Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135426/Gau-1981796.inp" -scrdir="/scratch/webmo-1704971/135426/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981797. 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 cis-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 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 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 1.50925 B2 1.33737 B3 1.51242 B4 1.53274 B5 1.09546 B6 1.09836 B7 1.09492 B8 1.1022 B9 1.09932 B10 1.09071 B11 1.08932 B12 1.11039 B13 1.11702 B14 1.11526 A1 124.68105 A2 125.10836 A3 113.25921 A4 111.37547 A5 110.96347 A6 111.19018 A7 109.26716 A8 109.46985 A9 116.38422 A10 116.89475 A11 111.30732 A12 111.26654 A13 111.33639 D1 -0.00146 D2 -179.61927 D3 -179.78101 D4 -59.87851 D5 59.81485 D6 57.57464 D7 -57.07981 D8 0.91216 D9 179.06434 D10 169.32292 D11 -70.84452 D12 48.38409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 estimate D2E/DX2 ! ! R2 R(1,13) 1.1104 estimate D2E/DX2 ! ! R3 R(1,14) 1.117 estimate D2E/DX2 ! ! R4 R(1,15) 1.1153 estimate D2E/DX2 ! ! R5 R(2,3) 1.3374 estimate D2E/DX2 ! ! R6 R(2,12) 1.0893 estimate D2E/DX2 ! ! R7 R(3,4) 1.5124 estimate D2E/DX2 ! ! R8 R(3,11) 1.0907 estimate D2E/DX2 ! ! R9 R(4,5) 1.5327 estimate D2E/DX2 ! ! R10 R(4,9) 1.1022 estimate D2E/DX2 ! ! R11 R(4,10) 1.0993 estimate D2E/DX2 ! ! R12 R(5,6) 1.0955 estimate D2E/DX2 ! ! R13 R(5,7) 1.0984 estimate D2E/DX2 ! ! R14 R(5,8) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.3073 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.2665 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.3364 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.4639 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.2969 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.971 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.681 estimate D2E/DX2 ! ! A8 A(1,2,12) 116.8947 estimate D2E/DX2 ! ! A9 A(3,2,12) 118.4178 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.1084 estimate D2E/DX2 ! ! A11 A(2,3,11) 118.5054 estimate D2E/DX2 ! ! A12 A(4,3,11) 116.3842 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.2592 estimate D2E/DX2 ! ! A14 A(3,4,9) 109.7259 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.6544 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.2672 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.4698 estimate D2E/DX2 ! ! A18 A(9,4,10) 105.146 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3755 estimate D2E/DX2 ! ! A20 A(4,5,7) 110.9635 estimate D2E/DX2 ! ! A21 A(4,5,8) 111.1902 estimate D2E/DX2 ! ! A22 A(6,5,7) 107.6442 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.9189 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.576 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 169.3229 estimate D2E/DX2 ! ! D2 D(13,1,2,12) -11.6127 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -70.8445 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 108.2198 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 48.3841 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -132.5516 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0015 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 179.4568 estimate D2E/DX2 ! ! D9 D(12,2,3,4) -179.0527 estimate D2E/DX2 ! ! D10 D(12,2,3,11) 0.4056 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.6193 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -57.2297 estimate D2E/DX2 ! ! D13 D(2,3,4,10) 57.7819 estimate D2E/DX2 ! ! D14 D(11,3,4,5) 0.9122 estimate D2E/DX2 ! ! D15 D(11,3,4,9) 123.3017 estimate D2E/DX2 ! ! D16 D(11,3,4,10) -121.6867 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -179.781 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -59.8785 estimate D2E/DX2 ! ! D19 D(3,4,5,8) 59.8148 estimate D2E/DX2 ! ! D20 D(9,4,5,6) 57.5746 estimate D2E/DX2 ! ! D21 D(9,4,5,7) 177.4771 estimate D2E/DX2 ! ! D22 D(9,4,5,8) -62.8295 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -57.0798 estimate D2E/DX2 ! ! D24 D(10,4,5,7) 62.8227 estimate D2E/DX2 ! ! D25 D(10,4,5,8) -177.4839 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 1.509248 3 6 0 1.099765 0.000000 2.270223 4 6 0 2.519062 -0.000031 1.747725 5 6 0 3.573534 -0.009381 2.860063 6 1 0 4.588551 -0.005266 2.448056 7 1 0 3.472382 0.874018 3.504857 8 1 0 3.471254 -0.895568 3.494929 9 1 0 2.674150 -0.872446 1.092217 10 1 0 2.675378 0.875820 1.102002 11 1 0 0.982454 0.009087 3.354564 12 1 0 -0.971366 0.015864 2.002004 13 1 0 -1.016583 -0.191664 -0.403484 14 1 0 0.341572 0.983320 -0.405152 15 1 0 0.689917 -0.776638 -0.405781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509248 0.000000 3 C 2.522577 1.337372 0.000000 4 C 3.065977 2.530325 1.512418 0.000000 5 C 4.577138 3.820331 2.543135 1.532740 0.000000 6 H 5.200750 4.683608 3.493319 2.184782 1.095457 7 H 5.010526 4.099244 2.813813 2.181810 1.098355 8 H 5.006613 4.098118 2.815299 2.182057 1.094917 9 H 3.017479 2.843617 2.151175 1.102203 2.163112 10 H 3.023097 2.844391 2.148106 1.099322 2.163572 11 H 3.495483 2.090571 1.090706 2.223326 2.637910 12 H 2.225269 1.089317 2.088486 3.499714 4.625259 13 H 1.110394 2.174562 3.415315 4.143092 5.634993 14 H 1.117022 2.179109 2.949475 3.216104 4.700283 15 H 1.115263 2.178644 2.816405 2.930269 4.423761 6 7 8 9 10 6 H 0.000000 7 H 1.770819 0.000000 8 H 1.771139 1.769614 0.000000 9 H 2.501046 3.083528 2.531587 0.000000 10 H 2.499681 2.531587 3.081774 1.748294 0.000000 11 H 3.718319 2.640158 2.651835 2.959249 2.948094 12 H 5.577820 4.768846 4.774558 3.860906 3.853345 13 H 6.291546 6.046620 5.986133 4.040062 4.127540 14 H 5.211039 5.010198 5.341887 3.335701 2.780237 15 H 4.892723 5.075417 4.792234 2.488042 2.991000 11 12 13 14 15 11 H 0.000000 12 H 2.376316 0.000000 13 H 4.261382 2.414847 0.000000 14 H 3.936410 2.907606 1.795877 0.000000 15 H 3.852679 3.030734 1.803980 1.794101 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 2.153624 -0.589864 -0.002351 2 6 0 1.344345 0.684065 -0.003496 3 6 0 0.008011 0.736687 -0.000701 4 6 0 -0.909819 -0.465385 0.004015 5 6 0 -2.396348 -0.091919 -0.002945 6 1 0 -3.032170 -0.983938 0.004593 7 1 0 -2.654788 0.508596 0.879650 8 1 0 -2.652371 0.496779 -0.889923 9 1 0 -0.691136 -1.103840 -0.867423 10 1 0 -0.693606 -1.092246 0.880831 11 1 0 -0.474388 1.714883 0.007203 12 1 0 1.900068 1.620883 0.009017 13 1 0 3.227637 -0.385775 -0.196825 14 1 0 2.084703 -1.112753 0.982318 15 1 0 1.787170 -1.304090 -0.776563 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9127538 2.4377592 2.1582506 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 170.2582976400 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= 2.88D-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) = -196.534487192 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0107 ********************************************************************** 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 -- -10.18234 -10.18193 -10.17621 -10.17365 -10.17335 Alpha occ. eigenvalues -- -0.79639 -0.74337 -0.67170 -0.61052 -0.52308 Alpha occ. eigenvalues -- -0.46076 -0.44185 -0.42291 -0.40084 -0.37493 Alpha occ. eigenvalues -- -0.36592 -0.34703 -0.34435 -0.32023 -0.23262 Alpha virt. eigenvalues -- 0.02717 0.09814 0.11131 0.12303 0.14173 Alpha virt. eigenvalues -- 0.16882 0.17326 0.18041 0.18780 0.20822 Alpha virt. eigenvalues -- 0.22887 0.24164 0.25614 0.33127 0.39598 Alpha virt. eigenvalues -- 0.48503 0.51173 0.54612 0.56354 0.57183 Alpha virt. eigenvalues -- 0.60623 0.62565 0.63104 0.65404 0.69283 Alpha virt. eigenvalues -- 0.77054 0.78322 0.79243 0.79481 0.84291 Alpha virt. eigenvalues -- 0.84911 0.88989 0.90154 0.90851 0.91537 Alpha virt. eigenvalues -- 0.92635 0.92925 0.95566 0.97357 1.01236 Alpha virt. eigenvalues -- 1.13789 1.18670 1.26543 1.39133 1.39903 Alpha virt. eigenvalues -- 1.48364 1.50707 1.57265 1.67232 1.81448 Alpha virt. eigenvalues -- 1.84110 1.90000 1.90761 1.94584 2.01645 Alpha virt. eigenvalues -- 2.05380 2.07612 2.16012 2.16960 2.22810 Alpha virt. eigenvalues -- 2.25951 2.29010 2.33847 2.37789 2.50924 Alpha virt. eigenvalues -- 2.54874 2.55522 2.63740 2.84310 3.00750 Alpha virt. eigenvalues -- 4.10329 4.19209 4.22917 4.35410 4.54726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115488 0.372672 -0.045990 -0.016113 0.000231 0.000002 2 C 0.372672 4.861616 0.695518 -0.043055 0.003828 -0.000152 3 C -0.045990 0.695518 4.838273 0.390284 -0.033100 0.003566 4 C -0.016113 -0.043055 0.390284 5.000081 0.368145 -0.028171 5 C 0.000231 0.003828 -0.033100 0.368145 5.065006 0.372275 6 H 0.000002 -0.000152 0.003566 -0.028171 0.372275 0.576987 7 H 0.000001 0.000154 -0.003170 -0.035587 0.378319 -0.031080 8 H 0.000007 0.000094 -0.003018 -0.035290 0.378668 -0.030814 9 H 0.001716 -0.007900 -0.037297 0.370883 -0.037856 -0.002569 10 H 0.002959 -0.009351 -0.036407 0.372603 -0.038789 -0.002510 11 H 0.006584 -0.037857 0.367606 -0.067504 -0.004132 0.000119 12 H -0.060309 0.365225 -0.031292 0.006026 -0.000148 0.000003 13 H 0.368512 -0.024031 0.004008 0.000215 -0.000004 -0.000000 14 H 0.367879 -0.032561 -0.007600 0.001522 -0.000010 0.000000 15 H 0.368988 -0.032256 -0.009524 0.003052 -0.000015 0.000003 7 8 9 10 11 12 1 C 0.000001 0.000007 0.001716 0.002959 0.006584 -0.060309 2 C 0.000154 0.000094 -0.007900 -0.009351 -0.037857 0.365225 3 C -0.003170 -0.003018 -0.037297 -0.036407 0.367606 -0.031292 4 C -0.035587 -0.035290 0.370883 0.372603 -0.067504 0.006026 5 C 0.378319 0.378668 -0.037856 -0.038789 -0.004132 -0.000148 6 H -0.031080 -0.030814 -0.002569 -0.002510 0.000119 0.000003 7 H 0.575482 -0.032917 0.005152 -0.004726 0.002398 -0.000005 8 H -0.032917 0.573228 -0.004751 0.005180 0.002278 -0.000006 9 H 0.005152 -0.004751 0.598429 -0.040351 0.003977 -0.000094 10 H -0.004726 0.005180 -0.040351 0.598747 0.003931 -0.000109 11 H 0.002398 0.002278 0.003977 0.003931 0.615135 -0.010301 12 H -0.000005 -0.000006 -0.000094 -0.000109 -0.010301 0.605908 13 H 0.000000 0.000000 0.000015 -0.000042 -0.000153 -0.005432 14 H -0.000006 0.000002 -0.001110 0.003615 -0.000121 0.003170 15 H 0.000005 -0.000012 0.005815 -0.001860 -0.000053 0.003948 13 14 15 1 C 0.368512 0.367879 0.368988 2 C -0.024031 -0.032561 -0.032256 3 C 0.004008 -0.007600 -0.009524 4 C 0.000215 0.001522 0.003052 5 C -0.000004 -0.000010 -0.000015 6 H -0.000000 0.000000 0.000003 7 H 0.000000 -0.000006 0.000005 8 H 0.000000 0.000002 -0.000012 9 H 0.000015 -0.001110 0.005815 10 H -0.000042 0.003615 -0.001860 11 H -0.000153 -0.000121 -0.000053 12 H -0.005432 0.003170 0.003948 13 H 0.569642 -0.030872 -0.028247 14 H -0.030872 0.572259 -0.031823 15 H -0.028247 -0.031823 0.568336 Mulliken charges: 1 1 C -0.482626 2 C -0.111943 3 C -0.091853 4 C -0.287090 5 C -0.452416 6 H 0.142342 7 H 0.145982 8 H 0.147351 9 H 0.145942 10 H 0.147110 11 H 0.118094 12 H 0.123419 13 H 0.146390 14 H 0.155656 15 H 0.153643 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026937 2 C 0.011476 3 C 0.026241 4 C 0.005961 5 C -0.016742 Electronic spatial extent (au): = 611.9577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.2659 Z= 0.0336 Tot= 0.2681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0824 YY= -32.3406 ZZ= -34.0384 XY= 0.0490 XZ= 0.0527 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7380 YY= 0.4799 ZZ= -1.2179 XY= 0.0490 XZ= 0.0527 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7201 YYY= 1.6117 ZZZ= 0.3370 XYY= -0.3140 XXY= 0.9394 XXZ= -0.1012 XZZ= -1.3139 YZZ= -1.8427 YYZ= -0.0233 XYZ= -0.1151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.0619 YYYY= -136.8323 ZZZZ= -55.7178 XXXY= 6.8510 XXXZ= -1.1860 YYYX= 3.1890 YYYZ= 0.3324 ZZZX= 0.8019 ZZZY= -0.3222 XXYY= -128.9334 XXZZ= -118.1574 YYZZ= -32.5704 XXYZ= -0.4613 YYXZ= 0.1151 ZZXY= -2.7040 N-N= 1.702582976400D+02 E-N=-7.942040503143D+02 KE= 1.944446044889D+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 0.000564432 0.000303703 -0.008040634 2 6 -0.000229867 0.000423428 -0.000335795 3 6 0.000097943 0.000125292 0.000143601 4 6 0.000139872 -0.001819773 -0.000019281 5 6 -0.000020320 0.002300690 0.000021052 6 1 -0.000005108 -0.000221744 -0.000007529 7 1 0.000091889 -0.000891808 -0.000484808 8 1 -0.000088967 -0.000885891 0.000472729 9 1 -0.000198828 0.000662786 0.000389899 10 1 0.000282090 0.000603486 -0.000251831 11 1 0.000002645 -0.000020680 -0.000108023 12 1 0.000052896 -0.000114963 -0.000167802 13 1 0.009879394 0.001339918 0.002770384 14 1 -0.003430702 -0.009759284 0.002917025 15 1 -0.007137370 0.007954840 0.002701012 ------------------------------------------------------------------- Cartesian Forces: Max 0.009879394 RMS 0.003060464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010937860 RMS 0.002367415 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 --- 0.00333 0.00602 0.00644 0.01549 0.01569 Eigenvalues --- 0.02917 0.03942 0.05362 0.05440 0.05497 Eigenvalues --- 0.07070 0.07141 0.09497 0.12942 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21896 0.22000 0.22000 Eigenvalues --- 0.29172 0.31109 0.31426 0.31868 0.32049 Eigenvalues --- 0.32558 0.33440 0.33757 0.33865 0.34190 Eigenvalues --- 0.34251 0.34731 0.34892 0.57798 RFO step: Lambda=-1.15763561D-03 EMin= 3.32855714D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01608549 RMS(Int)= 0.00022999 Iteration 2 RMS(Cart)= 0.00027456 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85207 -0.00035 0.00000 -0.00110 -0.00110 2.85096 R2 2.09834 -0.01028 0.00000 -0.03147 -0.03147 2.06687 R3 2.11086 -0.01070 0.00000 -0.03345 -0.03345 2.07742 R4 2.10754 -0.01094 0.00000 -0.03401 -0.03401 2.07354 R5 2.52727 0.00034 0.00000 0.00058 0.00058 2.52785 R6 2.05851 -0.00012 0.00000 -0.00036 -0.00036 2.05816 R7 2.85806 0.00015 0.00000 0.00047 0.00047 2.85853 R8 2.06114 -0.00011 0.00000 -0.00031 -0.00031 2.06083 R9 2.89646 -0.00002 0.00000 -0.00006 -0.00006 2.89640 R10 2.08286 -0.00078 0.00000 -0.00234 -0.00234 2.08052 R11 2.07742 0.00067 