634 0.00020 0.00000 -0.03361 -0.03391 2.17243 D12 -1.97208 0.00002 0.00000 -0.02318 -0.02292 -1.99500 D13 0.07796 -0.00155 0.00000 -0.04349 -0.04343 0.03453 D14 -0.94048 0.00048 0.00000 -0.01987 -0.02019 -0.96067 D15 1.16428 0.00031 0.00000 -0.00944 -0.00919 1.15509 D16 -3.06886 -0.00127 0.00000 -0.02975 -0.02970 -3.09856 D17 -3.13495 0.00095 0.00000 0.00020 0.00008 -3.13488 D18 -1.04174 0.00132 0.00000 0.00632 0.00619 -1.03556 D19 1.05862 0.00058 0.00000 -0.00613 -0.00625 1.05237 D20 1.05706 -0.00154 0.00000 -0.03313 -0.03303 1.02403 D21 -3.13292 -0.00117 0.00000 -0.02701 -0.02692 3.12335 D22 -1.03256 -0.00191 0.00000 -0.03946 -0.03935 -1.07191 D23 -0.99360 0.00028 0.00000 -0.00656 -0.00653 -1.00013 D24 1.09961 0.00064 0.00000 -0.00044 -0.00042 1.09919 D25 -3.08322 -0.00009 0.00000 -0.01288 -0.01286 -3.09607 Item Value Threshold Converged? Maximum Force 0.011740 0.000450 NO RMS Force 0.004580 0.000300 NO Maximum Displacement 0.108541 0.001800 NO RMS Displacement 0.034985 0.001200 NO Predicted change in Energy=-2.448640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013970 0.008252 -0.011101 2 6 0 0.009927 -0.009885 1.493361 3 6 0 1.112316 0.004119 2.247995 4 6 0 1.142692 -0.010351 3.755558 5 6 0 1.979060 -1.167954 4.323421 6 1 0 1.983023 -1.164909 5.420212 7 1 0 1.582968 -2.133963 3.991524 8 1 0 3.022073 -1.106214 3.990467 9 1 0 1.558568 0.940001 4.125018 10 1 0 0.117485 -0.069952 4.140663 11 1 0 2.085764 0.019716 1.754328 12 1 0 -0.962824 -0.033804 1.986142 13 1 0 0.998017 -0.033732 -0.426956 14 1 0 -0.577944 -0.843827 -0.413624 15 1 0 -0.497486 0.916871 -0.395543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504761 0.000000 3 C 2.524292 1.336013 0.000000 4 C 3.940296 2.529959 1.507938 0.000000 5 C 4.913626 3.637011 2.536217 1.536888 0.000000 6 H 5.904528 4.543935 3.491091 2.193224 1.096802 7 H 4.812515 3.636892 2.798714 2.181571 1.095545 8 H 5.145108 4.063311 2.813578 2.188189 1.096606 9 H 4.522003 3.197842 2.144349 1.101191 2.158623 10 H 4.154581 2.650167 2.139479 1.096772 2.168980 11 H 2.743311 2.092386 1.091582 2.212512 2.832346 12 H 2.211577 1.090711 2.091940 2.750379 3.924775 13 H 1.094904 2.159747 2.677660 4.185081 4.981465 14 H 1.098240 2.162786 3.264997 4.586649 5.392859 15 H 1.098714 2.164325 3.226898 4.558680 5.722622 6 7 8 9 10 6 H 0.000000 7 H 1.772078 0.000000 8 H 1.768400 1.768415 0.000000 9 H 2.507655 3.076959 2.519315 0.000000 10 H 2.513247 2.535750 3.087560 1.759822 0.000000 11 H 3.853906 3.145820 2.672959 2.597120 3.094633 12 H 4.663717 3.861772 4.587678 3.446811 2.410464 13 H 6.036487 4.927079 4.976008 4.688587 4.651859 14 H 6.379286 5.073393 5.694294 5.324096 4.671620 15 H 6.656556 5.734304 5.976392 4.966223 4.682860 11 12 13 14 15 11 H 0.000000 12 H 3.057857 0.000000 13 H 2.438043 3.109331 0.000000 14 H 3.541336 2.561864 1.772028 0.000000 15 H 3.478508 2.606289 1.772333 1.762629 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.543875 -0.269660 0.059045 2 6 0 -1.185217 0.359077 0.210851 3 6 0 -0.064310 -0.075141 -0.372203 4 6 0 1.299076 0.552494 -0.226837 5 6 0 2.362313 -0.440661 0.268338 6 1 0 3.344309 0.036333 0.373854 7 1 0 2.083726 -0.855422 1.243316 8 1 0 2.477472 -1.280340 -0.427523 9 1 0 1.622216 0.960921 -1.197090 10 1 0 1.237407 1.403661 0.462090 11 1 0 -0.112625 -0.962346 -1.006303 12 1 0 -1.135866 1.240696 0.851135 13 1 0 -2.496219 -1.182521 -0.543640 14 1 0 -2.975102 -0.533251 1.034080 15 1 0 -3.253234 0.415614 -0.425083 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6077860 2.0590988 1.9957663 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9953619493 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.35D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999969 -0.007853 -0.000333 -0.000325 Ang= -0.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.540314252 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683289 -0.000332666 0.001034379 2 6 0.000741626 -0.000271690 -0.001221233 3 6 -0.000745986 0.000094821 0.001310573 4 6 -0.000003341 0.000066256 -0.001078598 5 6 0.000402046 -0.001194426 0.000522921 6 1 -0.000438008 0.000872663 -0.000430177 7 1 -0.000073061 -0.000266612 -0.000090662 8 1 0.000059573 0.000145282 -0.000446444 9 1 0.000016825 -0.000199968 -0.000209072 10 1 -0.000535573 0.000257400 0.000282297 11 1 0.000880279 0.000354244 -0.000468693 12 1 -0.000750663 0.000268893 0.000575619 13 1 0.000461975 0.000264669 -0.000153436 14 1 -0.000272547 0.000024567 0.000150112 15 1 -0.000426435 -0.000083431 0.000222414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310573 RMS 0.000553153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457819 RMS 0.000427681 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-03 DEPred=-2.45D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1065D-01 Trust test= 9.66D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00650 0.00691 0.01568 0.01587 Eigenvalues --- 0.02870 0.04064 0.05395 0.05417 0.05492 Eigenvalues --- 0.07077 0.07116 0.09401 0.12913 0.15818 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16365 0.21903 0.21991 0.22209 Eigenvalues --- 0.29029 0.30659 0.31671 0.31970 0.32026 Eigenvalues --- 0.32083 0.32108 0.32148 0.32166 0.32172 Eigenvalues --- 0.32694 0.33327 0.34814 0.56715 RFO step: Lambda=-1.26603874D-04 EMin= 3.14029599D-03 Quartic linear search produced a step of -0.01617. Iteration 1 RMS(Cart)= 0.02563645 RMS(Int)= 0.00039261 Iteration 2 RMS(Cart)= 0.00042553 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84359 -0.00126 0.00002 -0.00395 -0.00393 2.83966 R2 2.06907 0.00047 0.00058 0.00027 0.00085 2.06992 R3 2.07537 0.00007 0.00049 -0.00079 -0.00030 2.07507 R4 2.07627 0.00004 0.00047 -0.00083 -0.00036 2.07591 R5 2.52470 -0.00070 0.00017 -0.00155 -0.00138 2.52331 R6 2.06115 0.00092 0.00039 0.00192 0.00232 2.06346 R7 2.84959 -0.00146 0.00002 -0.00458 -0.00456 2.84503 R8 2.06279 0.00100 0.00034 0.00225 0.00260 2.06539 R9 2.90430 0.00014 -0.00008 0.00065 0.00057 2.90487 R10 2.08095 -0.00024 0.00044 -0.00163 -0.00119 2.07977 R11 2.07260 0.00059 0.00058 0.00061 0.00119 2.07379 R12 2.07266 -0.00043 0.00055 -0.00243 -0.00188 2.07077 R13 2.07028 0.00029 0.00058 -0.00029 0.00028 2.07056 R14 2.07229 0.00020 0.00056 -0.00052 0.00003 2.07232 A1 1.94399 0.00020 0.00028 0.00180 0.00207 1.94606 A2 1.94469 -0.00023 -0.00039 -0.00082 -0.00121 1.94348 A3 1.94635 -0.00042 -0.00037 -0.00271 -0.00308 1.94327 A4 1.88145 0.00029 -0.00004 0.00351 0.00346 1.88491 A5 1.88133 0.00019 0.00006 0.00146 0.00151 1.88284 A6 1.86230 -0.00001 0.00049 -0.00317 -0.00269 1.85961 A7 2.18671 -0.00014 -0.00041 0.00022 -0.00019 2.18652 A8 2.02396 0.00025 0.00016 0.00107 0.00124 2.02519 A9 2.07251 -0.00011 0.00025 -0.00130 -0.00105 2.07146 A10 2.19102 -0.00043 -0.00039 -0.00112 -0.00150 2.18952 A11 2.07206 0.00019 0.00015 0.00051 0.00066 2.07273 A12 2.02007 0.00024 0.00024 0.00060 0.00084 2.02091 A13 1.96881 0.00000 -0.00052 0.00125 0.00073 1.96954 A14 1.91214 -0.00025 -0.00032 -0.00277 -0.00309 1.90905 A15 1.90999 0.00017 0.00039 0.00188 0.00227 1.91226 A16 1.89711 0.00013 0.00029 -0.00068 -0.00038 1.89673 A17 1.91561 -0.00001 -0.00006 0.00143 0.00137 1.91697 A18 1.85679 -0.00005 0.00024 -0.00129 -0.00105 1.85574 A19 1.94912 -0.00132 -0.00017 -0.00824 -0.00842 1.94069 A20 1.93421 0.00037 0.00006 0.00275 0.00282 1.93702 A21 1.94229 -0.00028 0.00003 -0.00192 -0.00191 1.94038 A22 1.88252 0.00053 -0.00002 0.00361 0.00359 1.88612 A23 1.87552 0.00073 -0.00000 0.00334 0.00332 1.87884 A24 1.87710 0.00005 0.00011 0.00096 0.00107 1.87817 D1 0.06729 -0.00022 0.00034 -0.02174 -0.02140 0.04590 D2 -3.07715 -0.00025 0.00035 -0.02369 -0.02335 -3.10049 D3 2.16894 0.00014 0.00021 -0.01661 -0.01639 2.15254 D4 -0.97551 0.00010 0.00022 -0.01855 -0.01834 -0.99385 D5 -2.03533 -0.00031 0.00033 -0.02298 -0.02264 -2.05797 D6 1.10341 -0.00034 0.00034 -0.02493 -0.02459 1.07883 D7 3.13869 -0.00000 0.00017 -0.00092 -0.00075 3.13793 D8 -0.01164 -0.00001 0.00040 -0.00175 -0.00135 -0.01299 D9 0.00002 0.00003 0.00017 0.00107 0.00124 0.00125 D10 3.13288 0.00002 0.00039 0.00024 0.00064 3.13351 D11 2.17243 -0.00017 0.00055 -0.03029 -0.02974 2.14269 D12 -1.99500 -0.00018 0.00037 -0.03228 -0.03192 -2.02692 D13 0.03453 -0.00028 0.00070 -0.03434 -0.03364 0.00089 D14 -0.96067 -0.00016 0.00033 -0.02948 -0.02915 -0.98982 D15 1.15509 -0.00017 0.00015 -0.03147 -0.03133 1.12376 D16 -3.09856 -0.00028 0.00048 -0.03353 -0.03306 -3.13162 D17 -3.13488 -0.00030 -0.00000 -0.03062 -0.03061 3.11770 D18 -1.03556 -0.00026 -0.00010 -0.02971 -0.02981 -1.06536 D19 1.05237 -0.00014 0.00010 -0.02794 -0.02785 1.02452 D20 1.02403 -0.00007 0.00053 -0.02745 -0.02691 0.99712 D21 3.12335 -0.00004 0.00044 -0.02654 -0.02610 3.09725 D22 -1.07191 0.00009 0.00064 -0.02477 -0.02414 -1.09605 D23 -1.00013 -0.00008 0.00011 -0.02631 -0.02619 -1.02633 D24 1.09919 -0.00004 0.00001 -0.02540 -0.02539 1.07380 D25 -3.09607 0.00008 0.00021 -0.02363 -0.02343 -3.11950 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.075482 0.001800 NO RMS Displacement 0.025645 0.001200 NO Predicted change in Energy=-6.404905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009452 0.006891 -0.007590 2 6 0 0.015495 -0.016870 1.494699 3 6 0 1.117392 0.013430 2.248275 4 6 0 1.146727 -0.005716 3.753390 5 6 0 1.968059 -1.175287 4.319492 6 1 0 1.991425 -1.149425 5.414744 7 1 0 1.544454 -2.137635 4.011281 8 1 0 3.004824 -1.139989 3.963882 9 1 0 1.576575 0.937872 4.122328 10 1 0 0.120768 -0.049475 4.140412 11 1 0 2.091662 0.046862 1.754077 12 1 0 -0.956984 -0.057993 1.989596 13 1 0 1.002843 0.006211 -0.425986 14 1 0 -0.544462 -0.862406 -0.412390 15 1 0 -0.529659 0.897896 -0.384743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502684 0.000000 3 C 2.521655 1.335280 0.000000 4 C 3.934701 2.526162 1.505523 0.000000 5 C 4.902217 3.624071 2.535078 1.537190 0.000000 6 H 5.894258 4.533623 3.484637 2.186706 1.095807 7 H 4.812997 3.628849 2.813833 2.183981 1.095696 8 H 5.116032 4.036626 2.799301 2.187100 1.096624 9 H 4.520887 3.202021 2.139513 1.100564 2.158141 10 H 4.150427 2.648007 2.139486 1.097403 2.170716 11 H 2.742215 2.093278 1.092955 2.211995 2.844342 12 H 2.211510 1.091938 2.091663 2.745779 3.902901 13 H 1.095352 2.159727 2.676723 4.181869 4.984691 14 H 1.098079 2.159970 3.256990 4.576872 5.366690 15 H 1.098522 2.160160 3.229217 4.555319 5.715462 6 7 8 9 10 6 H 0.000000 7 H 1.773711 0.000000 8 H 1.769764 1.769244 0.000000 9 H 2.489829 3.077678 2.526362 0.000000 10 H 2.516580 2.530607 3.088392 1.759134 0.000000 11 H 3.852484 3.188485 2.669405 2.582214 3.096498 12 H 4.649299 3.830054 4.556802 3.458209 2.405750 13 H 6.035472 4.957698 4.959098 4.678068 4.651145 14 H 6.361494 5.055556 5.641476 5.320100 4.672407 15 H 6.646912 5.730744 5.962893 4.975089 4.668789 11 12 13 14 15 11 H 0.000000 12 H 3.059528 0.000000 13 H 2.437182 3.111283 0.000000 14 H 3.531218 2.566474 1.774496 0.000000 15 H 3.488572 2.594960 1.773517 1.760582 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.539302 -0.268207 0.058468 2 6 0 -1.180017 0.351873 0.219415 3 6 0 -0.064676 -0.067856 -0.382925 4 6 0 1.298059 0.553065 -0.227974 5 6 0 2.355065 -0.444539 0.272505 6 1 0 3.340126 0.028818 0.352380 7 1 0 2.086528 -0.838786 1.258916 8 1 0 2.450213 -1.296938 -0.410831 9 1 0 1.626973 0.958497 -1.196830 10 1 0 1.236981 1.406714 0.458936 11 1 0 -0.118556 -0.938074 -1.041993 12 1 0 -1.123355 1.216722 0.883610 13 1 0 -2.503580 -1.151578 -0.588198 14 1 0 -2.956740 -0.573500 1.027137 15 1 0 -3.253368 0.442115 -0.380054 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4961893 2.0658861 2.0054159 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1303042551 