0.00000 0.00197 0.00197 2.07939 R12 2.07011 -0.00000 0.00000 -0.00001 -0.00001 2.07011 R13 2.07559 -0.00101 0.00000 -0.00297 -0.00297 2.07262 R14 2.06909 0.00100 0.00000 0.00291 0.00291 2.07200 A1 1.94268 0.00089 0.00000 0.00524 0.00522 1.94790 A2 1.94197 0.00105 0.00000 0.00713 0.00710 1.94906 A3 1.94319 0.00146 0.00000 0.00870 0.00868 1.95186 A4 1.87560 -0.00092 0.00000 -0.00510 -0.00512 1.87048 A5 1.89014 -0.00147 0.00000 -0.01029 -0.01030 1.87984 A6 1.86700 -0.00122 0.00000 -0.00702 -0.00706 1.85994 A7 2.17609 0.00048 0.00000 0.00218 0.00217 2.17826 A8 2.04020 -0.00037 0.00000 -0.00184 -0.00186 2.03834 A9 2.06678 -0.00010 0.00000 -0.00019 -0.00021 2.06657 A10 2.18355 0.00046 0.00000 0.00209 0.00208 2.18563 A11 2.06831 -0.00024 0.00000 -0.00106 -0.00108 2.06723 A12 2.03129 -0.00022 0.00000 -0.00095 -0.00097 2.03032 A13 1.97675 -0.00006 0.00000 -0.00035 -0.00035 1.97640 A14 1.91508 -0.00005 0.00000 -0.00001 -0.00001 1.91507 A15 1.91383 0.00016 0.00000 0.00083 0.00083 1.91466 A16 1.90707 0.00014 0.00000 0.00118 0.00118 1.90826 A17 1.91061 -0.00019 0.00000 -0.00192 -0.00192 1.90869 A18 1.83514 0.00001 0.00000 0.00031 0.00031 1.83545 A19 1.94387 -0.00001 0.00000 -0.00009 -0.00010 1.94377 A20 1.93668 0.00020 0.00000 0.00191 0.00191 1.93859 A21 1.94063 -0.00019 0.00000 -0.00183 -0.00183 1.93880 A22 1.87875 0.00004 0.00000 0.00155 0.00155 1.88029 A23 1.88354 -0.00004 0.00000 -0.00153 -0.00153 1.88201 A24 1.87756 -0.00000 0.00000 0.00001 0.00001 1.87757 D1 2.95524 -0.00038 0.00000 -0.02864 -0.02864 2.92660 D2 -0.20268 -0.00020 0.00000 -0.01781 -0.01782 -0.22050 D3 -1.23647 -0.00025 0.00000 -0.02678 -0.02678 -1.26325 D4 1.88879 -0.00007 0.00000 -0.01595 -0.01596 1.87283 D5 0.84446 -0.00013 0.00000 -0.02512 -0.02511 0.81935 D6 -2.31346 0.00005 0.00000 -0.01430 -0.01429 -2.32775 D7 -0.00003 -0.00011 0.00000 -0.00356 -0.00356 -0.00358 D8 3.13211 0.00006 0.00000 0.00677 0.00678 3.13889 D9 -3.12506 -0.00030 0.00000 -0.01453 -0.01453 -3.13959 D10 0.00708 -0.00012 0.00000 -0.00419 -0.00419 0.00288 D11 -3.13495 0.00005 0.00000 0.01092 0.01092 -3.12403 D12 -0.99885 0.00014 0.00000 0.01220 0.01220 -0.98665 D13 1.00848 0.00022 0.00000 0.01303 0.01303 1.02151 D14 0.01592 -0.00012 0.00000 0.00078 0.00078 0.01670 D15 2.15202 -0.00003 0.00000 0.00206 0.00206 2.15408 D16 -2.12383 0.00005 0.00000 0.00289 0.00289 -2.12094 D17 -3.13777 -0.00013 0.00000 -0.00225 -0.00225 -3.14002 D18 -1.04508 0.00005 0.00000 0.00094 0.00094 -1.04414 D19 1.04397 0.00005 0.00000 0.00101 0.00101 1.04498 D20 1.00487 -0.00012 0.00000 -0.00286 -0.00286 1.00200 D21 3.09756 0.00005 0.00000 0.00032 0.00032 3.09788 D22 -1.09658 0.00006 0.00000 0.00039 0.00039 -1.09619 D23 -0.99623 -0.00011 0.00000 -0.00283 -0.00283 -0.99906 D24 1.09646 0.00007 0.00000 0.00035 0.00035 1.09681 D25 -3.09768 0.00007 0.00000 0.00042 0.00042 -3.09726 Item Value Threshold Converged? Maximum Force 0.010938 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.068125 0.001800 NO RMS Displacement 0.015988 0.001200 NO Predicted change in Energy=-5.830938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002869 -0.000845 -0.000885 2 6 0 0.001185 0.007420 1.507750 3 6 0 1.101598 0.011334 2.268317 4 6 0 2.521937 0.003730 1.747984 5 6 0 3.574149 -0.014000 2.862317 6 1 0 4.589914 -0.017523 2.452161 7 1 0 3.478201 0.866388 3.509342 8 1 0 3.464246 -0.903088 3.494501 9 1 0 2.672270 -0.866696 1.090804 10 1 0 2.686202 0.881537 1.105116 11 1 0 0.983682 0.019893 3.352432 12 1 0 -0.969719 0.015700 2.001186 13 1 0 -0.997477 -0.219749 -0.399765 14 1 0 0.305521 0.970513 -0.413034 15 1 0 0.691228 -0.747501 -0.406755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508664 0.000000 3 C 2.523742 1.337680 0.000000 4 C 3.071353 2.532177 1.512669 0.000000 5 C 4.581829 3.821176 2.543027 1.532710 0.000000 6 H 5.206857 4.684972 3.493275 2.184684 1.095453 7 H 5.019126 4.102905 2.814160 2.181971 1.096782 8 H 5.005263 4.094997 2.814569 2.181877 1.096456 9 H 3.016264 2.841235 2.150461 1.100966 2.163038 10 H 3.038576 2.852283 2.149712 1.100367 2.162912 11 H 3.495490 2.090049 1.090542 2.222778 2.636642 12 H 2.223367 1.089129 2.088476 3.500845 4.624842 13 H 1.093741 2.165074 3.402672 4.129049 5.619900 14 H 1.099321 2.170157 2.956925 3.243018 4.730868 15 H 1.097268 2.170575 2.810737 2.925533 4.419964 6 7 8 9 10 6 H 0.000000 7 H 1.770546 0.000000 8 H 1.771391 1.769594 0.000000 9 H 2.500349 3.082601 2.531069 0.000000 10 H 2.499391 2.531362 3.082110 1.748347 0.000000 11 H 3.717095 2.638901 2.650524 2.958434 2.948124 12 H 5.577992 4.773069 4.768040 3.856358 3.862432 13 H 6.276409 6.040902 5.961479 4.013400 4.128800 14 H 5.248006 5.045965 5.362532 3.352366 2.824949 15 H 4.889378 5.070272 4.788907 2.486245 2.986543 11 12 13 14 15 11 H 0.000000 12 H 2.375218 0.000000 13 H 4.249871 2.412627 0.000000 14 H 3.942374 2.892466 1.764853 0.000000 15 H 3.847845 3.023144 1.769265 1.760790 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 2.157135 -0.587351 -0.004497 2 6 0 1.344006 0.683430 -0.002671 3 6 0 0.007327 0.734584 0.005007 4 6 0 -0.911824 -0.466797 0.008697 5 6 0 -2.397777 -0.091439 -0.007092 6 1 0 -3.034692 -0.982693 -0.002375 7 1 0 -2.661384 0.512177 0.869885 8 1 0 -2.647104 0.494687 -0.899565 9 1 0 -0.688622 -1.108099 -0.857928 10 1 0 -0.702666 -1.091193 0.890281 11 1 0 -0.475035 1.712643 0.008169 12 1 0 1.898386 1.620908 -0.002701 13 1 0 3.209748 -0.391634 -0.228032 14 1 0 2.121141 -1.093773 0.970566 15 1 0 1.787032 -1.307581 -0.744962 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9720740 2.4341785 2.1558294 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 170.3942508933 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= 2.88D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001195 -0.000145 -0.000263 Ang= 0.14 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) = -196.535070720 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.000271365 0.000211829 -0.000072207 2 6 0.000256963 -0.000260109 -0.000009038 3 6 -0.000268062 -0.000414200 -0.000154185 4 6 0.000078952 -0.000096365 -0.000122905 5 6 -0.000011286 0.000232159 0.000029474 6 1 0.000001363 -0.000087392 -0.000005287 7 1 -0.000028714 -0.000081355 -0.000038899 8 1 0.000027883 -0.000082944 0.000045132 9 1 -0.000057939 0.000115382 0.000066384 10 1 0.000094908 0.000091776 0.000055809 11 1 -0.000002133 0.000168213 0.000022242 12 1 -0.000020442 0.000368881 -0.000001168 13 1 -0.000430470 -0.000296489 0.000022317 14 1 -0.000178624 0.000261064 0.000100785 15 1 0.000266236 -0.000130452 0.000061546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430470 RMS 0.000171208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442701 RMS 0.000124742 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= -5.84D-04 DEPred=-5.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 5.0454D-01 2.5752D-01 Trust test= 1.00D+00 RLast= 8.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00598 0.00624 0.01552 0.01575 Eigenvalues --- 0.02917 0.03946 0.05364 0.05443 0.05491 Eigenvalues --- 0.06995 0.07053 0.09491 0.12935 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16191 0.21891 0.21929 0.22000 Eigenvalues --- 0.29172 0.31096 0.31401 0.31886 0.32159 Eigenvalues --- 0.33352 0.33726 0.33807 0.33946 0.34190 Eigenvalues --- 0.34259 0.34734 0.34893 0.57817 RFO step: Lambda=-3.69577025D-05 EMin= 3.32846426D-03 Quartic linear search produced a step of -0.00679. Iteration 1 RMS(Cart)= 0.01276308 RMS(Int)= 0.00014301 Iteration 2 RMS(Cart)= 0.00014959 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85096 -0.00011 0.00001 -0.00040 -0.00039 2.85057 R2 2.06687 0.00044 0.00021 0.00025 0.00046 2.06733 R3 2.07742 0.00014 0.00023 -0.00073 -0.00050 2.07692 R4 2.07354 0.00023 0.00023 -0.00047 -0.00023 2.07330 R5 2.52785 -0.00019 -0.00000 -0.00031 -0.00032 2.52753 R6 2.05816 0.00002 0.00000 0.00005 0.00005 2.05820 R7 2.85853 0.00009 -0.00000 0.00030 0.00030 2.85883 R8 2.06083 0.00002 0.00000 0.00006 0.00006 2.06089 R9 2.89640 0.00001 0.00000 0.00005 0.00005 2.89645 R10 2.08052 -0.00014 0.00002 -0.00049 -0.00048 2.08005 R11 2.07939 0.00005 -0.00001 0.00023 0.00022 2.07961 R12 2.07011 0.00000 0.00000 0.00001 0.00001 2.07012 R13 2.07262 -0.00009 0.00002 -0.00036 -0.00034 2.07228 R14 2.07200 0.00009 -0.00002 0.00036 0.00034 2.07235 A1 1.94790 -0.00023 -0.00004 -0.00150 -0.00153 1.94636 A2 1.94906 -0.00014 -0.00005 -0.00046 -0.00051 1.94855 A3 1.95186 -0.00013 -0.00006 -0.00041 -0.00047 1.95139 A4 1.87048 0.00017 0.00003 0.00069 0.00072 1.87121 A5 1.87984 0.00015 0.00007 0.00032 0.00039 1.88023 A6 1.85994 0.00022 0.00005 0.00156 0.00161 1.86155 A7 2.17826 0.00024 -0.00001 0.00114 0.00113 2.17939 A8 2.03834 -0.00013 0.00001 -0.00067 -0.00065 2.03768 A9 2.06657 -0.00011 0.00000 -0.00049 -0.00049 2.06608 A10 2.18563 0.00022 -0.00001 0.00106 0.00104 2.18667 A11 2.06723 -0.00011 0.00001 -0.00053 -0.00052 2.06671 A12 2.03032 -0.00011 0.00001 -0.00053 -0.00052 2.02980 A13 1.97640 -0.00007 0.00000 -0.00043 -0.00043 1.97597 A14 1.91507 -0.00001 0.00000 -0.00028 -0.00028 1.91479 A15 1.91466 0.00009 -0.00001 0.00077 0.00076 1.91542 A16 1.90826 0.00003 -0.00001 0.00002 0.00001 1.90827 A17 1.90869 -0.00005 0.00001 -0.00047 -0.00045 1.90823 A18 1.83545 0.00002 -0.00000 0.00045 0.00045 1.83590 A19 1.94377 -0.00001 0.00000 -0.00004 -0.00004 1.94373 A20 1.93859 -0.00001 -0.00001 0.00016 0.00014 1.93873 A21 1.93880 0.00002 0.00001 -0.00011 -0.00010 1.93870 A22 1.88029 0.00005 -0.00001 0.00066 0.00065 1.88094 A23 1.88201 -0.00004 0.00001 -0.00064 -0.00063 1.88138 A24 1.87757 -0.00000 -0.00000 -0.00002 -0.00002 1.87755 D1 2.92660 -0.00015 0.00019 -0.02658 -0.02639 2.90021 D2 -0.22050 -0.00021 0.00012 -0.03005 -0.02993 -0.25043 D3 -1.26325 -0.00019 0.00018 -0.02705 -0.02686 -1.29012 D4 1.87283 -0.00025 0.00011 -0.03052 -0.03041 1.84243 D5 0.81935 -0.00010 0.00017 -0.02565 -0.02548 0.79387 D6 -2.32775 -0.00016 0.00010 -0.02912 -0.02903 -2.35678 D7 -0.00358 -0.00001 0.00002 -0.00072 -0.00069 -0.00427 D8 3.13889 -0.00006 -0.00005 -0.00348 -0.00352 3.13537 D9 -3.13959 0.00005 0.00010 0.00281 0.00290 -3.13668 D10 0.00288 0.00000 0.00003 0.00005 0.00008 0.00296 D11 -3.12403 0.00002 -0.00007 0.00858 0.00850 -3.11553 D12 -0.98665 0.00001 -0.00008 0.00810 0.00801 -0.97863 D13 1.02151 0.00007 -0.00009 0.00892 0.00883 1.03035 D14 0.01670 0.00007 -0.00001 0.01129 0.01128 0.02798 D15 2.15408 0.00006 -0.00001 0.01080 0.01079 2.16487 D16 -2.12094 0.00012 -0.00002 0.01163 0.01161 -2.10933 D17 -3.14002 -0.00006 0.00002 -0.00213 -0.00212 3.14105 D18 -1.04414 -0.00001 -0.00001 -0.00122 -0.00123 -1.04537 D19 1.04498 -0.00001 -0.00001 -0.00121 -0.00122 1.04376 D20 1.00200 -0.00002 0.00002 -0.00149 -0.00147 1.00053 D21 3.09788 0.00003 -0.00000 -0.00058 -0.00058 3.09730 D22 -1.09619 0.00003 -0.00000 -0.00057 -0.00057 -1.09676 D23 -0.99906 -0.00003 0.00002 -0.00178 -0.00176 -1.00083 D24 1.09681 0.00002 -0.00000 -0.00087 -0.00088 1.09594 D25 -3.09726 0.00002 -0.00000 -0.00086 -0.00087 -3.09812 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.055816 0.001800 NO RMS Displacement 0.012763 0.001200 NO Predicted change in Energy=-1.841781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004055 -0.002821 -0.001695 2 6 0 0.002051 0.010420 1.506692 3 6 0 1.102503 0.016765 2.266890 4 6 0 2.523409 0.006504 1.747693 5 6 0 3.574123 -0.019361 2.863315 6 1 0 4.590365 -0.026792 2.454382 7 1 0 3.481240 0.859116 3.513076 8 1 0 3.459516 -0.910216 3.492488 9 1 0 2.671198 -0.861877 1.087662 10 1 0 2.692102 0.886411 1.108656 11 1 0 0.984280 0.032290 3.350925 12 1 0 -0.968501 0.023850 2.000763 13 1 0 -0.993973 -0.249285 -0.396818 14 1 0 0.277578 0.975078 -0.416812 15 1 0 0.708233 -0.732967 -0.405747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508458 0.000000 3 C 2.524150 1.337512 0.000000 4 C 3.073845 2.532853 1.512826 0.000000 5 C 4.583875 3.821127 2.542819 1.532736 0.000000 6 H 5.209759 4.685310 3.493169 2.184680 1.095458 7 H 5.024325 4.104951 2.814414 2.181964 1.096604 8 H 5.002900 4.092069 2.813698 2.181967 1.096638 9 H 3.013578 2.839161 2.150208 1.100713 2.162880 10 H 3.048422 2.856951 2.150491 1.100482 2.162686 11 H 3.495441 2.089605 1.090574 2.222597 2.635853 12 H 2.222771 1.089154 2.088045 3.501111 4.623991 13 H 1.093985 2.163991 3.400196 4.127509 5.616834 14 H 1.099057 2.169412 2.966668 3.266033 4.755560 15 H 1.097144 2.169963 2.803664 2.911870 4.405601 6 7 8 9 10 6 H 0.000000 7 H 1.770826 0.000000 8 H 1.771135 1.769585 0.000000 9 H 2.499699 3.082308 2.531199 0.000000 10 H 2.499664 2.530755 3.082117 1.748539 0.000000 11 H 3.716333 2.635289 2.652387 2.961011 2.945157 12 H 5.577573 4.773359 4.764983 3.855603 3.865214 13 H 6.274048 6.045111 5.949546 4.001553 4.140460 14 H 5.277085 5.071580 5.381606 3.371537 2.857419 15 H 4.873394 5.057813 4.774642 2.469842 2.975154 11 12 13 14 15 11 H 0.000000 12 H 2.374102 0.000000 13 H 4.247158 2.413223 0.000000 14 H 3.947673 2.881357 1.765307 0.000000 15 H 3.843749 3.029108 1.769614 1.761535 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 2.158708 -0.586629 -0.006193 2 6 0 1.343762 0.682743 -0.003969 3 6 0 0.007254 0.733374 0.006948 4 6 0 -0.912765 -0.467528 0.013607 5 6 0 -2.398260 -0.090713 -0.010753 6 1 0 -3.036078 -0.981327 -0.005807 7 1 0 -2.665380 0.517090 0.862036 8 1 0 -2.642796 0.491663 -0.907222 9 1 0 -0.686414 -1.113357 -0.848506 10 1 0 -0.708605 -1.087383 0.899699 11 1 0 -0.474962 1.711524 0.013424 12 1 0 1.897346 1.620720 -0.003120 13 1 0 3.205035 -0.391290 -0.258872 14 1 0 2.147742 -1.077118 0.977283 15 1 0 1.771921 -1.318008 -0.726751 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9880442 2.4322438 2.1547863 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 170.3835225479 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= 2.89D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001448 -0.000183 -0.000050 Ang= 0.17 