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.35D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005251 -0.000305 0.000482 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.540400173 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183659 -0.000087968 0.000267573 2 6 -0.000089649 -0.000154666 -0.000515027 3 6 0.000084474 -0.000003894 0.000493128 4 6 -0.000045114 -0.000049327 -0.000549754 5 6 0.000039432 -0.000379145 0.000289950 6 1 -0.000033649 0.000123951 0.000215809 7 1 -0.000060747 -0.000026509 -0.000090285 8 1 0.000088372 0.000042197 -0.000164342 9 1 0.000242537 0.000050616 0.000129691 10 1 -0.000157646 0.000043908 0.000095529 11 1 0.000068098 0.000273182 -0.000051032 12 1 -0.000094767 0.000213007 0.000105267 13 1 0.000073245 0.000082041 -0.000041368 14 1 -0.000066668 -0.000238165 -0.000133042 15 1 -0.000231578 0.000110773 -0.000052096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549754 RMS 0.000196163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396097 RMS 0.000123601 Search for a local minimum. Step number 3 out of a maximum of 73 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 DE= -8.59D-05 DEPred=-6.40D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7209D-01 Trust test= 1.34D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00427 0.00681 0.01567 0.01589 Eigenvalues --- 0.02888 0.04083 0.05407 0.05453 0.05524 Eigenvalues --- 0.07074 0.07199 0.09475 0.12925 0.15752 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16660 0.21848 0.21988 0.22472 Eigenvalues --- 0.28933 0.31612 0.31869 0.32014 0.32030 Eigenvalues --- 0.32104 0.32121 0.32160 0.32167 0.32613 Eigenvalues --- 0.32984 0.33327 0.35496 0.58121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.47391538D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94998 -0.94998 Iteration 1 RMS(Cart)= 0.02842400 RMS(Int)= 0.00046074 Iteration 2 RMS(Cart)= 0.00050839 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83966 -0.00004 -0.00373 0.00252 -0.00121 2.83845 R2 2.06992 0.00008 0.00080 -0.00058 0.00023 2.07014 R3 2.07507 0.00027 -0.00029 0.00118 0.00089 2.07596 R4 2.07591 0.00022 -0.00035 0.00098 0.00064 2.07654 R5 2.52331 0.00040 -0.00132 0.00193 0.00061 2.52393 R6 2.06346 0.00012 0.00220 -0.00130 0.00090 2.06436 R7 2.84503 -0.00007 -0.00434 0.00284 -0.00150 2.84353 R8 2.06539 0.00009 0.00247 -0.00161 0.00085 2.06624 R9 2.90487 0.00029 0.00054 0.00121 0.00175 2.90662 R10 2.07977 0.00018 -0.00113 0.00141 0.00028 2.08005 R11 2.07379 0.00018 0.00113 -0.00036 0.00078 2.07457 R12 2.07077 0.00022 -0.00179 0.00200 0.00021 2.07098 R13 2.07056 0.00007 0.00027 -0.00023 0.00004 2.07060 R14 2.07232 0.00014 0.00003 0.00027 0.00030 2.07262 A1 1.94606 0.00003 0.00197 -0.00118 0.00079 1.94685 A2 1.94348 0.00004 -0.00115 0.00145 0.00029 1.94377 A3 1.94327 -0.00005 -0.00292 0.00182 -0.00111 1.94216 A4 1.88491 -0.00002 0.00329 -0.00239 0.00090 1.88581 A5 1.88284 0.00003 0.00144 -0.00069 0.00075 1.88359 A6 1.85961 -0.00003 -0.00255 0.00091 -0.00165 1.85796 A7 2.18652 0.00016 -0.00018 0.00155 0.00137 2.18789 A8 2.02519 -0.00003 0.00117 -0.00103 0.00014 2.02533 A9 2.07146 -0.00014 -0.00100 -0.00051 -0.00151 2.06995 A10 2.18952 0.00008 -0.00143 0.00190 0.00047 2.18999 A11 2.07273 -0.00006 0.00063 -0.00101 -0.00038 2.07235 A12 2.02091 -0.00003 0.00080 -0.00091 -0.00011 2.02080 A13 1.96954 0.00023 0.00069 0.00149 0.00218 1.97172 A14 1.90905 -0.00002 -0.00293 0.00276 -0.00017 1.90888 A15 1.91226 -0.00002 0.00215 -0.00140 0.00075 1.91301 A16 1.89673 -0.00013 -0.00036 -0.00142 -0.00178 1.89495 A17 1.91697 -0.00013 0.00130 -0.00230 -0.00100 1.91597 A18 1.85574 0.00006 -0.00099 0.00086 -0.00014 1.85560 A19 1.94069 -0.00012 -0.00800 0.00515 -0.00286 1.93783 A20 1.93702 -0.00006 0.00268 -0.00268 0.00000 1.93702 A21 1.94038 -0.00011 -0.00181 0.00004 -0.00178 1.93860 A22 1.88612 0.00012 0.00341 -0.00095 0.00247 1.88859 A23 1.87884 0.00013 0.00316 -0.00096 0.00218 1.88102 A24 1.87817 0.00006 0.00102 -0.00076 0.00026 1.87843 D1 0.04590 -0.00010 -0.02033 -0.00681 -0.02714 0.01876 D2 -3.10049 -0.00009 -0.02218 -0.00416 -0.02634 -3.12684 D3 2.15254 -0.00008 -0.01557 -0.00967 -0.02525 2.12730 D4 -0.99385 -0.00006 -0.01742 -0.00703 -0.02445 -1.01830 D5 -2.05797 -0.00012 -0.02151 -0.00637 -0.02787 -2.08584 D6 1.07883 -0.00011 -0.02336 -0.00373 -0.02708 1.05175 D7 3.13793 0.00009 -0.00071 0.00629 0.00557 -3.13968 D8 -0.01299 0.00007 -0.00129 0.00423 0.00295 -0.01005 D9 0.00125 0.00008 0.00118 0.00358 0.00476 0.00601 D10 3.13351 0.00006 0.00060 0.00152 0.00213 3.13564 D11 2.14269 -0.00014 -0.02825 -0.01210 -0.04035 2.10234 D12 -2.02692 -0.00017 -0.03032 -0.01096 -0.04128 -2.06820 D13 0.00089 -0.00012 -0.03196 -0.00916 -0.04112 -0.04023 D14 -0.98982 -0.00012 -0.02769 -0.01010 -0.03779 -1.02760 D15 1.12376 -0.00015 -0.02976 -0.00896 -0.03872 1.08505 D16 -3.13162 -0.00010 -0.03140 -0.00715 -0.03856 3.11301 D17 3.11770 -0.00003 -0.02908 0.01266 -0.01641 3.10128 D18 -1.06536 0.00001 -0.02832 0.01312 -0.01520 -1.08057 D19 1.02452 -0.00004 -0.02645 0.01040 -0.01606 1.00846 D20 0.99712 -0.00006 -0.02556 0.00918 -0.01638 0.98074 D21 3.09725 -0.00003 -0.02480 0.00963 -0.01517 3.08208 D22 -1.09605 -0.00007 -0.02294 0.00691 -0.01603 -1.11208 D23 -1.02633 0.00001 -0.02488 0.01022 -0.01466 -1.04098 D24 1.07380 0.00004 -0.02412 0.01067 -0.01345 1.06035 D25 -3.11950 0.00000 -0.02226 0.00795 -0.01431 -3.13381 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.079597 0.001800 NO RMS Displacement 0.028439 0.001200 NO Predicted change in Energy=-2.779574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007362 0.002769 -0.005588 2 6 0 0.021192 -0.021021 1.495994 3 6 0 1.123190 0.029040 2.248943 4 6 0 1.155071 0.003047 3.753110 5 6 0 1.954979 -1.183939 4.316145 6 1 0 1.991967 -1.149341 5.410892 7 1 0 1.504103 -2.137283 4.018761 8 1 0 2.987310 -1.174943 3.945810 9 1 0 1.604425 0.936530 4.124943 10 1 0 0.129115 -0.022085 4.142951 11 1 0 2.096390 0.083243 1.753482 12 1 0 -0.949634 -0.080833 1.993274 13 1 0 1.002985 0.048332 -0.426522 14 1 0 -0.504957 -0.888929 -0.410672 15 1 0 -0.569104 0.869780 -0.380058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502042 0.000000 3 C 2.522251 1.335604 0.000000 4 C 3.934344 2.526031 1.504729 0.000000 5 C 4.892488 3.611809 2.537029 1.538115 0.000000 6 H 5.887523 4.525868 3.484433 2.185551 1.095918 7 H 4.802055 3.611363 2.823173 2.184813 1.095715 8 H 5.095941 4.016341 2.793542 2.186755 1.096784 9 H 4.531121 3.214795 2.138808 1.100714 2.157739 10 H 4.150858 2.649157 2.139642 1.097813 2.171102 11 H 2.743461 2.093710 1.093407 2.211566 2.862339 12 H 2.211406 1.092413 2.091420 2.744784 3.879349 13 H 1.095473 2.159814 2.678234 4.182643 4.991761 14 H 1.098552 2.159970 3.250704 4.570381 5.336770 15 H 1.098859 2.159061 3.237645 4.561478 5.713412 6 7 8 9 10 6 H 0.000000 7 H 1.775406 0.000000 8 H 1.771392 1.769554 0.000000 9 H 2.480869 3.077283 2.530371 0.000000 10 H 2.519642 2.525882 3.088240 1.759491 0.000000 11 H 3.860934 3.226923 2.680126 2.567870 3.096907 12 H 4.634095 3.788457 4.528687 3.478831 2.405881 13 H 6.040522 4.978813 4.954921 4.676159 4.652816 14 H 6.339798 5.021412 5.590766 5.324809 4.678562 15 H 6.646129 5.717536 5.961720 5.002371 4.662676 11 12 13 14 15 11 H 0.000000 12 H 3.059850 0.000000 13 H 2.439093 3.112044 0.000000 14 H 3.520751 2.574822 1.775556 0.000000 15 H 3.503640 2.584796 1.774373 1.760145 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.536650 -0.268041 0.056502 2 6 0 -1.175286 0.342022 0.231552 3 6 0 -0.065366 -0.050979 -0.398897 4 6 0 1.300064 0.556622 -0.223880 5 6 0 2.347481 -0.453908 0.273662 6 1 0 3.336885 0.011019 0.350850 7 1 0 2.076021 -0.846983 1.259762 8 1 0 2.430444 -1.305825 -0.412115 9 1 0 1.641303 0.970749 -1.184934 10 1 0 1.240145 1.402927 0.472806 11 1 0 -0.126759 -0.889454 -1.097989 12 1 0 -1.110265 1.176311 0.933763 13 1 0 -2.514678 -1.104880 -0.650096 14 1 0 -2.934895 -0.638762 1.010853 15 1 0 -3.259661 0.470600 -0.316533 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3163837 2.0696701 2.0126607 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1505071771 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.36D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999914 -0.013070 -0.000158 0.000673 Ang= -1.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.540433413 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165930 0.000174108 -0.000131455 2 6 -0.000136010 -0.000137447 0.000286888 3 6 0.000251861 -0.000127903 -0.000235698 4 6 -0.000217504 0.000128410 0.000151247 5 6 -0.000063896 0.000138508 -0.000156106 6 1 0.000070975 -0.000153401 0.000105742 7 1 -0.000013824 0.000015993 -0.000012467 8 1 0.000052934 -0.000047128 0.000094732 9 1 0.000103100 -0.000008309 0.000012093 10 1 0.000059000 -0.000023434 -0.000019181 11 1 -0.000183675 0.000100556 0.000063701 12 1 0.000116714 0.000112047 -0.000092201 13 1 -0.000035534 -0.000043557 -0.000015923 14 1 0.000127933 -0.000118822 -0.000017363 15 1 0.000033856 -0.000009619 -0.000034009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286888 RMS 0.000120485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224467 RMS 0.000078356 Search for a local minimum. Step number 4 out of a maximum of 73 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= -3.32D-05 DEPred=-2.78D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7765D-01 Trust test= 1.20D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00249 0.00364 0.00680 0.01567 0.01588 Eigenvalues --- 0.02875 0.04093 0.05438 0.05482 0.05540 Eigenvalues --- 0.07082 0.07359 0.09480 0.12939 0.15950 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16084 0.17344 0.21971 0.22036 0.22636 Eigenvalues --- 0.28922 0.31619 0.31928 0.32029 0.32047 Eigenvalues --- 0.32105 0.32129 0.32160 0.32178 0.32607 Eigenvalues --- 0.32955 0.33327 0.36823 0.58127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.91505572D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11085 -2.00000 0.88915 Iteration 1 RMS(Cart)= 0.01412733 RMS(Int)= 0.00010099 Iteration 2 RMS(Cart)= 0.00011467 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83845 0.00020 0.00214 -0.00151 0.00063 2.83908 R2 2.07014 -0.00003 -0.00050 0.00042 -0.00008 2.07006 R3 2.07596 0.00004 0.00126 -0.00108 0.00018 2.07615 R4 2.07654 -0.00001 0.00103 -0.00125 -0.00021 2.07633 R5 2.52393 0.00005 0.00191 -0.00201 -0.00010 2.52383 R6 2.06436 -0.00015 -0.00106 0.00047 -0.00060 2.06377 R7 2.84353 0.00018 0.00239 -0.00203 0.00036 2.84388 R8 2.06624 -0.00019 -0.00136 0.00059 -0.00077 2.06547 R9 2.90662 0.00007 0.00143 -0.00082 0.00061 2.90723 R10 2.08005 0.00004 0.00137 -0.00137 -0.00001 2.08004 R11 2.07457 -0.00006 -0.00020 -0.00006 -0.00025 2.07431 R12 2.07098 0.00010 0.00190 -0.00162 0.00029 2.07127 R13 2.07060 -0.00000 -0.00021 0.00019 -0.00003 2.07058 R14 2.07262 0.00002 0.00030 -0.00023 0.00007 2.07269 A1 1.94685 -0.00000 -0.00096 0.00071 -0.00025 1.94660 A2 1.94377 -0.00003 0.00140 -0.00216 -0.00076 1.94301 A3 1.94216 0.00009 0.00150 -0.00003 0.00147 1.94364 A4 1.88581 -0.00009 -0.00208 0.00023 -0.00185 1.88396 A5 1.88359 -0.00003 -0.00051 0.00069 0.00017 1.88376 A6 1.85796 0.00005 0.00055 0.00065 0.00122 1.85917 A7 2.18789 -0.00002 0.00169 -0.00193 -0.00023 2.18766 A8 2.02533 -0.00002 -0.00094 0.00088 -0.00007 2.02527 A9 2.06995 0.00004 -0.00074 0.00104 0.00030 2.07025 A10 2.18999 -0.00003 0.00186 -0.00243 -0.00057 2.18941 A11 2.07235 -0.00001 -0.00101 0.00092 -0.00009 2.07226 A12 2.02080 0.00004 -0.00087 0.00152 0.00065 2.02144 A13 1.97172 -0.00016 0.00178 -0.00362 -0.00183 1.96989 A14 1.90888 0.00009 0.00256 -0.00142 0.00114 1.91002 A15 1.91301 0.00004 -0.00118 0.00116 -0.00002 1.91299 A16 1.89495 0.00002 -0.00164 