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) = -196.535108676 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000080984 -0.000189208 0.000131363 2 6 0.000142698 -0.000104844 -0.000019395 3 6 -0.000079447 -0.000243868 -0.000042242 4 6 0.000053919 -0.000064043 -0.000048515 5 6 -0.000001241 -0.000071728 0.000027413 6 1 0.000001718 -0.000007158 -0.000000949 7 1 -0.000008178 0.000013643 0.000007571 8 1 0.000007858 0.000012475 -0.000004037 9 1 -0.000001139 0.000054308 -0.000030698 10 1 0.000028017 0.000028594 0.000103421 11 1 0.000008741 0.000111787 0.000014098 12 1 -0.000039760 0.000333547 -0.000006295 13 1 -0.000288435 -0.000224568 -0.000067581 14 1 -0.000190082 0.000374320 -0.000043313 15 1 0.000284347 -0.000023257 -0.000020841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374320 RMS 0.000126029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336033 RMS 0.000107583 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= -3.80D-05 DEPred=-1.84D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D-01 2.1989D-01 Trust test= 2.06D+00 RLast= 7.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- -0.00649 0.00174 0.00365 0.00635 0.01559 Eigenvalues --- 0.02913 0.03725 0.04851 0.05372 0.05490 Eigenvalues --- 0.06341 0.07036 0.09407 0.11068 0.13649 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.21542 0.21893 0.21997 Eigenvalues --- 0.29129 0.29273 0.31117 0.31599 0.32142 Eigenvalues --- 0.32681 0.33196 0.33645 0.33814 0.34164 Eigenvalues --- 0.34190 0.34730 0.34887 0.56168 Use linear search instead of GDIIS. RFO step: Lambda=-6.50680599D-03 EMin=-6.49122832D-03 I= 1 Eig= -6.49D-03 Dot1= -1.91D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.91D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.57D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11857759 RMS(Int)= 0.01108807 Iteration 2 RMS(Cart)= 0.01434963 RMS(Int)= 0.00149677 Iteration 3 RMS(Cart)= 0.00018261 RMS(Int)= 0.00148705 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00148705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85057 0.00000 0.00000 0.02435 0.02435 2.87492 R2 2.06733 0.00034 0.00000 -0.02522 -0.02522 2.04211 R3 2.07692 0.00030 0.00000 0.03004 0.03004 2.10696 R4 2.07330 0.00021 0.00000 -0.00947 -0.00947 2.06383 R5 2.52753 0.00002 0.00000 0.02570 0.02570 2.55323 R6 2.05820 0.00004 0.00000 0.00321 0.00321 2.06142 R7 2.85883 0.00006 0.00000 -0.00634 -0.00634 2.85248 R8 2.06089 0.00001 0.00000 -0.00175 -0.00175 2.05914 R9 2.89645 0.00002 0.00000 0.00191 0.00191 2.89836 R10 2.08005 -0.00002 0.00000 0.02269 0.02269 2.10274 R11 2.07961 -0.00003 0.00000 -0.01742 -0.01742 2.06219 R12 2.07012 0.00000 0.00000 -0.00030 -0.00030 2.06982 R13 2.07228 0.00002 0.00000 0.02000 0.02000 2.09228 R14 2.07235 -0.00001 0.00000 -0.02014 -0.02014 2.05220 A1 1.94636 -0.00007 0.00000 0.07570 0.07344 2.01981 A2 1.94855 -0.00009 0.00000 0.00680 0.00707 1.95562 A3 1.95139 -0.00003 0.00000 0.04947 0.04717 1.99856 A4 1.87121 0.00002 0.00000 -0.07473 -0.07448 1.79672 A5 1.88023 0.00007 0.00000 -0.00864 -0.01244 1.86779 A6 1.86155 0.00011 0.00000 -0.05951 -0.05928 1.80227 A7 2.17939 0.00024 0.00000 0.00400 -0.00009 2.17929 A8 2.03768 -0.00015 0.00000 -0.00729 -0.01137 2.02632 A9 2.06608 -0.00010 0.00000 0.00459 0.00040 2.06648 A10 2.18667 0.00021 0.00000 -0.00005 -0.00422 2.18245 A11 2.06671 -0.00010 0.00000 0.00457 0.00031 2.06702 A12 2.02980 -0.00012 0.00000 -0.00424 -0.00840 2.02140 A13 1.97597 -0.00005 0.00000 0.00719 0.00693 1.98290 A14 1.91479 0.00004 0.00000 0.03710 0.03705 1.95184 A15 1.91542 0.00002 0.00000 -0.04424 -0.04403 1.87139 A16 1.90827 -0.00000 0.00000 -0.00348 -0.00395 1.90431 A17 1.90823 -0.00000 0.00000 0.01460 0.01451 1.92275 A18 1.83590 0.00001 0.00000 -0.01255 -0.01220 1.82371 A19 1.94373 -0.00000 0.00000 0.00245 0.00221 1.94594 A20 1.93873 -0.00001 0.00000 -0.00863 -0.00872 1.93002 A21 1.93870 0.00001 0.00000 0.00612 0.00600 1.94470 A22 1.88094 0.00001 0.00000 -0.03446 -0.03466 1.84628 A23 1.88138 -0.00001 0.00000 0.03372 0.03347 1.91485 A24 1.87755 -0.00000 0.00000 0.00079 0.00082 1.87837 D1 2.90021 -0.00016 0.00000 -0.18553 -0.18379 2.71643 D2 -0.25043 -0.00017 0.00000 -0.01313 -0.01203 -0.26246 D3 -1.29012 -0.00024 0.00000 -0.22430 -0.22398 -1.51410 D4 1.84243 -0.00025 0.00000 -0.05190 -0.05223 1.79020 D5 0.79387 -0.00019 0.00000 -0.26181 -0.26291 0.53096 D6 -2.35678 -0.00020 0.00000 -0.08940 -0.09115 -2.44793 D7 -0.00427 -0.00001 0.00000 0.00592 0.00601 0.00173 D8 3.13537 -0.00000 0.00000 0.18312 0.18344 -2.96438 D9 -3.13668 -0.00000 0.00000 -0.16900 -0.16932 2.97719 D10 0.00296 0.00000 0.00000 0.00820 0.00811 0.01107 D11 -3.11553 0.00007 0.00000 0.16167 0.16125 -2.95428 D12 -0.97863 0.00006 0.00000 0.18948 0.18955 -0.78909 D13 1.03035 0.00010 0.00000 0.17036 0.16987 1.20022 D14 0.02798 0.00007 0.00000 -0.01219 -0.01205 0.01593 D15 2.16487 0.00005 0.00000 0.01562 0.01625 2.18112 D16 -2.10933 0.00009 0.00000 -0.00349 -0.00342 -2.11275 D17 3.14105 0.00001 0.00000 0.08602 0.08604 -3.05609 D18 -1.04537 0.00001 0.00000 0.03816 0.03823 -1.00714 D19 1.04376 0.00001 0.00000 0.03750 0.03743 1.08118 D20 1.00053 -0.00000 0.00000 0.03578 0.03582 1.03636 D21 3.09730 -0.00000 0.00000 -0.01208 -0.01199 3.08531 D22 -1.09676 -0.00000 0.00000 -0.01275 -0.01279 -1.10955 D23 -1.00083 -0.00001 0.00000 0.04467 0.04465 -0.95617 D24 1.09594 -0.00001 0.00000 -0.00319 -0.00316 1.09278 D25 -3.09812 -0.00001 0.00000 -0.00386 -0.00396 -3.10208 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.445325 0.001800 NO RMS Displacement 0.124567 0.001200 NO Predicted change in Energy=-1.382650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014522 -0.060508 0.008443 2 6 0 -0.002487 0.117099 1.519334 3 6 0 1.111619 0.171116 2.281796 4 6 0 2.524439 0.066487 1.760751 5 6 0 3.575584 -0.101362 2.864969 6 1 0 4.591982 -0.087049 2.457033 7 1 0 3.526394 0.742013 3.580621 8 1 0 3.418843 -1.018019 3.425793 9 1 0 2.633877 -0.760918 1.024835 10 1 0 2.724517 0.971910 1.185392 11 1 0 1.001251 0.132114 3.365138 12 1 0 -0.969916 0.047127 2.018482 13 1 0 -0.917414 -0.484941 -0.406795 14 1 0 0.073612 0.912861 -0.528128 15 1 0 0.822291 -0.640816 -0.386193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521342 0.000000 3 C 2.547543 1.351110 0.000000 4 C 3.087561 2.538937 1.509469 0.000000 5 C 4.588057 3.828976 2.546657 1.533746 0.000000 6 H 5.216912 4.693624 3.494322 2.187033 1.095299 7 H 5.093386 4.134299 2.800716 2.184531 1.107186 8 H 4.937924 4.077815 2.836557 2.179099 1.085979 9 H 2.921925 2.822386 2.183096 1.112720 2.169773 10 H 3.154906 2.877286 2.108272 1.091266 2.167304 11 H 3.512307 2.101121 1.089648 2.213248 2.632844 12 H 2.228143 1.090854 2.101783 3.503900 4.626030 13 H 1.080639 2.215743 3.431604 4.104715 5.571230 14 H 1.114955 2.197983 3.085987 3.458594 4.980518 15 H 1.092131 2.210369 2.803767 2.829657 4.294379 6 7 8 9 10 6 H 0.000000 7 H 1.756494 0.000000 8 H 1.783663 1.770099 0.000000 9 H 2.517829 3.096358 2.539068 0.000000 10 H 2.495173 2.536332 3.075923 1.742609 0.000000 11 H 3.710260 2.606675 2.677916 2.989982 2.902791 12 H 5.580774 4.810399 4.730355 3.824604 3.898473 13 H 6.222000 6.095272 5.811715 3.838932 4.233337 14 H 5.506966 5.369610 5.527418 3.430479 3.157046 15 H 4.754068 4.995999 4.627700 2.299407 2.947751 11 12 13 14 15 11 H 0.000000 12 H 2.388766 0.000000 13 H 4.276625 2.483510 0.000000 14 H 4.077695 2.885076 1.717762 0.000000 15 H 3.834311 3.076969 1.746796 1.730485 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 2.165014 -0.582505 -0.057076 2 6 0 1.343894 0.696254 0.013773 3 6 0 -0.004729 0.745502 0.079249 4 6 0 -0.916268 -0.457555 0.094975 5 6 0 -2.398313 -0.107809 -0.088318 6 1 0 -3.035236 -0.992925 0.014539 7 1 0 -2.732163 0.596489 0.698047 8 1 0 -2.578656 0.363506 -1.049925 9 1 0 -0.622104 -1.209649 -0.670511 10 1 0 -0.764757 -0.965288 1.048973 11 1 0 -0.495135 1.710898 -0.042597 12 1 0 1.889816 1.626705 -0.148068 13 1 0 3.144478 -0.486898 -0.503498 14 1 0 2.390787 -0.991572 0.955255 15 1 0 1.665378 -1.414588 -0.557827 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6962210 2.4195986 2.1433380 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 169.8236428004 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= 3.06D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999769 0.021437 -0.000800 -0.001489 Ang= 2.46 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) = -196.530922523 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0107 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 0.008962756 0.024133536 -0.005555589 2 6 0.008488082 -0.013259183 -0.001309176 3 6 -0.012270203 -0.015714325 -0.008968644 4 6 0.001733889 -0.001534238 -0.003954944 5 6 -0.000165969 0.016310198 0.000857253 6 1 -0.000219490 -0.003790133 -0.000700601 7 1 -0.001269597 -0.005090249 -0.002899610 8 1 0.000581540 -0.005950529 0.002529780 9 1 -0.003947458 0.004396400 0.005847974 10 1 0.005852917 0.004617625 -0.002717523 11 1 -0.001375161 0.005768839 0.000557890 12 1 0.000816189 0.005600332 -0.000542892 13 1 -0.010511790 -0.007419546 0.004955137 14 1 -0.000111116 -0.003560341 0.007131361 15 1 0.003435411 -0.004508386 0.004769583 ------------------------------------------------------------------- Cartesian Forces: Max 0.024133536 RMS 0.007165186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014507359 RMS 0.004321077 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00345 0.00606 0.01606 0.02041 Eigenvalues --- 0.02914 0.03915 0.05219 0.05333 0.05559 Eigenvalues --- 0.06042 0.06859 0.09592 0.13090 0.15357 Eigenvalues --- 0.15879 0.15902 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16325 0.21612 0.21876 0.22073 Eigenvalues --- 0.29176 0.30988 0.31258 0.32118 0.32440 Eigenvalues --- 0.33353 0.33721 0.33867 0.34181 0.34193 Eigenvalues --- 0.34730 0.34904 0.42690 0.58874 RFO step: Lambda=-1.54450063D-04 EMin= 1.46492350D-03 Quartic linear search produced a step of -0.97847. Iteration 1 RMS(Cart)= 0.08251850 RMS(Int)= 0.00404892 Iteration 2 RMS(Cart)= 0.00695211 RMS(Int)= 0.00012672 Iteration 3 RMS(Cart)= 0.00001543 RMS(Int)= 0.00012620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87492 -0.01225 -0.02382 0.00049 -0.02333 2.85159 R2 2.04211 0.00979 0.02468 -0.00537 0.01931 2.06142 R3 2.10696 -0.00655 -0.02940 -0.00378 -0.03317 2.07378 R4 2.06383 0.00330 0.00927 -0.00723 0.00203 2.06586 R5 2.55323 -0.01451 -0.02514 0.00157 -0.02357 2.52966 R6 2.06142 -0.00133 -0.00314 0.00051 -0.00263 2.05879 R7 2.85248 0.00214 0.00621 0.00073 0.00693 2.85942 R8 2.05914 0.00049 0.00171 0.00002 0.00173 2.06087 R9 2.89836 -0.00105 -0.00187 0.00039 -0.00148 2.89688 R10 2.10274 -0.00753 -0.02220 0.00001 -0.02219 2.08055 R11 2.06219 0.00634 0.01704 -0.00063 0.01641 2.07860 R12 2.06982 0.00001 0.00029 0.00001 0.00030 2.07012 R13 2.09228 -0.00570 -0.01957 0.00032 -0.01925 2.07303 R14 2.05220 0.00624 0.01971 -0.00029 0.01942 2.07163 A1 2.01981 -0.01024 -0.07186 0.00092 -0.07081 1.94900 A2 1.95562 -0.00172 -0.00692 0.00104 -0.00588 1.94974 A3 1.99856 -0.00535 -0.04615 0.00342 -0.04256 1.95599 A4 1.79672 0.00791 0.07288 -0.00469 0.06816 1.86488 A5 1.86779 0.00659 0.01217 -0.00231 0.01014 1.87793 A6 1.80227 0.00595 0.05800 0.00075 0.05878 1.86105 A7 2.17929 0.00083 0.00009 0.00594 0.00561 2.18490 A8 2.02632 0.00034 0.01112 -0.00386 0.00683 2.03315 A9 2.06648 -0.00063 -0.00039 -0.00063 -0.00145 2.06503 A10 2.18245 0.00280 0.00413 0.00511 0.00897 2.19142 A11 2.06702 -0.00260 -0.00030 -0.00119 -0.00177 2.06525 A12 2.02140 0.00042 0.00822 -0.00284 0.00511 2.02651 A13 1.98290 -0.00132 -0.00678 -0.00142 -0.00818 1.97471 A14 1.95184 -0.00313 -0.03625 0.00199 -0.03430 1.91754 A15 1.87139 0.00496 0.04308 -0.00021 0.04286 1.91425 A16 1.90431 0.00248 0.00387 -0.00087 0.00300 1.90731 A17 1.92275 -0.00329 -0.01420 -0.00041 -0.01457 1.90817 A18 1.82371 0.00038 0.01193 0.00113 0.01303 1.83674 A19 1.94594 -0.00046 -0.00216 -0.00024 -0.00240 1.94354 A20 1.93002 0.00003 0.00853 0.00033 0.00886 1.93888 A21 1.94470 0.00032 -0.00587 -0.00036 -0.00623 1.93847 A22 1.84628 0.00195 0.03392 -0.00008 0.03385 1.88012 A23 1.91485 -0.00162 -0.03275 0.00015 -0.03261 1.88224 A24 1.87837 -0.00015 -0.00080 0.00023 -0.00057 1.87780 D1 2.71643 -0.00041 0.17983 -0.10948 0.07017 2.78660 D2 -0.26246 -0.00428 0.01177 -0.11988 -0.10818 -0.37064 D3 -1.51410 0.00145 0.21916 -0.11421 0.10492 -1.40918 D4 1.79020 -0.00243 0.05110 -0.12461 -0.07344 1.71676 D5 0.53096 0.00424 0.25724 -0.11012 0.14717 0.67813 D6 -2.44793 0.00037 0.08919 -0.12052 -0.03118 -2.47911 D7 0.00173 0.00006 -0.00588 -0.00295 -0.00886 -0.00713 D8 -2.96438 -0.00431 -0.17949 -0.01029 -0.18988 3.12892 D9 2.97719 0.00410 0.16567 0.00741 0.17319 -3.13281 D10 0.01107 -0.00026 -0.00794 0.00007 -0.00783 0.00324 D11 -2.95428 -0.00235 -0.15777 0.03229 -0.12548 -3.07976 D12 -0.78909 -0.00255 -0.18546 0.03160 -0.15386 -0.94295 D13 1.20022 -0.00086 -0.16622 0.03386 -0.13230 1.06792 D14 0.01593 0.00164 0.01179 0.03958 0.05134 0.06727 D15 2.18112 0.00144 -0.01590 0.03890 0.02295 2.20407 D16 -2.11275 0.00313 0.00335 0.04116 0.04452 -2.06823 D17 -3.05609 -0.00362 -0.08419 -0.01152 -0.09570 3.13139 D18 -1.00714 -0.00146 -0.03741 -0.01155 -0.04895 -1.05609 D19 1.08118 -0.00141 -0.03662 -0.01127 -0.04789 1.03329 D20 1.03636 -0.00047 -0.03505 -0.01240 -0.04746 0.98890 D21 3.08531 0.00169 0.01173 -0.01244 -0.00072 3.08460 D22 -1.10955 0.00174 0.01251 -0.01216 0.00035 -1.10921 D23 -0.95617 -0.00051 -0.04369 -0.01305 -0.05673 -1.01290 D24 1.09278 0.00165 0.00309 -0.01308 -0.00999 1.08280 D25 -3.10208 0.00169 0.00387 -0.01280 -0.00892 -3.11101 Item Value Threshold Converged? Maximum Force 0.014507 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 0.246389 0.001800 NO RMS Displacement 0.082028 0.001200 NO Predicted change in Energy=-6.215579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011200 -0.011052 -0.005139 2 6 0 0.005117 0.024727 1.503344 