0.00199 0.00035 1.89530 A17 1.91597 0.00001 -0.00233 0.00160 -0.00073 1.91524 A18 1.85560 0.00001 0.00078 0.00052 0.00129 1.85690 A19 1.93783 0.00022 0.00431 -0.00271 0.00161 1.93945 A20 1.93702 -0.00010 -0.00250 0.00137 -0.00114 1.93589 A21 1.93860 0.00012 -0.00029 0.00169 0.00141 1.94001 A22 1.88859 -0.00008 -0.00045 -0.00032 -0.00078 1.88781 A23 1.88102 -0.00015 -0.00053 -0.00044 -0.00095 1.88007 A24 1.87843 -0.00002 -0.00067 0.00040 -0.00027 1.87816 D1 0.01876 0.00002 -0.01112 -0.00158 -0.01270 0.00606 D2 -3.12684 0.00002 -0.00851 -0.00383 -0.01234 -3.13918 D3 2.12730 -0.00011 -0.01347 -0.00229 -0.01576 2.11153 D4 -1.01830 -0.00011 -0.01086 -0.00455 -0.01540 -1.03370 D5 -2.08584 -0.00001 -0.01083 -0.00292 -0.01376 -2.09960 D6 1.05175 -0.00000 -0.00822 -0.00518 -0.01340 1.03835 D7 -3.13968 0.00006 0.00686 -0.00193 0.00493 -3.13475 D8 -0.01005 0.00005 0.00448 -0.00125 0.00323 -0.00682 D9 0.00601 0.00006 0.00418 0.00038 0.00456 0.01057 D10 3.13564 0.00004 0.00180 0.00106 0.00286 3.13850 D11 2.10234 -0.00007 -0.01838 -0.00219 -0.02057 2.08177 D12 -2.06820 -0.00008 -0.01748 -0.00307 -0.02055 -2.08874 D13 -0.04023 0.00001 -0.01576 -0.00259 -0.01835 -0.05858 D14 -1.02760 -0.00005 -0.01606 -0.00285 -0.01891 -1.04652 D15 1.08505 -0.00007 -0.01516 -0.00373 -0.01888 1.06616 D16 3.11301 0.00002 -0.01344 -0.00325 -0.01669 3.09633 D17 3.10128 0.00006 0.00899 0.00107 0.01005 3.11134 D18 -1.08057 0.00004 0.00962 -0.00022 0.00939 -1.07118 D19 1.00846 0.00003 0.00692 0.00231 0.00923 1.01769 D20 0.98074 0.00004 0.00573 0.00384 0.00956 0.99031 D21 3.08208 0.00002 0.00636 0.00254 0.00890 3.09098 D22 -1.11208 0.00001 0.00366 0.00507 0.00874 -1.10334 D23 -1.04098 0.00001 0.00701 0.00122 0.00822 -1.03277 D24 1.06035 -0.00001 0.00763 -0.00008 0.00756 1.06790 D25 -3.13381 -0.00002 0.00494 0.00245 0.00740 -3.12641 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.036138 0.001800 NO RMS Displacement 0.014130 0.001200 NO Predicted change in Energy=-1.369076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007555 -0.001217 -0.003240 2 6 0 0.023291 -0.020888 1.498691 3 6 0 1.126141 0.038306 2.249635 4 6 0 1.160216 0.010398 3.753909 5 6 0 1.948285 -1.187261 4.311898 6 1 0 1.980850 -1.162892 5.407212 7 1 0 1.490415 -2.134146 4.004776 8 1 0 2.982639 -1.185088 3.947034 9 1 0 1.620531 0.937969 4.127120 10 1 0 0.134822 -0.005833 4.145321 11 1 0 2.097562 0.100583 1.752528 12 1 0 -0.946150 -0.086026 1.997307 13 1 0 1.001282 0.062714 -0.425291 14 1 0 -0.485834 -0.905058 -0.404927 15 1 0 -0.586826 0.852807 -0.380507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502376 0.000000 3 C 2.522355 1.335552 0.000000 4 C 3.934462 2.525784 1.504918 0.000000 5 C 4.883895 3.602800 2.535915 1.538438 0.000000 6 H 5.880156 4.518047 3.484781 2.187112 1.096069 7 H 4.780951 3.591486 2.816516 2.184270 1.095701 8 H 5.093866 4.013413 2.797220 2.188083 1.096822 9 H 4.537907 3.221680 2.139804 1.100711 2.158279 10 H 4.151005 2.649022 2.139693 1.097679 2.170754 11 H 2.743101 2.093272 1.093002 2.211849 2.869007 12 H 2.211411 1.092098 2.091296 2.744399 3.866240 13 H 1.095430 2.159898 2.677950 4.182548 4.990011 14 H 1.098650 2.159798 3.245782 4.565464 5.315357 15 H 1.098745 2.160317 3.242733 4.566750 5.710283 6 7 8 9 10 6 H 0.000000 7 H 1.775018 0.000000 8 H 1.770930 1.769400 0.000000 9 H 2.486380 3.077302 2.528861 0.000000 10 H 2.517732 2.527272 3.088693 1.760234 0.000000 11 H 3.868683 3.230365 2.692985 2.562705 3.096632 12 H 4.621085 3.763187 4.521588 3.488913 2.406012 13 H 6.039847 4.968997 4.959839 4.676963 4.652520 14 H 6.319175 4.986151 5.572099 5.326628 4.679591 15 H 6.644825 5.698028 5.968392 5.019798 4.662741 11 12 13 14 15 11 H 0.000000 12 H 3.059236 0.000000 13 H 2.438474 3.111847 0.000000 14 H 3.512814 2.579425 1.774405 0.000000 15 H 3.510216 2.581573 1.774356 1.760933 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.534333 -0.269003 0.054317 2 6 0 -1.172035 0.336965 0.238923 3 6 0 -0.065396 -0.038432 -0.407705 4 6 0 1.301826 0.561316 -0.218534 5 6 0 2.340920 -0.461948 0.271369 6 1 0 3.331308 -0.002851 0.370006 7 1 0 2.056090 -0.872478 1.246510 8 1 0 2.430353 -1.301456 -0.428806 9 1 0 1.650447 0.986420 -1.172113 10 1 0 1.242397 1.397508 0.490092 11 1 0 -0.130968 -0.855404 -1.130830 12 1 0 -1.103784 1.151502 0.963180 13 1 0 -2.517855 -1.077851 -0.684237 14 1 0 -2.920104 -0.679682 0.997479 15 1 0 -3.263782 0.480911 -0.281502 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1829996 2.0739704 2.0178434 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1796587961 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.36D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 -0.010540 0.000100 0.000379 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.540439728 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004770 -0.000028401 -0.000026667 2 6 -0.000056212 0.000063457 -0.000057904 3 6 0.000063568 0.000042470 -0.000007347 4 6 0.000050815 -0.000036642 0.000090096 5 6 -0.000006013 -0.000002222 -0.000016263 6 1 0.000002878 0.000013729 0.000040114 7 1 -0.000017084 -0.000006191 -0.000003974 8 1 -0.000017946 0.000029457 -0.000020003 9 1 -0.000020118 -0.000030154 -0.000011162 10 1 0.000005802 -0.000002079 0.000003855 11 1 0.000050697 -0.000011758 -0.000012627 12 1 -0.000052793 -0.000012984 0.000012755 13 1 0.000032435 0.000013271 0.000006799 14 1 -0.000031503 -0.000008150 -0.000022710 15 1 -0.000009296 -0.000023804 0.000025039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090096 RMS 0.000031859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127874 RMS 0.000027463 Search for a local minimum. Step number 5 out of a maximum of 73 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= -6.31D-06 DEPred=-1.37D-06 R= 4.61D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 8.4853D-01 1.9286D-01 Trust test= 4.61D+00 RLast= 6.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00252 0.00307 0.00679 0.01565 0.01593 Eigenvalues --- 0.02790 0.04063 0.05363 0.05463 0.05533 Eigenvalues --- 0.06990 0.07149 0.09425 0.12925 0.15593 Eigenvalues --- 0.15977 0.15999 0.16000 0.16000 0.16018 Eigenvalues --- 0.16069 0.16477 0.21795 0.21978 0.22462 Eigenvalues --- 0.29040 0.31668 0.31834 0.32005 0.32037 Eigenvalues --- 0.32114 0.32115 0.32149 0.32167 0.32683 Eigenvalues --- 0.32948 0.33327 0.35014 0.58122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.99988821D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85838 0.28211 -0.21588 0.07540 Iteration 1 RMS(Cart)= 0.00073479 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83908 0.00002 0.00004 -0.00002 0.00002 2.83910 R2 2.07006 0.00003 -0.00002 0.00009 0.00007 2.07014 R3 2.07615 0.00003 0.00012 -0.00004 0.00008 2.07623 R4 2.07633 -0.00002 0.00015 -0.00020 -0.00005 2.07627 R5 2.52383 0.00013 0.00020 -0.00001 0.00019 2.52402 R6 2.06377 0.00005 0.00004 0.00012 0.00015 2.06392 R7 2.84388 0.00008 0.00008 0.00011 0.00020 2.84408 R8 2.06547 0.00005 0.00003 0.00011 0.00015 2.06562 R9 2.90723 -0.00005 0.00012 -0.00024 -0.00012 2.90711 R10 2.08004 -0.00004 0.00013 -0.00023 -0.00010 2.07994 R11 2.07431 -0.00000 0.00005 -0.00006 -0.00000 2.07431 R12 2.07127 0.00004 0.00013 -0.00003 0.00010 2.07137 R13 2.07058 0.00001 -0.00001 0.00005 0.00003 2.07061 R14 2.07269 -0.00001 0.00003 -0.00006 -0.00003 2.07266 A1 1.94660 -0.00002 -0.00001 -0.00004 -0.00005 1.94655 A2 1.94301 0.00003 0.00024 -0.00005 0.00019 1.94319 A3 1.94364 -0.00003 -0.00013 -0.00012 -0.00026 1.94338 A4 1.88396 0.00001 0.00013 0.00009 0.00021 1.88417 A5 1.88376 0.00002 -0.00003 0.00013 0.00010 1.88386 A6 1.85917 -0.00001 -0.00020 0.00002 -0.00018 1.85899 A7 2.18766 -0.00000 0.00024 -0.00023 0.00001 2.18767 A8 2.02527 -0.00001 -0.00006 0.00000 -0.00006 2.02520 A9 2.07025 0.00001 -0.00018 0.00023 0.00005 2.07030 A10 2.18941 0.00000 0.00026 -0.00025 0.00001 2.18942 A11 2.07226 0.00001 -0.00009 0.00015 0.00006 2.07231 A12 2.02144 -0.00001 -0.00017 0.00009 -0.00008 2.02137 A13 1.96989 0.00001 0.00051 -0.00041 0.00010 1.96999 A14 1.91002 -0.00001 0.00005 -0.00014 -0.00009 1.90993 A15 1.91299 0.00001 -0.00006 0.00017 0.00011 1.91309 A16 1.89530 -0.00000 -0.00027 0.00020 -0.00007 1.89523 A17 1.91524 -0.00001 -0.00014 0.00013 -0.00001 1.91524 A18 1.85690 0.00000 -0.00012 0.00007 -0.00005 1.85685 A19 1.93945 -0.00000 0.00000 -0.00006 -0.00006 1.93939 A20 1.93589 -0.00000 -0.00005 0.00007 0.00002 1.93590 A21 1.94001 -0.00005 -0.00031 -0.00004 -0.00035 1.93966 A22 1.88781 0.00001 0.00019 -0.00003 0.00015 1.88797 A23 1.88007 0.00002 0.00019 -0.00006 0.00013 1.88020 A24 1.87816 0.00003 -0.00001 0.00013 0.00012 1.87828 D1 0.00606 -0.00002 -0.00040 -0.00077 -0.00117 0.00489 D2 -3.13918 -0.00001 -0.00019 -0.00013 -0.00032 -3.13950 D3 2.11153 0.00000 -0.00008 -0.00073 -0.00081 2.11073 D4 -1.03370 0.00002 0.00013 -0.00009 0.00004 -1.03366 D5 -2.09960 -0.00001 -0.00026 -0.00082 -0.00108 -2.10068 D6 1.03835 0.00000 -0.00005 -0.00018 -0.00023 1.03812 D7 -3.13475 0.00002 0.00014 0.00089 0.00103 -3.13371 D8 -0.00682 0.00001 0.00006 0.00018 0.00024 -0.00658 D9 0.01057 0.00001 -0.00007 0.00023 0.00016 0.01074 D10 3.13850 -0.00001 -0.00015 -0.00047 -0.00063 3.13788 D11 2.08177 -0.00000 -0.00051 0.00008 -0.00044 2.08133 D12 -2.08874 -0.00000 -0.00048 -0.00004 -0.00052 -2.08926 D13 -0.05858 -0.00001 -0.00064 0.00006 -0.00058 -0.05915 D14 -1.04652 0.00001 -0.00043 0.00077 0.00033 -1.04618 D15 1.06616 0.00001 -0.00040 0.00065 0.00025 1.06641 D16 3.09633 0.00001 -0.00056 0.00075 0.00019 3.09652 D17 3.11134 -0.00001 -0.00142 -0.00017 -0.00159 3.10975 D18 -1.07118 -0.00000 -0.00122 -0.00021 -0.00142 -1.07260 D19 1.01769 -0.00001 -0.00146 -0.00002 -0.00149 1.01621 D20 0.99031 -0.00001 -0.00163 0.00013 -0.00149 0.98882 D21 3.09098 0.00000 -0.00142 0.00010 -0.00133 3.08965 D22 -1.10334 -0.00000 -0.00167 0.00028 -0.00139 -1.10473 D23 -1.03277 -0.00000 -0.00125 -0.00014 -0.00139 -1.03415 D24 1.06790 0.00001 -0.00105 -0.00018 -0.00122 1.06668 D25 -3.12641 0.00000 -0.00129 0.00001 -0.00128 -3.12770 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002652 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.473610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007374 -0.001370 -0.003308 2 6 0 0.023320 -0.020395 1.498645 3 6 0 1.126181 0.038911 2.249747 4 6 0 1.160185 0.010382 3.754115 5 6 0 1.948101 -1.187449 4.311776 6 1 0 1.981890 -1.162508 5.407093 7 1 0 1.489388 -2.134222 4.005502 8 1 0 2.981986 -1.185732 3.945631 9 1 0 1.620600 0.937724 4.127610 10 1 0 0.134812 -0.005810 4.145581 11 1 0 2.097753 0.101016 1.752744 12 1 0 -0.946237 -0.085963 1.997156 13 1 0 1.001506 0.063375 -0.425234 14 1 0 -0.485047 -0.905636 -0.404875 15 1 0 -0.587395 0.852045 -0.380717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502386 0.000000 3 C 2.522464 1.335655 0.000000 4 C 3.934661 2.525976 1.505022 0.000000 5 C 4.883709 3.602846 2.536035 1.538375 0.000000 6 H 5.880293 4.518449 3.484893 2.187054 1.096122 7 H 4.781204 3.591929 2.817286 2.184238 1.095719 8 H 5.092456 4.012413 2.796387 2.187767 1.096807 9 H 4.538357 3.221918 2.139787 1.100657 2.158133 10 H 4.151326 2.649323 2.139860 1.097678 2.170693 11 H 2.743312 2.093462 1.093079 2.211952 2.869004 12 H 2.211441 1.092178 2.091486 2.744667 3.866255 13 H 1.095470 2.159902 2.677996 4.182695 4.989976 14 H 1.098692 2.159971 3.245804 4.565421 5.314737 15 H 1.098717 2.160122 3.242973 4.567195 5.710321 6 7 8 9 10 6 H 0.000000 7 H 1.775174 0.000000 8 H 1.771046 1.769482 0.000000 9 H 2.485676 3.077171 2.528944 0.000000 10 H 2.518146 2.526783 3.088462 1.760155 0.000000 11 H 3.868357 3.231302 2.691903 2.562761 3.096808 12 H 4.621747 3.763122 4.520728 3.489330 2.406412 13 H 6.039866 4.969797 4.958531 4.677195 4.652772 14 H 6.319077 4.985904 5.570069 5.326833 4.679803 15 H 6.645178 5.698222 5.967437 5.020717 4.663140 11 12 13 14 15 11 H 0.000000 12 H 3.059506 0.000000 13 H 2.438599 3.111909 0.000000 14 H 3.512766 2.579595 1.774609 0.000000 15 H 3.510801 2.581261 1.774427 1.760824 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.534295 -0.269221 0.054386 2 6 0 -1.172123 0.337116 0.238800 3 6 0 -0.065406 -0.037914 -0.408120 4 6 0 1.302020 0.561397 -0.218219 5 6 0 2.340771 -0.462272 0.271370 6 1 0 3.331573 -0.003718 0.368952 7 1 0 2.056371 -0.872233 1.246894 8 1 0 2.428882 -1.301989 -0.428698 9 1 0 1.650952 0.986822 -1.171479 10 1 0 1.242711 1.397311 0.490743 11 1 0 -0.130862 -0.854724 -1.131555 12 1 0 -1.103864 1.151097 0.963802 13 1 0 -2.517908 -1.077217 -0.685160 14 1 0 -2.919608 -0.680913 0.997343 15 1 0 -3.264046 0.480933 -0.280145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1769480 2.0739772 2.0178291 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1755290824 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000215 -0.000003 0.000018 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=11319358. 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(RB3LYP) = -196.540439861 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005302 0.000011450 -0.000017662 2 6 -0.000000845 -0.000012007 0.000019543 3 6 -0.000000090 -0.000021695 -0.000031591 4 6 0.000008321 0.000010102 0.000039047 5 6 -0.000004131 0.000001177 -0.000016873 6 1 0.000001804 -0.000001404 0.000001910 7 1 -0.000000144 0.000000385 0.000002802 8 1 0.000000165 0.000002038 -0.000000141 9 1 -0.000004493 0.000000601 0.000001059 10 1 -0.000000432 0.000001585 -0.000008427 11 1 -0.000000203 0.000001981 0.000004680 12 1 -0.000000077 0.000007559 -0.000002010 13 1 -0.000000370 0.000001451 0.000004596 14 1 -0.000000489 -0.000000659 0.000005294 15 1 -0.000004316 -0.000002564 -0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039047 RMS 0.000010276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019245 RMS 0.000005081 Search for a local minimum. Step number 6 out of a maximum of 73 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 6 DE= -1.33D-07 DEPred=-1.47D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 4.93D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00233 0.00280 0.00653 0.01574 0.01819 Eigenvalues --- 0.02806 0.04095 0.05352 0.05451 0.05542 Eigenvalues --- 0.06957 0.07120 0.09450 0.12968 0.15217 Eigenvalues --- 0.15726 0.15979 0.15999 0.16000 0.16022 Eigenvalues --- 0.16274 0.16483 0.21820 0.21981 0.22393 Eigenvalues --- 0.28813 0.31279 0.31731 0.31997 0.32051 Eigenvalues --- 0.32112 0.32126 0.32158 0.32343 0.32607 Eigenvalues --- 0.33196 0.33333 0.34879 0.59212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.81460994D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02966 -0.03057 -0.00422 0.01259 -0.00746 Iteration 1 RMS(Cart)= 0.00015004 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83910 0.00001 -0.00002 0.00006 0.00004 2.83914 R2 2.07014 -0.00000 0.00001 -0.00001 -0.00000 2.07014 R3 2.07623 -0.00000 -0.00000 0.00001 0.00000 2.07623 R4 2.07627 0.00000 -0.00001 0.00001 0.00000 2.07627 R5 2.52402 -0.00000 -0.00001 0.00002 0.00001 2.52403 R6 2.06392 -0.00000 0.00002 -0.00001 0.00000 2.06392 R7 2.84408 0.00002 -0.00002 0.00010 0.00008 2.84416 R8 2.06562 -0.00000 0.00002 -0.00002 0.00000 2.06562 R9 2.90711 -0.00001 -0.00001 -0.00002 -0.00003 2.90707 R10 2.07994 -0.00000 -0.00001 0.00000 -0.00001 2.07993 R11 2.07431 -0.00000 0.00001 -0.00001 -0.00001 2.07430 R12 2.07137 0.00000 -0.00001 0.00003 0.00002 2.07139 R13 2.07061 -0.00000 0.00000 -0.00000 0.00000 2.07061 R14 2.07266 0.00000 -0.00000 0.00000 -0.00000 2.07266 A1 1.94655 -0.00000 0.00001 -0.00004 -0.00003 1.94653 A2 1.94319 -0.00001 -0.00000 -0.00004 -0.00004 1.94315 A3 1.94338 0.00001 -0.00003 0.00005 0.00002 1.94340 A4 1.88417 0.00001 0.00003 0.00000 0.00003 1.88420 A5 1.88386 0.00000 0.00001 0.00003 0.00004 1.88389 A6 1.85899 -0.00000 -0.00002 0.00000 -0.00001 1.85898 A7 2.18767 -0.00001 -0.00001 -0.00002 -0.00002 2.18765 A8 2.02520 0.00000 0.00001 -0.00001 -0.00001 2.02520 A9 2.07030 0.00000 0.00000 0.00003 0.00003 2.07033 A10 2.18942 -0.00000 -0.00001 0.00001 -0.00000 2.18942 A11 2.07231 0.00000 0.00001 0.00002 0.00003 2.07235 A12 2.02137 -0.00000 0.00000 -0.00003 -0.00003 2.02134 A13 1.96999 -0.00002 -0.00000 -0.00009 -0.00009 1.96990 A14 1.90993 0.00001 -0.00003 0.00007 0.00004 1.90997 A15 1.91309 -0.00000 0.00002 -0.00007 -0.00005 1.91304 A16 1.89523 0.00001 0.00000 0.00004 0.00005 1.89527 A17 1.91524 0.00001 0.00002 0.00004 0.00005 1.91529 A18 1.85685 -0.00000 -0.00001 0.00002 0.00001 1.85685 A19 1.93939 0.00000 -0.00005 0.00007 0.00002 1.93941 A20 1.93590 0.00000 0.00002 -0.00001 0.00001 1.93591 A21 1.93966 -0.00000 -0.00002 -0.00002 -0.00004 1.93963 A22 1.88797 -0.00000 0.00002 -0.00003 -0.00001 1.88796 A23 1.88020 -0.00000 0.00002 -0.00003 -0.00001 1.88019 A24 1.87828 0.00000 0.00001 0.00001 0.00002 1.87831 D1 0.00489 0.00000 -0.00004 -0.00018 -0.00022 0.00466 D2 -3.13950 -0.00000 -0.00004 -0.00036 -0.00040 -3.13990 D3 2.11073 -0.00000 -0.00000 -0.00023 -0.00023 2.11049 D4 -1.03366 -0.00000 0.00000 -0.00041 -0.00041 -1.03407 D5 -2.10068 -0.00000 -0.00005 -0.00022 -0.00027 -2.10095 D6 1.03812 -0.00001 -0.00004 -0.00040 -0.00044 1.03767 D7 -3.13371 -0.00001 -0.00001 -0.00020 -0.00021 -3.13393 D8 -0.00658 -0.00000 -0.00002 0.00001 -0.00001 -0.00659 D9 0.01074 -0.00000 -0.00001 -0.00002 -0.00003 0.01071 D10 3.13788 0.00000 -0.00003 0.00020 0.00017 3.13805 D11 2.08133 0.00000 -0.00001 0.00028 0.00028 2.08160 D12 -2.08926 0.00000 -0.00002 0.00033 0.00030 -2.08896 D13 -0.05915 0.00000 -0.00004 0.00035 0.00031 -0.05885 D14 -1.04618 -0.00000 0.00000 0.00007 0.00008 -1.04611 D15 1.06641 -0.00000 -0.00001 0.00012 0.00011 1.06652 D16 3.09652 -0.00000 -0.00003 0.00014 0.00011 3.09663 D17 3.10975 0.00000 -0.00020 0.00006 -0.00014 3.10961 D18 -1.07260 0.00000 -0.00020 0.00007 -0.00013 -1.07273 D19 1.01621 0.00000 -0.00018 0.00006 -0.00012 1.01609 D20 0.98882 0.00000 -0.00017 0.00000 -0.00017 0.98865 D21 3.08965 0.00000 -0.00016 0.00001 -0.00015 3.08950 D22 -1.10473 0.00000 -0.00015 0.00000 -0.00015 -1.10487 D23 -1.03415 -0.00000 -0.00017 -0.00006 -0.00023 -1.03438 D24 1.06668 -0.00000 -0.00016 -0.00005 -0.00022 1.06647 D25 -3.12770 -0.00000 -0.00015 -0.00006 -0.00021 -3.12791 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-9.071452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3357 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.505 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1007 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0977 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.5293 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3368 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.3474 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.955 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9371 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3445 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.0356 -DE/DX = 0.0 ! ! A9 A(3,2,12) 118.6197 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.4447 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.7348 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.8158 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.872 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.431 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.6121 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.5885 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.7351 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.3894 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.119 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.919 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.1346 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.1725 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7275 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.6178 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 0.28 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -179.8801 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 120.9358 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -59.2243 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -120.3602 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 59.4797 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5486 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.3768 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.6152 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 179.7871 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 119.2514 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -119.7059 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) -3.3893 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -59.9419 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) 61.1008 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 177.4174 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 178.1755 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -61.4554 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 58.2243 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 56.655 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 177.0241 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -63.2962 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -59.2526 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 61.1165 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -179.2038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007374 -0.001370 -0.003308 2 6 0 0.023320 -0.020395 1.498645 3 6 0 1.126181 0.038911 2.249747 4 6 0 1.160185 0.010382 3.754115 5 6 0 1.948101 -1.187449 4.311776 6 1 0 1.981890 -1.162508 5.407093 7 1 0 1.489388 -2.134222 4.005502 8 1 0 2.981986 -1.185732 3.945631 9 1 0 1.620600 0.937724 4.127610 10 1 0 0.134812 -0.005810 4.145581 11 1 0 2.097753 0.101016 1.752744 12 1 0 -0.946237 -0.085963 1.997156 13 1 0 1.001506 0.063375 -0.425234 14 1 0 -0.485047 -0.905636 -0.404875 15 1 0 -0.587395 0.852045 -0.380717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502386 0.000000 3 C 2.522464 1.335655 0.000000 4 C 3.934661 2.525976 1.505022 0.000000 5 C 4.883709 3.602846 2.536035 1.538375 0.000000 6 H 5.880293 4.518449 3.484893 2.187054 1.096122 7 H 4.781204 3.591929 2.817286 2.184238 1.095719 8 H 5.092456 4.012413 2.796387 2.187767 1.096807 9 H 4.538357 3.221918 2.139787 1.100657 2.158133 10 H 4.151326 2.649323 2.139860 1.097678 2.170693 11 H 2.743312 2.093462 1.093079 2.211952 2.869004 12 H 2.211441 1.092178 2.091486 2.744667 3.866255 13 H 1.095470 2.159902 2.677996 4.182695 4.989976 14 H 1.098692 2.159971 3.245804 4.565421 5.314737 15 H 1.098717 2.160122 3.242973 4.567195 5.710321 6 7 8 9 10 6 H 0.000000 7 H 1.775174 0.000000 8 H 1.771046 1.769482 0.000000 9 H 2.485676 3.077171 2.528944 0.000000 10 H 2.518146 2.526783 3.088462 1.760155 0.000000 11 H 3.868357 3.231302 2.691903 2.562761 3.096808 12 H 4.621747 3.763122 4.520728 3.489330 2.406412 13 H 6.039866 4.969797 4.958531 4.677195 4.652772 14 H 6.319077 4.985904 5.570069 5.326833 4.679803 15 H 6.645178 5.698222 5.967437 5.020717 4.663140 11 12 13 14 15 11 H 0.000000 12 H 3.059506 0.000000 13 H 2.438599 3.111909 0.000000 14 H 3.512766 2.579595 1.774609 0.000000 15 H 3.510801 2.581261 1.774427 1.760824 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.534295 -0.269221 0.054386 2 6 0 -1.172123 0.337116 0.238800 3 6 0 -0.065406 -0.037914 -0.408120 4 6 0 1.302020 0.561397 -0.218219 5 6 0 2.340771 -0.462272 0.271370 6 1 0 3.331573 -0.003718 0.368952 7 1 0 2.056371 -0.872233 1.246894 8 1 0 2.428882 -1.301989 -0.428698 9 1 0 1.650952 0.986822 -1.171479 10 1 0 1.242711 1.397311 0.490743 11 1 0 -0.130862 -0.854724 -1.131555 12 1 0 -1.103864 1.151097 0.963802 13 1 0 -2.517908 -1.077217 -0.685160 14 1 0 -2.919608 -0.680913 0.997343 15 1 0 -3.264046 0.480933 -0.280145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1769480 2.0739772 2.0178291 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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 1-A. Alpha occ. eigenvalues -- -10.18169 -10.17836 -10.17714 -10.17502 -10.17257 Alpha occ. eigenvalues -- -0.79650 -0.74702 -0.67442 -0.60174 -0.54169 Alpha occ. eigenvalues -- -0.44813 -0.44736 -0.40833 -0.40200 -0.39258 Alpha occ. eigenvalues -- -0.36331 -0.35377 -0.33529 -0.32534 -0.23531 Alpha virt. eigenvalues -- 0.03357 0.11361 0.11958 0.12274 0.15533 Alpha virt. eigenvalues -- 0.16874 0.17311 0.17783 0.18898 0.19048 Alpha virt. eigenvalues -- 0.19610 0.23500 0.26049 0.31754 0.43276 Alpha virt. eigenvalues -- 0.50514 0.51619 0.52924 0.53953 0.56669 Alpha virt. eigenvalues -- 0.59658 0.61136 0.63690 0.64886 0.70478 Alpha virt. eigenvalues -- 0.73658 0.76116 0.78111 0.80329 0.84072 Alpha virt. eigenvalues -- 0.87502 0.88775 0.88946 0.90078 0.91127 Alpha virt. eigenvalues -- 0.92908 0.94859 0.96264 0.97669 1.01803 Alpha virt. eigenvalues -- 1.12781 1.21287 1.28520 1.34460 1.40857 Alpha virt. eigenvalues -- 1.45542 1.54108 1.63004 1.65813 1.77607 Alpha virt. eigenvalues -- 1.80726 1.87260 1.92818 1.96167 1.97175 Alpha virt. eigenvalues -- 1.99743 2.07966 2.14749 2.22994 2.26817 Alpha virt. eigenvalues -- 2.29125 2.30127 2.33997 2.38605 2.43148 Alpha virt. eigenvalues -- 2.50418 2.60600 2.69237 2.85025 2.95246 Alpha virt. eigenvalues -- 4.11821 4.16997 4.28141 4.40096 4.48390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100608 0.368983 -0.025907 0.005644 -0.000139 0.000002 2 C 0.368983 4.822186 0.712652 -0.024290 -0.001568 -0.000020 3 C -0.025907 0.712652 4.821917 0.389187 -0.047475 0.004277 4 C 0.005644 -0.024290 0.389187 4.993046 0.360330 -0.026791 5 C -0.000139 -0.001568 -0.047475 0.360330 5.090488 0.366204 6 H 0.000002 -0.000020 0.004277 -0.026791 0.366204 0.580613 7 H -0.000048 0.001304 0.000037 -0.034969 0.374815 -0.029644 8 H 0.000004 0.000157 -0.003743 -0.036192 0.377966 -0.031096 9 H -0.000204 -0.000174 -0.034630 0.368816 -0.045160 -0.002517 10 H 0.000118 -0.006366 -0.041313 0.372518 -0.035767 -0.002589 11 H -0.012355 -0.046761 0.358926 -0.058954 -0.001237 -0.000096 12 H -0.059037 0.363475 -0.045627 -0.013149 0.000261 -0.000012 13 H 0.373198 -0.035573 -0.005637 0.000059 -0.000001 0.000000 14 H 0.367638 -0.030733 -0.000903 -0.000115 0.000017 -0.000000 15 H 0.367185 -0.030636 -0.000829 -0.000189 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000048 0.000004 -0.000204 0.000118 -0.012355 -0.059037 2 C 0.001304 0.000157 -0.000174 -0.006366 -0.046761 0.363475 3 C 0.000037 -0.003743 -0.034630 -0.041313 0.358926 -0.045627 4 C -0.034969 -0.036192 0.368816 0.372518 -0.058954 -0.013149 5 C 0.374815 0.377966 -0.045160 -0.035767 -0.001237 0.000261 6 H -0.029644 -0.031096 -0.002517 -0.002589 -0.000096 -0.000012 7 H 0.569953 -0.031708 0.005511 -0.004313 -0.000110 0.000064 8 H -0.031708 0.577270 -0.003917 0.004988 0.003818 0.000020 9 H 0.005511 -0.003917 0.610051 -0.036465 -0.001623 0.000187 10 H -0.004313 0.004988 -0.036465 0.599001 0.005420 0.007793 11 H -0.000110 0.003818 -0.001623 0.005420 0.626710 0.007224 12 H 0.000064 0.000020 0.000187 0.007793 0.007224 0.619773 13 H 0.000001 -0.000000 0.000000 0.000018 0.007367 0.004742 14 H -0.000005 -0.000000 -0.000004 0.000002 0.000161 -0.000669 15 H 0.000001 0.000000 0.000021 -0.000003 0.000178 -0.000565 13 14 15 1 C 0.373198 0.367638 0.367185 2 C -0.035573 -0.030733 -0.030636 3 C -0.005637 -0.000903 -0.000829 4 C 0.000059 -0.000115 -0.000189 5 C -0.000001 0.000017 -0.000004 6 H 0.000000 -0.000000 0.000000 7 H 0.000001 -0.000005 0.000001 8 H -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000004 0.000021 10 H 0.000018 0.000002 -0.000003 11 H 0.007367 0.000161 0.000178 12 H 0.004742 -0.000669 -0.000565 13 H 0.562743 -0.028624 -0.028736 14 H -0.028624 0.577899 -0.037284 15 H -0.028736 -0.037284 0.578111 Mulliken charges: 1 1 C -0.485692 2 C -0.092636 3 C -0.080932 4 C -0.294951 5 C -0.438729 6 H 0.141670 7 H 0.149111 8 H 0.142434 9 H 0.140108 10 H 0.136957 11 H 0.111331 12 H 0.115520 13 H 0.150442 14 H 0.152620 15 H 0.152749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029881 2 C 0.022884 3 C 0.030399 4 C -0.017886 5 C -0.005516 Electronic spatial extent (au): = 662.1911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0357 Y= 0.0144 Z= 0.0172 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9101 YY= -33.1393 ZZ= -32.9906 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7699 YY= -0.4593 ZZ= -0.3106 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5038 YYY= 0.0211 ZZZ= 0.3734 XYY= -0.2878 XXY= 1.3853 XXZ= 0.2569 XZZ= 0.0589 YZZ= -0.5877 YYZ= 0.0479 XYZ= -0.3374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.6723 YYYY= -99.6687 ZZZZ= -76.9721 XXXY= 1.3715 XXXZ= -2.0261 YYYX= 0.2424 YYYZ= 2.9041 ZZZX= -2.0679 ZZZY= 0.3562 XXYY= -138.7777 XXZZ= -134.6892 YYZZ= -27.5595 XXYZ= 0.3227 YYXZ= -0.5538 ZZXY= 1.1077 N-N= 1.681755290824D+02 E-N=-7.900809202552D+02 KE= 1.945121972380D+02 B after Tr= -0.010940 -0.000890 0.002794 Rot= 0.999992 -0.001527 0.000044 -0.003591 Ang= -0.45 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50238645 B2=1.33565533 B3=1.50502245 B4=1.53837461 B5=1.09612177 B6=1.0957186 B7=1.09680651 B8=1.10065668 B9=1.09767811 B10=1.09307857 B11=1.09217803 B12=1.09546974 B13=1.09869236 B14=1.09871693 A1=125.34454118 A2=125.44466136 A3=112.87201694 A4=111.1189647 A5=110.91901726 A6=111.13459727 A7=109.4310067 A8=109.61209272 A9=118.73481074 A10=116.03558861 A11=111.52932523 A12=111.33683425 A13=111.34744934 D1=-179.54864333 D2=119.25140478 D3=178.17549111 D4=-61.45541727 D5=58.22428459 D6=-119.70586014 D7=-3.38928342 D8=-0.37678603 D9=179.83992055 D10=0.27997789 D11=120.93576813 D12=-120.36023037 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C5H10\ANZOVINO\31-May-2024\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10 trans-2-pentene\ \0,1\C,-0.0073744002,-0.0013698751,-0.0033075566\C,0.02331985,-0.02039 53647,1.4986448161\C,1.1261814578,0.0389106545,2.2497468201\C,1.160184 9064,0.0103818551,3.7541146081\C,1.9481007735,-1.1874490134,4.31177600 25\H,1.9818896291,-1.1625081628,5.4070929406\H,1.4893883326,-2.1342215 906,4.0055019009\H,2.9819862417,-1.1857318571,3.9456306712\H,1.6205996 726,0.9377244506,4.1276103699\H,0.1348120858,-0.0058100253,4.145580620 5\H,2.097753348,0.1010161917,1.7527440708\H,-0.9462369784,-0.085963127 1,1.9971558744\H,1.0015062684,0.0633747873,-0.4252339544\H,-0.48504697 29,-0.9056360558,-0.4048751049\H,-0.5873952617,0.8520448098,-0.3807172 393\\Version=ES64L-G16RevC.01\State=1-A\HF=-196.5404399\RMSD=3.694e-09 \RMSF=1.028e-05\Dipole=-0.0136765,0.0009083,-0.009342\Quadrupole=0.660 5825,-1.2116994,0.5511169,0.2573938,0.1748205,0.0731342\PG=C01 [X(C5H1 0)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 2 minutes 8.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 8.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:03:09 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" --------------------- C5H10 trans-2-pentene --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0073744002,-0.0013698751,-0.0033075566 C,0,0.02331985,-0.0203953647,1.4986448161 C,0,1.1261814578,0.0389106545,2.2497468201 C,0,1.1601849064,0.0103818551,3.7541146081 C,0,1.9481007735,-1.1874490134,4.3117760025 H,0,1.9818896291,-1.1625081628,5.4070929406 H,0,1.4893883326,-2.1342215906,4.0055019009 H,0,2.9819862417,-1.1857318571,3.9456306712 H,0,1.6205996726,0.9377244506,4.1276103699 H,0,0.1348120858,-0.0058100253,4.1455806205 H,0,2.097753348,0.1010161917,1.7527440708 H,0,-0.9462369784,-0.0859631271,1.9971558744 H,0,1.0015062684,0.0633747873,-0.4252339544 H,0,-0.4850469729,-0.9056360558,-0.4048751049 H,0,-0.5873952617,0.8520448098,-0.3807172393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.505 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5384 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1007 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0977 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.5293 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.3368 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.3474 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.955 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.9371 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.5123 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.3445 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.0356 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 118.6197 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.4447 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 118.7348 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 115.8158 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.872 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 109.431 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 109.6121 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 108.5885 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 109.7351 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 106.3894 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.119 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 110.919 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 111.1346 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 108.1725 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.7275 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.6178 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 0.28 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) -179.8801 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 120.9358 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) -59.2243 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -120.3602 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) 59.4797 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.5486 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -0.3768 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 0.6152 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 179.7871 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 119.2514 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -119.7059 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,10) -3.3893 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,5) -59.9419 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,9) 61.1008 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 177.4174 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 178.1755 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -61.4554 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,8) 58.2243 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) 56.655 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,7) 177.0241 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,8) -63.2962 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -59.2526 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,7) 61.1165 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,8) -179.2038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007374 -0.001370 -0.003308 2 6 0 0.023320 -0.020395 1.498645 3 6 0 1.126181 0.038911 2.249747 4 6 0 1.160185 0.010382 3.754115 5 6 0 1.948101 -1.187449 4.311776 6 1 0 1.981890 -1.162508 5.407093 7 1 0 1.489388 -2.134222 4.005502 8 1 0 2.981986 -1.185732 3.945631 9 1 0 1.620600 0.937724 4.127610 10 1 0 0.134812 -0.005810 4.145581 11 1 0 2.097753 0.101016 1.752744 12 1 0 -0.946237 -0.085963 1.997156 13 1 0 1.001506 0.063375 -0.425234 14 1 0 -0.485047 -0.905636 -0.404875 15 1 0 -0.587395 0.852045 -0.380717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502386 0.000000 3 C 2.522464 1.335655 0.000000 4 C 3.934661 2.525976 1.505022 0.000000 5 C 4.883709 3.602846 2.536035 1.538375 0.000000 6 H 5.880293 4.518449 3.484893 2.187054 1.096122 7 H 4.781204 3.591929 2.817286 2.184238 1.095719 8 H 5.092456 4.012413 2.796387 2.187767 1.096807 9 H 4.538357 3.221918 2.139787 1.100657 2.158133 10 H 4.151326 2.649323 2.139860 1.097678 2.170693 11 H 2.743312 2.093462 1.093079 2.211952 2.869004 12 H 2.211441 1.092178 2.091486 2.744667 3.866255 13 H 1.095470 2.159902 2.677996 4.182695 4.989976 14 H 1.098692 2.159971 3.245804 4.565421 5.314737 15 H 1.098717 2.160122 3.242973 4.567195 5.710321 6 7 8 9 10 6 H 0.000000 7 H 1.775174 0.000000 8 H 1.771046 1.769482 0.000000 9 H 2.485676 3.077171 2.528944 0.000000 10 H 2.518146 2.526783 3.088462 1.760155 0.000000 11 H 3.868357 3.231302 2.691903 2.562761 3.096808 12 H 4.621747 3.763122 4.520728 3.489330 2.406412 13 H 6.039866 4.969797 4.958531 4.677195 4.652772 14 H 6.319077 4.985904 5.570069 5.326833 4.679803 15 H 6.645178 5.698222 5.967437 5.020717 4.663140 11 12 13 14 15 11 H 0.000000 12 H 3.059506 0.000000 13 H 2.438599 3.111909 0.000000 14 H 3.512766 2.579595 1.774609 0.000000 15 H 3.510801 2.581261 1.774427 1.760824 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.534295 -0.269221 0.054386 2 6 0 -1.172123 0.337116 0.238800 3 6 0 -0.065406 -0.037914 -0.408120 4 6 0 1.302020 0.561397 -0.218219 5 6 0 2.340771 -0.462272 0.271370 6 1 0 3.331573 -0.003718 0.368952 7 1 0 2.056371 -0.872233 1.246894 8 1 0 2.428882 -1.301989 -0.428698 9 1 0 1.650952 0.986822 -1.171479 10 1 0 1.242711 1.397311 0.490743 11 1 0 -0.130862 -0.854724 -1.131555 12 1 0 -1.103864 1.151097 0.963802 13 1 0 -2.517908 -1.077217 -0.685160 14 1 0 -2.919608 -0.680913 0.997343 15 1 0 -3.264046 0.480933 -0.280145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1769480 2.0739772 2.0178291 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1755290824 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135423/Gau-1981641.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11319358. 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(RB3LYP) = -196.540439861 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11331439. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.13D-15 2.08D-09 XBig12= 5.61D+01 5.66D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.13D-15 2.08D-09 XBig12= 5.45D+00 7.54D-01. 45 vectors produced by pass 2 Test12= 3.13D-15 2.08D-09 XBig12= 3.04D-02 4.59D-02. 45 vectors produced by pass 3 Test12= 3.13D-15 2.08D-09 XBig12= 4.01D-05 1.22D-03. 45 vectors produced by pass 4 Test12= 3.13D-15 2.08D-09 XBig12= 2.67D-08 2.29D-05. 15 vectors produced by pass 5 Test12= 3.13D-15 2.08D-09 XBig12= 1.00D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 3.13D-15 2.08D-09 XBig12= 4.92D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 243 with 48 vectors. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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 1-A. Alpha occ. eigenvalues -- -10.18169 -10.17836 -10.17715 -10.17502 -10.17257 Alpha occ. eigenvalues -- -0.79650 -0.74702 -0.67442 -0.60174 -0.54169 Alpha occ. eigenvalues -- -0.44813 -0.44736 -0.40833 -0.40200 -0.39258 Alpha occ. eigenvalues -- -0.36331 -0.35377 -0.33529 -0.32534 -0.23531 Alpha virt. eigenvalues -- 0.03357 0.11361 0.11958 0.12274 0.15533 Alpha virt. eigenvalues -- 0.16874 0.17311 0.17783 0.18898 0.19048 Alpha virt. eigenvalues -- 0.19610 0.23500 0.26049 0.31754 0.43276 Alpha virt. eigenvalues -- 0.50514 0.51619 0.52924 0.53953 0.56669 Alpha virt. eigenvalues -- 0.59658 0.61136 0.63690 0.64886 0.70478 Alpha virt. eigenvalues -- 0.73658 0.76116 0.78111 0.80329 0.84072 Alpha virt. eigenvalues -- 0.87502 0.88775 0.88946 0.90078 0.91127 Alpha virt. eigenvalues -- 0.92908 0.94859 0.96264 0.97669 1.01803 Alpha virt. eigenvalues -- 1.12781 1.21287 1.28520 1.34460 1.40857 Alpha virt. eigenvalues -- 1.45542 1.54108 1.63004 1.65813 1.77607 Alpha virt. eigenvalues -- 1.80726 1.87260 1.92818 1.96167 1.97175 Alpha virt. eigenvalues -- 1.99743 2.07966 2.14749 2.22994 2.26817 Alpha virt. eigenvalues -- 2.29125 2.30127 2.33997 2.38605 2.43148 Alpha virt. eigenvalues -- 2.50418 2.60600 2.69237 2.85025 2.95246 Alpha virt. eigenvalues -- 4.11821 4.16997 4.28141 4.40096 4.48390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100608 0.368983 -0.025907 0.005644 -0.000139 0.000002 2 C 0.368983 4.822186 0.712652 -0.024290 -0.001568 -0.000020 3 C -0.025907 0.712652 4.821917 0.389187 -0.047475 0.004277 4 C 0.005644 -0.024290 0.389187 4.993046 0.360330 -0.026791 5 C -0.000139 -0.001568 -0.047475 0.360330 5.090488 0.366204 6 H 0.000002 -0.000020 0.004277 -0.026791 0.366204 0.580613 7 H -0.000048 0.001304 0.000037 -0.034969 0.374815 -0.029644 8 H 0.000004 0.000157 -0.003743 -0.036192 0.377966 -0.031096 9 H -0.000204 -0.000174 -0.034630 0.368816 -0.045160 -0.002517 10 H 0.000118 -0.006366 -0.041313 0.372518 -0.035767 -0.002589 11 H -0.012355 -0.046761 0.358926 -0.058954 -0.001237 -0.000096 12 H -0.059037 0.363475 -0.045627 -0.013149 0.000261 -0.000012 13 H 0.373198 -0.035573 -0.005637 0.000059 -0.000001 0.000000 14 H 0.367638 -0.030733 -0.000903 -0.000115 0.000017 -0.000000 15 H 0.367185 -0.030636 -0.000829 -0.000189 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000048 0.000004 -0.000204 0.000118 -0.012355 -0.059037 2 C 0.001304 0.000157 -0.000174 -0.006366 -0.046761 0.363475 3 C 0.000037 -0.003743 -0.034630 -0.041313 0.358926 -0.045627 4 C -0.034969 -0.036192 0.368816 0.372518 -0.058954 -0.013149 5 C 0.374815 0.377966 -0.045160 -0.035767 -0.001237 0.000261 6 H -0.029644 -0.031096 -0.002517 -0.002589 -0.000096 -0.000012 7 H 0.569953 -0.031708 0.005511 -0.004313 -0.000110 0.000064 8 H -0.031708 0.577270 -0.003917 0.004988 0.003818 0.000020 9 H 0.005511 -0.003917 0.610051 -0.036465 -0.001623 0.000187 10 H -0.004313 0.004988 -0.036465 0.599001 0.005420 0.007793 11 H -0.000110 0.003818 -0.001623 0.005420 0.626710 0.007224 12 H 0.000064 0.000020 0.000187 0.007793 0.007224 0.619773 13 H 0.000001 -0.000000 0.000000 0.000018 0.007367 0.004742 14 H -0.000005 -0.000000 -0.000004 0.000002 0.000161 -0.000669 15 H 0.000001 0.000000 0.000021 -0.000003 0.000178 -0.000565 13 14 15 1 C 0.373198 0.367638 0.367185 2 C -0.035573 -0.030733 -0.030636 3 C -0.005637 -0.000903 -0.000829 4 C 0.000059 -0.000115 -0.000189 5 C -0.000001 0.000017 -0.000004 6 H 0.000000 -0.000000 0.000000 7 H 0.000001 -0.000005 0.000001 8 H -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000004 0.000021 10 H 0.000018 0.000002 -0.000003 11 H 0.007367 0.000161 0.000178 12 H 0.004742 -0.000669 -0.000565 13 H 0.562743 -0.028624 -0.028736 14 H -0.028624 0.577899 -0.037284 15 H -0.028736 -0.037284 0.578111 Mulliken charges: 1 1 C -0.485692 2 C -0.092636 3 C -0.080932 4 C -0.294951 5 C -0.438730 6 H 0.141670 7 H 0.149111 8 H 0.142434 9 H 0.140108 10 H 0.136957 11 H 0.111331 12 H 0.115520 13 H 0.150442 14 H 0.152620 15 H 0.152749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029881 2 C 0.022884 3 C 0.030399 4 C -0.017886 5 C -0.005516 APT charges: 1 1 C 0.087002 2 C 0.033959 3 C -0.002421 4 C 0.141902 5 C 0.094458 6 H -0.049676 7 H -0.023906 8 H -0.027327 9 H -0.069660 10 H -0.050078 11 H -0.019025 12 H -0.018827 13 H -0.019898 14 H -0.038087 15 H -0.038416 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009398 2 C 0.015132 3 C -0.021446 4 C 0.022163 5 C -0.006451 Electronic spatial extent (au): = 662.1911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0357 Y= 0.0144 Z= 0.0172 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9101 YY= -33.1393 ZZ= -32.9906 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7699 YY= -0.4593 ZZ= -0.3106 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5038 YYY= 0.0211 ZZZ= 0.3734 XYY= -0.2878 XXY= 1.3853 XXZ= 0.2569 XZZ= 0.0589 YZZ= -0.5877 YYZ= 0.0479 XYZ= -0.3374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.6722 YYYY= -99.6687 ZZZZ= -76.9721 XXXY= 1.3715 XXXZ= -2.0261 YYYX= 0.2424 YYYZ= 2.9041 ZZZX= -2.0679 ZZZY= 0.3562 XXYY= -138.7777 XXZZ= -134.6892 YYZZ= -27.5595 XXYZ= 0.3227 YYXZ= -0.5538 ZZXY= 1.1077 N-N= 1.681755290824D+02 E-N=-7.900809216325D+02 KE= 1.945121977030D+02 Exact polarizability: 74.101 -0.590 45.129 -5.861 4.828 45.055 Approx polarizability: 91.324 -3.299 62.243 -13.005 9.299 65.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0005 0.0008 2.5313 4.5898 10.3636 Low frequencies --- 94.5206 173.9690 211.0990 Diagonal vibrational polarizability: 1.3204363 1.7282021 2.0495030 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 94.5203 173.9690 211.0989 Red. masses -- 1.9677 1.9068 1.2346 Frc consts -- 0.0104 0.0340 0.0324 IR Inten -- 0.2848 0.6528 0.1583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.06 -0.08 0.12 -0.05 -0.02 0.05 0.06 2 6 -0.06 0.04 -0.03 0.01 -0.11 0.06 0.03 -0.05 -0.02 3 6 0.00 -0.10 0.15 -0.02 -0.12 0.01 0.00 -0.04 -0.09 4 6 -0.02 -0.02 0.10 -0.03 -0.06 -0.03 -0.02 -0.01 -0.00 5 6 0.12 0.02 -0.12 0.11 0.10 0.02 0.00 0.03 0.03 6 1 0.08 0.10 -0.17 0.06 0.24 -0.10 -0.12 0.18 0.49 7 1 0.26 -0.13 -0.14 0.22 0.19 0.09 -0.25 -0.31 -0.19 8 1 0.13 0.12 -0.24 0.17 0.03 0.12 0.39 0.25 -0.20 9 1 -0.15 0.10 0.10 -0.09 -0.09 -0.06 0.03 0.07 0.05 10 1 -0.02 -0.09 0.18 -0.08 -0.01 -0.09 -0.11 -0.06 0.04 11 1 0.06 -0.23 0.30 -0.06 -0.03 -0.09 -0.00 0.00 -0.13 12 1 -0.12 0.19 -0.19 0.10 -0.20 0.15 0.11 -0.08 0.00 13 1 0.03 -0.17 0.16 -0.25 0.39 -0.34 -0.09 -0.10 0.21 14 1 -0.21 0.32 -0.01 -0.08 -0.16 -0.17 -0.07 0.27 0.13 15 1 0.03 -0.03 -0.39 0.02 0.36 0.27 0.07 0.06 -0.10 4 5 6 A A A Frequencies -- 214.6810 306.6141 408.8573 Red. masses -- 1.3110 1.7420 2.5556 Frc consts -- 0.0356 0.0965 0.2517 IR Inten -- 0.7921 0.9711 1.2951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.04 0.04 -0.03 -0.09 -0.08 -0.06 0.02 2 6 -0.03 0.09 -0.11 -0.01 0.04 0.14 -0.11 0.09 -0.01 3 6 0.01 -0.03 0.02 -0.03 0.03 0.13 -0.11 0.16 -0.08 4 6 -0.00 -0.02 0.03 0.02 -0.02 -0.12 0.06 -0.14 0.00 5 6 0.02 -0.01 -0.00 -0.02 -0.01 -0.01 0.20 -0.03 0.05 6 1 -0.03 0.06 0.19 -0.09 0.08 0.37 0.09 0.21 -0.00 7 1 -0.06 -0.18 -0.10 -0.27 -0.20 -0.17 0.33 -0.03 0.09 8 1 0.17 0.10 -0.12 0.27 0.13 -0.13 0.40 -0.05 0.10 9 1 -0.00 0.02 0.04 -0.05 -0.25 -0.25 0.11 -0.18 -0.00 10 1 -0.02 -0.04 0.05 0.16 0.13 -0.29 0.15 -0.10 -0.03 11 1 0.05 -0.16 0.16 -0.12 -0.01 0.18 -0.25 0.33 -0.26 12 1 -0.06 0.22 -0.25 -0.10 0.06 0.13 -0.12 -0.08 0.18 13 1 -0.09 0.22 -0.22 0.23 0.07 -0.19 0.03 -0.15 0.12 14 1 0.33 -0.39 0.02 -0.09 -0.18 -0.21 0.01 -0.01 0.07 15 1 -0.20 -0.01 0.50 0.05 -0.04 -0.13 -0.21 -0.22 -0.05 7 8 9 A A A Frequencies -- 489.5186 768.9296 814.1603 Red. masses -- 2.5767 1.2907 1.3604 Frc consts -- 0.3638 0.4496 0.5313 IR Inten -- 0.0606 1.0423 1.