3 6 0 1.107446 0.040733 2.262662 4 6 0 2.530421 0.017148 1.748684 5 6 0 3.574823 -0.042955 2.869216 6 1 0 4.592617 -0.069191 2.464939 7 1 0 3.499116 0.831894 3.526726 8 1 0 3.436525 -0.936365 3.489275 9 1 0 2.670573 -0.842004 1.074616 10 1 0 2.714380 0.905553 1.126765 11 1 0 0.989051 0.078835 3.346110 12 1 0 -0.964497 0.053540 1.999275 13 1 0 -0.966703 -0.370885 -0.389205 14 1 0 0.150304 0.984953 -0.436620 15 1 0 0.772094 -0.657818 -0.409176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508995 0.000000 3 C 2.529223 1.338637 0.000000 4 C 3.088127 2.537205 1.513138 0.000000 5 C 4.595922 3.822694 2.542216 1.532964 0.000000 6 H 5.224920 4.688138 3.492766 2.184748 1.095459 7 H 5.050440 4.117477 2.818488 2.182570 1.097001 8 H 4.995392 4.079483 2.807830 2.181712 1.096257 9 H 3.008032 2.835434 2.152683 1.100979 2.162577 10 H 3.090333 2.873633 2.149514 1.099948 2.162444 11 H 3.498492 2.089698 1.090564 2.220675 2.632200 12 H 2.220500 1.089463 2.088656 3.504080 4.622936 13 H 1.090858 2.163951 3.391743 4.117161 5.599134 14 H 1.097400 2.169464 3.015592 3.373005 4.869547 15 H 1.093208 2.170680 2.781932 2.864202 4.356741 6 7 8 9 10 6 H 0.000000 7 H 1.770618 0.000000 8 H 1.771384 1.769763 0.000000 9 H 2.494893 3.082412 2.534989 0.000000 10 H 2.503718 2.526073 3.081494 1.748884 0.000000 11 H 3.712689 2.626812 2.653537 2.972398 2.930139 12 H 5.577940 4.781504 4.750685 3.856258 3.875737 13 H 6.256452 6.060093 5.894980 3.948987 4.180649 14 H 5.409659 5.190962 5.468398 3.460255 3.004158 15 H 4.816991 5.014699 4.730190 2.416564 2.928432 11 12 13 14 15 11 H 0.000000 12 H 2.372963 0.000000 13 H 4.240259 2.425897 0.000000 14 H 3.979145 2.836177 1.757342 0.000000 15 H 3.833001 3.053263 1.762426 1.756722 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 2.167887 -0.582210 -0.014243 2 6 0 1.342750 0.681190 -0.008120 3 6 0 0.005184 0.728802 0.016352 4 6 0 -0.917836 -0.470085 0.033420 5 6 0 -2.401487 -0.089092 -0.026604 6 1 0 -3.042032 -0.977754 -0.023030 7 1 0 -2.685040 0.530406 0.833182 8 1 0 -2.625091 0.482528 -0.934917 9 1 0 -0.679577 -1.137744 -0.808969 10 1 0 -0.731755 -1.067965 0.937743 11 1 0 -0.477698 1.706533 0.030367 12 1 0 1.893390 1.621255 -0.009910 13 1 0 3.177271 -0.402268 -0.386717 14 1 0 2.271218 -1.004498 0.993369 15 1 0 1.720319 -1.362121 -0.635953 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0457903 2.4204433 2.1472704 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 170.2720994651 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= 2.90D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.006093 -0.000811 -0.000460 Ang= 0.71 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999875 -0.015799 0.000031 0.000999 Ang= -1.81 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.535274158 A.U. after 10 cycles NFock= 10 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 0.000630264 0.000613907 0.001803807 2 6 0.000884487 -0.000013149 -0.000191599 3 6 -0.000990484 -0.000418212 -0.000864225 4 6 0.000093490 -0.000444010 -0.000184181 5 6 -0.000038815 0.000393464 -0.000025843 6 1 0.000000962 -0.000033121 -0.000001845 7 1 -0.000068080 -0.000210446 -0.000080823 8 1 0.000052646 -0.000190039 0.000097094 9 1 -0.000227598 0.000318101 0.000179412 10 1 0.000292964 0.000226255 -0.000017541 11 1 -0.000161833 0.000104380 0.000026139 12 1 0.000077248 0.000399214 0.000001660 13 1 -0.002592244 -0.001171562 -0.000300098 14 1 -0.000048852 0.001698168 -0.000085635 15 1 0.002095846 -0.001272950 -0.000356321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592244 RMS 0.000745251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002762803 RMS 0.000594422 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 Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.65D-04 DEPred=-6.22D-05 R= 2.66D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2962D-01 Trust test= 2.66D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.77766 0.00012 0.00356 0.00607 0.01562 Eigenvalues --- 0.02212 0.02924 0.04006 0.05277 0.05389 Eigenvalues --- 0.05491 0.06740 0.07017 0.09471 0.13080 Eigenvalues --- 0.15692 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16014 0.16095 0.16914 0.21592 0.21901 Eigenvalues --- 0.22052 0.29176 0.30993 0.31234 0.32198 Eigenvalues --- 0.32286 0.33317 0.33726 0.33860 0.34187 Eigenvalues --- 0.34197 0.34731 0.34901 0.54994 RFO step: Lambda=-7.77689342D-01 EMin=-7.77661493D-01 I= 1 Eig= -7.78D-01 Dot1= 2.79D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.79D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.11D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10120907 RMS(Int)= 0.02161590 Iteration 2 RMS(Cart)= 0.02129439 RMS(Int)= 0.00115972 Iteration 3 RMS(Cart)= 0.00020510 RMS(Int)= 0.00115257 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00115257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85159 -0.00106 0.00000 -0.16364 -0.16364 2.68795 R2 2.06142 0.00276 0.00000 0.34146 0.34146 2.40288 R3 2.07378 0.00157 0.00000 0.18328 0.18328 2.25707 R4 2.06586 0.00239 0.00000 0.31101 0.31101 2.37687 R5 2.52966 -0.00136 0.00000 -0.16314 -0.16314 2.36652 R6 2.05879 -0.00006 0.00000 -0.01285 -0.01285 2.04593 R7 2.85942 0.00011 0.00000 0.00446 0.00446 2.86388 R8 2.06087 0.00005 0.00000 0.00344 0.00344 2.06431 R9 2.89688 -0.00004 0.00000 -0.00886 -0.00886 2.88802 R10 2.08055 -0.00039 0.00000 -0.04634 -0.04634 2.03420 R11 2.07860 0.00024 0.00000 0.03251 0.03251 2.11111 R12 2.07012 0.00000 0.00000 -0.00003 -0.00003 2.07009 R13 2.07303 -0.00021 0.00000 -0.02789 -0.02789 2.04514 R14 2.07163 0.00020 0.00000 0.02393 0.02393 2.09555 A1 1.94900 -0.00075 0.00000 -0.10347 -0.10723 1.84176 A2 1.94974 -0.00054 0.00000 -0.07883 -0.08236 1.86739 A3 1.95599 -0.00048 0.00000 -0.06495 -0.06795 1.88804 A4 1.86488 0.00062 0.00000 0.09114 0.08630 1.95117 A5 1.87793 0.00072 0.00000 0.10193 0.09844 1.97637 A6 1.86105 0.00059 0.00000 0.07455 0.07137 1.93242 A7 2.18490 0.00009 0.00000 -0.02704 -0.02710 2.15780 A8 2.03315 -0.00000 0.00000 0.02137 0.02130 2.05445 A9 2.06503 -0.00009 0.00000 0.00595 0.00589 2.07092 A10 2.19142 0.00023 0.00000 0.00073 0.00069 2.19211 A11 2.06525 -0.00028 0.00000 -0.03046 -0.03050 2.03475 A12 2.02651 0.00005 0.00000 0.02981 0.02976 2.05627 A13 1.97471 -0.00009 0.00000 -0.00506 -0.00506 1.96965 A14 1.91754 -0.00009 0.00000 -0.01790 -0.01784 1.89970 A15 1.91425 0.00020 0.00000 0.02453 0.02456 1.93881 A16 1.90731 0.00012 0.00000 0.01662 0.01661 1.92392 A17 1.90817 -0.00014 0.00000 -0.01788 -0.01783 1.89034 A18 1.83674 0.00001 0.00000 0.00002 0.00015 1.83689 A19 1.94354 -0.00000 0.00000 0.00019 0.00019 1.94373 A20 1.93888 -0.00003 0.00000 -0.00152 -0.00151 1.93737 A21 1.93847 0.00005 0.00000 0.00469 0.00469 1.94316 A22 1.88012 0.00005 0.00000 0.00401 0.00401 1.88413 A23 1.88224 -0.00005 0.00000 -0.00460 -0.00460 1.87764 A24 1.87780 -0.00002 0.00000 -0.00299 -0.00298 1.87482 D1 2.78660 -0.00025 0.00000 -0.01818 -0.01883 2.76777 