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.03 -0.02 -0.03 -0.02 0.02 -0.03 0.01 -0.02 2 6 0.08 0.13 0.05 0.00 -0.02 0.08 -0.02 0.06 -0.05 3 6 -0.10 -0.07 -0.08 -0.04 0.04 -0.07 0.03 -0.08 0.10 4 6 -0.18 -0.12 0.04 0.04 0.01 -0.07 0.05 0.00 -0.06 5 6 -0.04 0.04 0.00 0.04 -0.03 -0.01 0.01 0.02 -0.04 6 1 -0.11 0.22 -0.13 0.02 -0.01 0.11 0.03 -0.10 0.20 7 1 0.14 0.06 0.06 -0.14 0.20 0.04 -0.35 0.29 -0.02 8 1 0.05 0.00 0.05 0.15 -0.18 0.20 0.06 -0.18 0.21 9 1 -0.14 0.10 0.15 0.09 0.44 0.14 -0.19 0.35 0.01 10 1 -0.34 -0.24 0.17 -0.05 -0.29 0.28 0.03 -0.23 0.22 11 1 -0.29 -0.01 -0.11 -0.05 -0.26 0.27 -0.11 0.22 -0.23 12 1 0.22 0.08 0.09 -0.08 0.29 -0.26 0.07 -0.25 0.30 13 1 0.49 0.03 -0.03 0.03 0.07 -0.09 0.02 -0.07 0.07 14 1 0.18 -0.08 -0.08 -0.24 -0.09 -0.10 0.16 0.02 0.06 15 1 0.09 -0.14 -0.12 0.10 0.07 -0.05 -0.19 -0.14 0.01 10 11 12 A A A Frequencies -- 892.2207 959.8912 1013.1802 Red. masses -- 1.6034 1.9355 1.0720 Frc consts -- 0.7520 1.0507 0.6484 IR Inten -- 1.6836 7.1621 22.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.03 0.16 0.01 -0.03 0.01 0.01 -0.03 2 6 -0.00 -0.06 -0.04 -0.08 -0.05 -0.02 -0.01 0.02 -0.02 3 6 0.06 0.11 0.07 -0.09 0.01 0.02 -0.02 0.04 -0.04 4 6 -0.04 -0.10 0.00 -0.08 0.09 -0.03 0.01 -0.00 -0.01 5 6 -0.09 -0.00 -0.06 0.14 -0.06 0.04 -0.01 0.00 0.01 6 1 -0.29 0.43 -0.06 0.26 -0.35 0.16 -0.00 0.01 -0.03 7 1 0.01 0.20 0.06 -0.07 -0.07 -0.02 0.04 -0.03 0.00 8 1 0.30 -0.13 0.15 -0.05 -0.09 0.04 -0.01 0.03 -0.02 9 1 -0.09 -0.04 0.01 -0.24 0.11 -0.08 0.11 0.06 0.05 10 1 0.23 -0.19 0.13 -0.17 0.11 -0.06 -0.06 -0.01 -0.01 11 1 0.13 0.09 0.09 -0.19 0.04 0.00 0.06 -0.47 0.53 12 1 -0.26 -0.01 -0.06 -0.35 -0.03 -0.03 0.06 -0.43 0.48 13 1 -0.31 -0.06 0.02 -0.25 -0.04 0.02 -0.06 -0.03 0.02 14 1 0.15 0.20 0.10 0.26 0.27 0.12 0.14 0.08 0.06 15 1 0.21 0.20 0.14 0.30 0.24 0.17 -0.07 -0.04 0.03 13 14 15 A A A Frequencies -- 1038.8244 1078.6198 1091.0138 Red. masses -- 1.6334 1.5403 2.1200 Frc consts -- 1.0386 1.0558 1.4868 IR Inten -- 6.5258 0.0541 1.4145 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.04 -0.02 0.10 -0.10 0.09 0.06 0.07 2 6 -0.01 0.03 0.03 0.02 -0.11 0.11 -0.12 -0.07 -0.06 3 6 -0.03 -0.04 0.01 -0.01 0.03 -0.03 -0.11 -0.00 -0.06 4 6 0.14 -0.10 -0.01 0.01 -0.02 0.02 0.10 -0.07 0.13 5 6 -0.06 0.13 0.01 0.00 0.02 -0.01 0.00 0.10 -0.08 6 1 0.06 -0.11 -0.09 0.03 -0.04 0.04 0.09 -0.15 0.19 7 1 -0.05 -0.07 -0.08 -0.07 0.04 -0.02 -0.38 0.27 -0.12 8 1 -0.34 0.27 -0.20 -0.03 -0.00 0.01 -0.13 -0.04 0.08 9 1 0.38 0.03 0.14 -0.05 -0.04 -0.01 -0.14 -0.24 -0.04 10 1 -0.12 -0.16 0.05 0.04 0.00 -0.00 0.47 0.05 0.02 11 1 -0.46 0.05 -0.06 0.03 -0.05 0.05 0.14 -0.12 0.05 12 1 -0.29 0.09 -0.01 -0.06 0.21 -0.24 0.02 -0.09 -0.06 13 1 -0.30 -0.08 0.00 0.09 -0.19 0.22 0.39 0.17 -0.04 14 1 0.07 0.14 0.06 0.58 0.06 0.14 -0.08 -0.08 -0.06 15 1 0.12 0.13 0.12 -0.52 -0.30 0.11 0.14 0.04 -0.10 16 17 18 A A A Frequencies -- 1112.2931 1190.8795 1290.1475 Red. masses -- 1.9480 2.0261 1.2285 Frc consts -- 1.4200 1.6929 1.2048 IR Inten -- 1.3564 0.3035 0.4803 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 -0.01 -0.08 -0.07 0.01 -0.03 -0.03 2 6 -0.12 -0.07 -0.03 0.07 0.09 0.07 -0.01 0.01 0.01 3 6 -0.07 -0.10 0.04 -0.10 -0.11 -0.07 -0.06 0.01 0.01 4 6 0.09 0.13 -0.06 0.03 0.11 0.11 0.01 -0.02 -0.07 5 6 -0.07 -0.07 0.03 -0.01 -0.04 -0.07 -0.01 0.03 0.09 6 1 -0.23 0.33 -0.21 -0.11 0.14 0.09 0.06 -0.08 -0.13 7 1 0.36 -0.12 0.13 -0.03 0.19 0.03 0.15 -0.25 0.02 8 1 0.24 0.03 -0.04 0.23 -0.18 0.15 -0.13 0.21 -0.14 9 1 0.47 0.16 0.10 0.03 -0.18 -0.02 -0.36 0.20 -0.11 10 1 0.21 0.01 0.09 0.46 0.27 -0.03 0.53 -0.22 0.22 11 1 -0.11 0.04 -0.12 -0.20 -0.12 -0.05 0.22 0.00 -0.01 12 1 -0.11 -0.08 -0.02 0.24 0.11 0.03 0.39 0.04 -0.06 13 1 0.31 0.07 0.04 -0.44 -0.15 -0.01 -0.10 -0.04 -0.01 14 1 0.14 -0.02 0.01 0.03 0.16 0.05 0.03 0.07 0.02 15 1 -0.03 -0.05 -0.03 0.05 0.07 0.14 0.04 0.04 0.05 19 20 21 A A A Frequencies -- 1334.2021 1349.2464 1387.3030 Red. masses -- 1.2303 1.2767 1.4261 Frc consts -- 1.2904 1.3694 1.6171 IR Inten -- 8.8311 2.7244 1.0326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.00 -0.02 -0.02 -0.01 0.03 0.03 2 6 -0.05 0.05 0.06 -0.02 -0.06 -0.05 0.07 -0.01 -0.03 3 6 -0.03 -0.03 0.01 -0.02 0.07 0.09 0.05 -0.01 -0.01 4 6 -0.07 -0.02 -0.04 -0.04 -0.00 -0.01 -0.15 0.03 -0.03 5 6 0.03 0.03 -0.02 0.03 0.01 -0.02 0.04 0.03 0.01 6 1 0.08 -0.11 0.06 0.03 -0.02 0.06 0.10 -0.11 0.04 7 1 -0.09 0.01 -0.06 -0.08 0.05 -0.03 -0.04 -0.09 -0.06 8 1 -0.03 -0.06 0.06 -0.03 -0.05 0.04 -0.10 -0.01 0.04 9 1 0.56 -0.10 0.16 0.38 -0.06 0.12 0.30 -0.16 0.06 10 1 0.00 -0.07 0.03 -0.07 0.01 -0.01 0.64 -0.14 0.22 11 1 0.72 0.06 -0.17 -0.36 0.06 0.14 -0.36 -0.04 0.07 12 1 0.01 0.04 0.06 0.76 -0.00 -0.20 -0.35 -0.07 0.06 13 1 -0.04 -0.03 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 0.02 14 1 0.04 0.10 0.04 0.07 0.03 0.03 -0.06 -0.13 -0.06 15 1 0.03 0.05 0.09 0.06 0.05 0.01 -0.09 -0.10 -0.10 22 23 24 A A A Frequencies -- 1435.9021 1442.9458 1510.0993 Red. masses -- 1.2258 1.2630 1.0475 Frc consts -- 1.4891 1.5494 1.4074 IR Inten -- 0.5563 2.1337 6.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 -0.13 -0.05 -0.01 -0.01 0.03 -0.04 2 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.00 0.01 -0.01 3 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 4 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 -0.00 5 6 0.10 -0.09 0.05 0.02 -0.02 0.01 -0.00 -0.00 -0.00 6 1 -0.17 0.50 -0.18 -0.03 0.09 -0.03 0.01 -0.04 0.01 7 1 -0.48 0.29 0.02 -0.08 0.04 0.00 0.01 0.06 0.03 8 1 -0.40 0.20 -0.34 -0.07 0.04 -0.06 0.04 0.04 -0.05 9 1 0.03 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.16 -0.08 10 1 0.04 -0.01 0.02 0.07 -0.00 0.02 -0.06 -0.11 0.13 11 1 0.03 -0.01 -0.01 -0.04 -0.02 -0.00 0.00 -0.01 0.01 12 1 0.00 -0.00 0.01 -0.09 0.01 0.03 0.02 -0.03 0.03 13 1 -0.09 -0.01 0.02 0.52 0.05 -0.09 0.14 -0.46 0.50 14 1 -0.09 -0.00 -0.05 0.48 0.09 0.28 -0.12 -0.38 -0.25 15 1 -0.07 -0.07 0.02 0.39 0.41 -0.06 0.14 0.32 0.32 25 26 27 A A A Frequencies -- 1511.3398 1523.4165 1527.9349 Red. masses -- 1.0705 1.0522 1.0413 Frc consts -- 1.4407 1.4387 1.4323 IR Inten -- 1.0618 7.5214 4.4919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.01 -0.04 -0.04 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.00 -0.00 0.00 4 6 -0.02 -0.07 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.02 5 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.05 6 1 -0.04 0.12 -0.03 -0.02 0.04 0.04 -0.15 0.20 0.66 7 1 -0.05 -0.21 -0.11 0.02 -0.06 -0.02 0.45 0.04 0.12 8 1 -0.12 -0.14 0.16 -0.06 -0.05 0.05 -0.51 -0.07 -0.02 9 1 0.02 0.55 0.28 -0.02 0.00 -0.00 -0.03 0.01 -0.03 10 1 0.22 0.37 -0.45 0.04 0.00 0.00 0.01 -0.05 0.03 11 1 0.00 0.01 -0.01 -0.09 -0.02 0.01 0.03 -0.00 -0.01 12 1 -0.03 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 13 1 0.02 -0.14 0.15 0.42 0.03 -0.07 -0.03 -0.00 0.01 14 1 -0.02 -0.15 -0.08 -0.39 0.49 0.05 0.03 -0.03 -0.00 15 1 0.05 0.09 0.06 -0.24 0.02 0.58 0.02 0.00 -0.04 28 29 30 A A A Frequencies -- 1537.1122 1759.5770 3016.0085 Red. masses -- 1.0666 5.7981 1.0660 Frc consts -- 1.4848 10.5767 5.7131 IR Inten -- 3.7025 0.5442 37.8396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.06 -0.00 0.01 0.00 0.00 -0.00 2 6 0.01 -0.00 -0.00 0.42 -0.07 -0.18 -0.00 -0.00 -0.00 3 6 0.01 0.00 0.00 -0.42 0.07 0.18 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.00 0.06 0.00 -0.02 0.02 0.05 -0.05 5 6 -0.03 -0.04 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 6 1 0.10 -0.31 0.16 -0.00 0.03 -0.00 0.05 0.03 0.01 7 1 0.16 0.53 0.28 -0.03 0.01 -0.01 0.01 0.02 -0.05 8 1 0.23 0.34 -0.41 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 9 1 0.06 0.21 0.14 0.13 0.03 0.03 -0.29 -0.34 0.81 10 1 0.14 0.12 -0.17 -0.17 -0.02 -0.00 0.02 -0.26 -0.24 11 1 -0.00 0.01 -0.00 0.41 0.18 0.05 0.00 -0.02 -0.01 12 1 -0.02 -0.00 -0.00 -0.42 -0.18 -0.05 0.00 0.01 0.01 13 1 0.04 0.01 -0.01 0.18 0.03 -0.02 -0.00 -0.01 -0.01 14 1 -0.04 0.04 0.00 -0.18 0.03 -0.03 -0.00 -0.01 0.01 15 1 -0.03 -0.00 0.05 -0.15 -0.07 0.08 -0.01 0.01 -0.00 31 32 33 A A A Frequencies -- 3028.5995 3044.8966 3064.5879 Red. masses -- 1.0375 1.0352 1.0956 Frc consts -- 5.6071 5.6546 6.0622 IR Inten -- 39.6726 33.0942 12.3305 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.07 5 6 0.00 -0.00 0.00 -0.03 0.04 -0.01 0.00 0.01 0.02 6 1 -0.02 -0.01 -0.00 0.51 0.25 0.05 -0.08 -0.04 -0.00 7 1 0.00 0.00 -0.01 -0.15 -0.19 0.47 0.04 0.06 -0.13 8 1 -0.00 0.01 0.01 0.04 -0.48 -0.41 0.01 -0.12 -0.10 9 1 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.10 -0.14 0.28 10 1 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 0.69 0.59 11 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.01 -0.09 -0.08 12 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 13 1 0.02 -0.31 -0.28 0.00 -0.01 -0.01 0.00 0.01 0.00 14 1 -0.21 -0.24 0.55 -0.01 -0.01 0.01 -0.00 -0.01 0.01 15 1 -0.41 0.45 -0.20 -0.01 0.01 -0.01 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 3073.5615 3110.1330 3111.5616 Red. masses -- 1.1001 1.1012 1.0980 Frc consts -- 6.1229 6.2757 6.2636 IR Inten -- 28.7800 33.4716 5.5203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.07 0.01 -0.02 -0.02 0.02 -0.05 -0.06 2 6 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.02 0.02 3 6 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 0.01 0.02 0.02 6 1 0.00 0.00 0.00 0.53 0.24 0.04 -0.18 -0.08 -0.01 7 1 0.00 0.00 -0.00 -0.06 -0.08 0.16 0.02 0.02 -0.04 8 1 -0.00 0.00 0.00 -0.06 0.51 0.44 0.02 -0.17 -0.14 9 1 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.00 0.01 -0.01 10 1 0.00 -0.00 -0.00 -0.01 0.12 0.10 0.00 -0.06 -0.05 11 1 -0.00 0.00 0.00 -0.01 -0.15 -0.14 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 -0.01 -0.09 -0.08 -0.02 -0.26 -0.23 13 1 -0.00 0.01 -0.02 -0.01 0.19 0.17 -0.02 0.59 0.55 14 1 -0.25 -0.25 0.61 -0.03 -0.04 0.07 -0.08 -0.11 0.21 15 1 0.47 -0.48 0.20 -0.05 0.06 -0.03 -0.16 0.16 -0.09 37 38 39 A A A Frequencies -- 3118.4310 3122.2420 3135.4420 Red. masses -- 1.1016 1.0919 1.0892 Frc consts -- 6.3118 6.2713 6.3092 IR Inten -- 36.7701 27.4870 65.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 2 6 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.06 -0.05 3 6 0.00 0.02 0.02 0.00 -0.06 -0.05 -0.00 -0.02 -0.01 4 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 5 6 0.06 0.03 -0.06 0.01 -0.00 -0.03 0.00 -0.00 -0.00 6 1 -0.47 -0.23 -0.06 -0.07 -0.03 -0.01 0.01 0.00 0.00 7 1 -0.20 -0.28 0.68 -0.07 -0.10 0.24 -0.01 -0.01 0.02 8 1 0.00 0.12 0.09 -0.01 0.15 0.12 -0.00 0.03 0.02 9 1 -0.02 -0.03 0.08 -0.03 -0.04 0.08 -0.01 -0.01 0.02 10 1 -0.00 0.02 0.02 -0.01 0.10 0.09 0.00 0.05 0.04 11 1 -0.02 -0.23 -0.21 0.05 0.66 0.58 0.02 0.19 0.17 12 1 0.00 0.05 0.04 -0.02 -0.19 -0.17 0.06 0.66 0.59 13 1 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 0.24 0.22 14 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.05 0.10 15 1 -0.00 -0.00 0.00 0.02 -0.02 0.01 -0.08 0.08 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 105.067629 870.183728 894.397459 X 0.999998 0.001485 0.001321 Y -0.001663 0.989082 0.147356 Z -0.001087 -0.147358 0.989083 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.82436 0.09954 0.09684 Rotational constants (GHZ): 17.17695 2.07398 2.01783 Zero-point vibrational energy 360638.0 (Joules/Mol) 86.19455 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.99 250.30 303.72 308.88 441.15 (Kelvin) 588.25 704.31 1106.32 1171.40 1283.71 1381.07 1457.74 1494.64 1551.89 1569.73 1600.34 1713.41 1856.23 1919.62 1941.26 1996.02 2065.94 2076.08 2172.70 2174.48 2191.86 2198.36 2211.56 2531.64 4339.36 4357.48 4380.93 4409.26 4422.17 4474.79 4476.84 4486.73 4492.21 4511.20 Zero-point correction= 0.137360 (Hartree/Particle) Thermal correction to Energy= 0.144063 Thermal correction to Enthalpy= 0.145007 Thermal correction to Gibbs Free Energy= 0.107556 Sum of electronic and zero-point Energies= -196.403080 Sum of electronic and thermal Energies= -196.396377 Sum of electronic and thermal Enthalpies= -196.395432 Sum of electronic and thermal Free Energies= -196.432884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.401 22.933 78.823 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.906 Vibrational 88.624 16.971 14.259 Vibration 1 0.603 1.953 3.564 Vibration 2 0.627 1.874 2.392 Vibration 3 0.643 1.824 2.034 Vibration 4 0.645 1.819 2.004 Vibration 5 0.697 1.661 1.381 Vibration 6 0.773 1.451 0.931 Vibration 7 0.845 1.273 0.685 Q Log10(Q) Ln(Q) Total Bot 0.337043D-49 -49.472315 -113.914216 Total V=0 0.511363D+14 13.708729 31.565516 Vib (Bot) 0.142792D-61 -61.845295 -142.404054 Vib (Bot) 1 0.217349D+01 0.337158 0.776334 Vib (Bot) 2 0.115688D+01 0.063290 0.145730 Vib (Bot) 3 0.940452D+00 -0.026663 -0.061395 Vib (Bot) 4 0.923416D+00 -0.034603 -0.079676 Vib (Bot) 5 0.617919D+00 -0.209069 -0.481398 Vib (Bot) 6 0.433093D+00 -0.363419 -0.836804 Vib (Bot) 7 0.338854D+00 -0.469987 -1.082186 Vib (V=0) 0.216646D+02 1.335750 3.075678 Vib (V=0) 1 0.273026D+01 0.436204 1.004397 Vib (V=0) 2 0.176031D+01 0.245589 0.565490 Vib (V=0) 3 0.156511D+01 0.194544 0.447953 Vib (V=0) 4 0.155009D+01 0.190358 0.438315 Vib (V=0) 5 0.129487D+01 0.112227 0.258413 Vib (V=0) 6 0.116149D+01 0.065016 0.149704 Vib (V=0) 7 0.110400D+01 0.042971 0.098944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362829 16.953540 Rotational 0.102365D+06 5.010151 11.536299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005299 0.000011458 -0.000017678 2 6 -0.000000853 -0.000012010 0.000019553 3 6 -0.000000087 -0.000021695 -0.000031580 4 6 0.000008302 0.000010124 0.000039044 5 6 -0.000004129 0.000001167 -0.000016859 6 1 0.000001804 -0.000001403 0.000001906 7 1 -0.000000144 0.000000384 0.000002801 8 1 0.000000170 0.000002038 -0.000000144 9 1 -0.000004493 0.000000595 0.000001057 10 1 -0.000000423 0.000001582 -0.000008430 11 1 -0.000000198 0.000001982 0.000004676 12 1 -0.000000076 0.000007557 -0.000002012 13 1 -0.000000367 0.000001451 0.000004597 14 1 -0.000000491 -0.000000663 0.000005294 15 1 -0.000004315 -0.000002567 -0.000002225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039044 RMS 0.000010275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019242 RMS 0.000005081 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00235 0.00243 0.00264 0.01632 0.02117 Eigenvalues --- 0.03122 0.04098 0.04498 0.04760 0.04789 Eigenvalues --- 0.05957 0.06059 0.08018 0.10663 0.11518 Eigenvalues --- 0.12396 0.12610 0.12851 0.13634 0.14315 Eigenvalues --- 0.14764 0.15846 0.17034 0.18404 0.20106 Eigenvalues --- 0.28661 0.30974 0.31853 0.32700 0.32898 Eigenvalues --- 0.33577 0.33690 0.33752 0.33924 0.34546 Eigenvalues --- 0.34683 0.34709 0.35011 0.63451 Angle between quadratic step and forces= 73.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033109 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83910 0.00001 0.00000 0.00005 0.00005 2.83915 R2 2.07014 -0.00000 0.00000 -0.00001 -0.00001 2.07013 R3 2.07623 -0.00000 0.00000 0.00000 0.00000 2.07623 R4 2.07627 0.00000 0.00000 -0.00001 -0.00001 2.07627 R5 2.52402 -0.00000 0.00000 -0.00001 -0.00001 2.52401 R6 2.06392 -0.00000 0.00000 -0.00001 -0.00001 2.06391 R7 2.84408 0.00002 0.00000 0.00009 0.00009 2.84417 R8 2.06562 -0.00000 0.00000 -0.00001 -0.00001 2.06561 R9 2.90711 -0.00001 0.00000 -0.00004 -0.00004 2.90706 R10 2.07994 -0.00000 0.00000 -0.00001 -0.00001 2.07993 R11 2.07431 -0.00000 0.00000 -0.00001 -0.00001 2.07430 R12 2.07137 0.00000 0.00000 0.00001 0.00001 2.07138 R13 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 R14 2.07266 0.00000 0.00000 0.00000 0.00000 2.07267 A1 1.94655 -0.00000 0.00000 -0.00003 -0.00003 1.94652 A2 1.94319 -0.00001 0.00000 -0.00005 -0.00005 1.94314 A3 1.94338 0.00001 0.00000 0.00002 0.00002 1.94340 A4 1.88417 0.00001 0.00000 0.00002 0.00002 1.88419 A5 1.88386 0.00000 0.00000 0.00005 0.00005 1.88391 A6 1.85899 -0.00000 0.00000 -0.00001 -0.00001 1.85898 A7 2.18767 -0.00001 0.00000 -0.00004 -0.00004 2.18764 A8 2.02520 0.00000 0.00000 -0.00000 -0.00000 2.02520 A9 2.07030 0.00000 0.00000 0.00004 0.00004 2.07034 A10 2.18942 -0.00000 0.00000 -0.00000 -0.00000 2.18942 A11 2.07231 0.00000 0.00000 0.00005 0.00005 2.07236 A12 2.02137 -0.00000 0.00000 -0.00004 -0.00004 2.02133 A13 1.96999 -0.00002 0.00000 -0.00011 -0.00011 1.96988 A14 1.90993 0.00001 0.00000 0.00002 0.00002 1.90995 A15 1.91309 -0.00000 0.00000 -0.00007 -0.00007 1.91302 A16 1.89523 0.00001 0.00000 0.00007 0.00007 1.89530 A17 1.91524 0.00001 0.00000 0.00009 0.00009 1.91533 A18 1.85685 -0.00000 0.00000 0.00001 0.00001 1.85685 A19 1.93939 0.00000 0.00000 0.00005 0.00005 1.93944 A20 1.93590 0.00000 0.00000 0.00002 0.00002 1.93592 A21 1.93966 -0.00000 0.00000 -0.00004 -0.00004 1.93963 A22 1.88797 -0.00000 0.00000 -0.00002 -0.00002 1.88794 A23 1.88020 -0.00000 0.00000 -0.00002 -0.00002 1.88018 A24 1.87828 0.00000 0.00000 0.00001 0.00001 1.87830 D1 0.00489 0.00000 0.00000 -0.00074 -0.00074 0.00415 D2 -3.13950 -0.00000 0.00000 -0.00085 -0.00085 -3.14035 D3 2.11073 -0.00000 0.00000 -0.00077 -0.00077 2.10996 D4 -1.03366 -0.00000 0.00000 -0.00088 -0.00088 -1.03454 D5 -2.10068 -0.00000 0.00000 -0.00080 -0.00080 -2.10148 D6 1.03812 -0.00001 0.00000 -0.00091 -0.00091 1.03721 D7 -3.13371 -0.00001 0.00000 -0.00018 -0.00018 -3.13389 D8 -0.00658 -0.00000 0.00000 0.00005 0.00005 -0.00653 D9 0.01074 -0.00000 0.00000 -0.00007 -0.00007 0.01067 D10 3.13788 0.00000 0.00000 0.00016 0.00016 3.13803 D11 2.08133 0.00000 0.00000 0.00069 0.00069 2.08202 D12 -2.08926 0.00000 0.00000 0.00072 0.00072 -2.08854 D13 -0.05915 0.00000 0.00000 0.00070 0.00070 -0.05845 D14 -1.04618 -0.00000 0.00000 0.00047 0.00047 -1.04572 D15 1.06641 -0.00000 0.00000 0.00050 0.00050 1.06691 D16 3.09652 -0.00000 0.00000 0.00048 0.00048 3.09700 D17 3.10975 0.00000 0.00000 -0.00013 -0.00013 3.10962 D18 -1.07260 0.00000 0.00000 -0.00011 -0.00011 -1.07271 D19 1.01621 0.00000 0.00000 -0.00010 -0.00010 1.01610 D20 0.98882 0.00000 0.00000 -0.00013 -0.00013 0.98869 D21 3.08965 0.00000 0.00000 -0.00012 -0.00012 3.08954 D22 -1.10473 0.00000 0.00000 -0.00011 -0.00011 -1.10484 D23 -1.03415 -0.00000 0.00000 -0.00023 -0.00023 -1.03438 D24 1.06668 -0.00000 0.00000 -0.00022 -0.00022 1.06647 D25 -3.12770 -0.00000 0.00000 -0.00021 -0.00021 -3.12790 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.442636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3357 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.505 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1007 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0977 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.5293 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3368 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.3474 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.955 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9371 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3445 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.0356 -DE/DX = 0.0 ! ! A9 A(3,2,12) 118.6197 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.4447 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.7348 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.8158 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.872 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.431 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.6121 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.5885 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.7351 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.3894 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.119 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.919 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.1346 -DE/DX = 0.0 ! ! A22 A(6,5,7) 108.1725 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7275 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.6178 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 0.28 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -179.8801 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 120.9358 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) -59.2243 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -120.3602 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) 59.4797 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5486 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -0.3768 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.6152 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 179.7871 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 119.2514 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -119.7059 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) -3.3893 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) -59.9419 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) 61.1008 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 177.4174 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 178.1755 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -61.4554 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 58.2243 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 56.655 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 177.0241 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -63.2962 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -59.2526 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 61.1165 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -179.2038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.165875D-01 0.421612D-01 0.140635D+00 x -0.136766D-01 -0.347625D-01 -0.115955D+00 y 0.908530D-03 0.230925D-02 0.770284D-02 z -0.934185D-02 -0.237446D-01 -0.792035D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.547616D+02 0.811483D+01 0.902897D+01 aniso 0.318673D+02 0.472225D+01 0.525421D+01 xx 0.571404D+02 0.846733D+01 0.942118D+01 yx -0.719016D+00 -0.106547D+00 -0.118550D+00 yy 0.399959D+02 0.592679D+01 0.659444D+01 zx 0.120407D+02 0.178425D+01 0.198524D+01 zy -0.211037D+01 -0.312724D+00 -0.347953D+00 zz 0.671485D+02 0.995038D+01 0.110713D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00279635 0.00332866 0.01486842 6 -2.31125414 -0.11792110 -1.63340455 6 -2.30057178 -0.36772964 -4.14501210 6 -4.60977799 -0.47148587 -5.80199542 6 -4.70265574 1.68700679 -7.74713100 1 -6.37182841 1.52475157 -8.96290615 1 -4.76699321 3.52945752 -6.80444668 1 -3.02798953 1.66522177 -8.96817735 1 -4.64942168 -2.28434037 -6.82088504 1 -6.31559606 -0.42548561 -4.62265882 1 -0.48526363 -0.48646696 -5.12344973 1 -4.12694954 0.00708020 -0.66007020 1 1.73552097 -0.13019384 -1.10132830 1 0.06341641 1.77650645 1.09291187 1 0.01243740 -1.53556737 1.40859759 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.165875D-01 0.421612D-01 0.140635D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.165875D-01 0.421612D-01 0.140635D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.547616D+02 0.811483D+01 0.902897D+01 aniso 0.318673D+02 0.472225D+01 0.525421D+01 xx 0.527865D+02 0.782215D+01 0.870331D+01 yx -0.466761D+00 -0.691669D-01 -0.769585D-01 yy 0.398576D+02 0.590629D+01 0.657163D+01 zx 0.909815D+01 0.134821D+01 0.150008D+01 zy 0.215137D+00 0.318801D-01 0.354713D-01 zz 0.716408D+02 0.106161D+02 0.118120D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C5H10\ANZOVINO\31-May-2024\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C5H10 trans-2-pentene\\0,1\C,-0.0073744002,-0.0013698751,-0.00330755 66\C,0.02331985,-0.0203953647,1.4986448161\C,1.1261814578,0.0389106545 ,2.2497468201\C,1.1601849064,0.0103818551,3.7541146081\C,1.9481007735, -1.1874490134,4.3117760025\H,1.9818896291,-1.1625081628,5.4070929406\H 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Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 2 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 17.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:05:26 2024.