D2 -0.37064 -0.00020 0.00000 0.00404 0.00345 -0.36719 D3 -1.40918 -0.00035 0.00000 -0.02657 -0.02585 -1.43503 D4 1.71676 -0.00029 0.00000 -0.00435 -0.00356 1.71320 D5 0.67813 -0.00030 0.00000 -0.03043 -0.03060 0.64753 D6 -2.47911 -0.00025 0.00000 -0.00821 -0.00831 -2.48742 D7 -0.00713 0.00004 0.00000 0.00956 0.00968 0.00255 D8 3.12892 0.00009 0.00000 0.02727 0.02705 -3.12721 D9 -3.13281 -0.00002 0.00000 -0.01314 -0.01293 3.13745 D10 0.00324 0.00003 0.00000 0.00456 0.00445 0.00769 D11 -3.07976 0.00011 0.00000 0.01243 0.01250 -3.06726 D12 -0.94295 0.00014 0.00000 0.01721 0.01738 -0.92557 D13 1.06792 0.00020 0.00000 0.02104 0.02113 1.08905 D14 0.06727 0.00006 0.00000 -0.00475 -0.00490 0.06237 D15 2.20407 0.00009 0.00000 0.00003 -0.00002 2.20406 D16 -2.06823 0.00016 0.00000 0.00386 0.00373 -2.06450 D17 3.13139 -0.00006 0.00000 -0.00596 -0.00598 3.12541 D18 -1.05609 -0.00002 0.00000 -0.00177 -0.00180 -1.05789 D19 1.03329 -0.00003 0.00000 -0.00343 -0.00346 1.02983 D20 0.98890 0.00004 0.00000 0.00841 0.00841 0.99731 D21 3.08460 0.00008 0.00000 0.01260 0.01260 3.09719 D22 -1.10921 0.00007 0.00000 0.01094 0.01094 -1.09827 D23 -1.01290 0.00004 0.00000 0.00907 0.00910 -1.00381 D24 1.08280 0.00008 0.00000 0.01326 0.01328 1.09608 D25 -3.11101 0.00007 0.00000 0.01160 0.01162 -3.09938 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.477445 0.001800 NO RMS Displacement 0.111636 0.001200 NO Predicted change in Energy=-1.426765D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070058 -0.008206 0.071711 2 6 0 0.041244 0.039724 1.493012 3 6 0 1.069621 0.054919 2.207496 4 6 0 2.497209 0.028835 1.699515 5 6 0 3.526828 -0.047649 2.826308 6 1 0 4.548273 -0.081647 2.431982 7 1 0 3.450265 0.810967 3.480649 8 1 0 3.377607 -0.953449 3.448368 9 1 0 2.613400 -0.807365 1.031666 10 1 0 2.720286 0.932000 1.081003 11 1 0 0.913553 0.078458 3.288417 12 1 0 -0.927237 0.057848 1.976613 13 1 0 -1.067130 -0.457860 -0.276792 14 1 0 0.241346 1.109871 -0.311863 15 1 0 1.024748 -0.749332 -0.276613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422401 0.000000 3 C 2.358960 1.252309 0.000000 4 C 2.922701 2.464656 1.515498 0.000000 5 C 4.420252 3.732910 2.536004 1.528276 0.000000 6 H 5.062675 4.605399 3.488562 2.180728 1.095444 7 H 4.870083 4.020814 2.803568 2.166214 1.082241 8 H 4.820289 3.992635 2.807734 2.190541 1.108918 9 H 2.833506 2.747068 2.123526 1.076454 2.152269 10 H 2.987702 2.853625 2.182419 1.117151 2.157849 11 H 3.326589 1.996473 1.092384 2.243890 2.656814 12 H 2.151189 1.082661 2.010163 3.435761 4.535616 13 H 1.271550 2.146692 3.316675 4.104531 5.558953 14 H 1.194389 2.107802 2.854143 3.209859 4.688535 15 H 1.257788 2.172893 2.611443 2.584332 4.047331 6 7 8 9 10 6 H 0.000000 7 H 1.761273 0.000000 8 H 1.778634 1.766206 0.000000 9 H 2.496254 3.052354 2.538859 0.000000 10 H 2.488807 2.511139 3.096999 1.743344 0.000000 11 H 3.737687 2.647345 2.676188 2.960927 2.977498 12 H 5.496183 4.689545 4.660522 3.765319 3.856252 13 H 6.245938 6.011251 5.820491 3.921800 4.256740 14 H 5.243855 4.976912 5.313451 3.332792 2.849009 15 H 4.494165 4.736527 4.410567 2.058829 2.746789 11 12 13 14 15 11 H 0.000000 12 H 2.260478 0.000000 13 H 4.113570 2.315893 0.000000 14 H 3.804956 2.776592 2.042332 0.000000 15 H 3.661563 3.088497 2.112086 2.017820 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 2.041610 -0.591462 -0.018146 2 6 0 1.324590 0.636849 0.000816 3 6 0 0.074658 0.710045 0.025151 4 6 0 -0.877894 -0.468558 0.041630 5 6 0 -2.344966 -0.047093 -0.033851 6 1 0 -3.010545 -0.917146 -0.036774 7 1 0 -2.613562 0.575544 0.809609 8 1 0 -2.550608 0.535037 -0.955011 9 1 0 -0.635840 -1.122739 -0.778254 10 1 0 -0.737115 -1.086266 0.961763 11 1 0 -0.356348 1.713804 0.023617 12 1 0 1.898248 1.554938 -0.012701 13 1 0 3.189364 -0.308364 -0.486498 14 1 0 2.105833 -0.975631 1.110948 15 1 0 1.402587 -1.407861 -0.730306 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3137857 2.5844930 2.2922852 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 173.4583375343 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= 2.09D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 -0.001133 -0.000068 0.009528 Ang= -1.10 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) = -196.483496894 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0098 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 -0.013892155 -0.017869521 -0.080100955 2 6 -0.090626495 -0.003143213 -0.019151350 3 6 0.097574830 0.003193148 0.079568969 4 6 -0.000032223 0.018436649 0.008730023 5 6 0.001816762 -0.014163176 0.000205655 6 1 0.000235352 0.000020236 0.000158585 7 1 -0.000487226 0.007407261 0.005668333 8 1 0.000825238 0.005841629 -0.004355588 9 1 0.003956514 -0.012220083 -0.009481829 10 1 -0.004539751 -0.007442043 0.004914718 11 1 0.007584444 0.001216380 0.001336850 12 1 -0.006005130 0.000998814 0.001728526 13 1 0.067710542 0.025278498 0.003767453 14 1 -0.008551337 -0.048211124 0.000952914 15 1 -0.055569365 0.040656544 0.006057695 ------------------------------------------------------------------- Cartesian Forces: Max 0.097574830 RMS 0.031626799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137331662 RMS 0.024739826 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00338 0.00611 0.01537 0.01832 Eigenvalues --- 0.02922 0.04036 0.05246 0.05389 0.05478 Eigenvalues --- 0.07567 0.08001 0.09418 0.12856 0.15011 Eigenvalues --- 0.15931 0.15997 0.15999 0.16000 0.16016 Eigenvalues --- 0.16060 0.16227 0.19817 0.21875 0.22003 Eigenvalues --- 0.22891 0.29177 0.29804 0.31106 0.32226 Eigenvalues --- 0.32954 0.33631 0.33781 0.33847 0.34186 Eigenvalues --- 0.34195 0.34733 0.34921 0.71630 RFO step: Lambda=-5.13411400D-04 EMin= 3.29465607D-04 Quartic linear search produced a step of -0.97709. Iteration 1 RMS(Cart)= 0.15425926 RMS(Int)= 0.03760627 Iteration 2 RMS(Cart)= 0.04047306 RMS(Int)= 0.00142846 Iteration 3 RMS(Cart)= 0.00164116 RMS(Int)= 0.00017849 Iteration 4 RMS(Cart)= 0.00000347 RMS(Int)= 0.00017845 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68795 0.06907 0.15989 -0.00807 0.15182 2.83977 R2 2.40288 -0.07053 -0.33363 0.00109 -0.33254 2.07034 R3 2.25707 -0.04666 -0.17908 -0.00688 -0.18597 2.07110 R4 2.37687 -0.06781 -0.30389 -0.00659 -0.31048 2.06639 R5 2.36652 0.13733 0.15940 -0.00452 0.15488 2.52140 R6 2.04593 0.00616 0.01256 0.00044 0.01300 2.05893 R7 2.86388 -0.00025 -0.00436 0.00220 -0.00216 2.86172 R8 2.06431 0.00027 -0.00336 0.00023 -0.00313 2.06118 R9 2.88802 0.00289 0.00866 0.00036 0.00902 2.89704 R10 2.03420 0.01580 0.04528 -0.00334 0.04194 2.07615 R11 2.11111 -0.00964 -0.03176 0.00110 -0.03066 2.08045 R12 2.07009 0.00016 0.00003 0.00002 0.00004 2.07013 R13 2.04514 0.00934 0.02725 -0.00164 0.02561 2.07075 R14 2.09555 -0.00733 -0.02338 0.00155 -0.02182 2.07373 A1 1.84176 0.02241 0.10478 0.00099 0.10570 1.94746 A2 1.86739 0.01879 0.08047 -0.00013 0.08029 1.94767 A3 1.88804 0.01623 0.06640 0.01034 0.07611 1.96415 A4 1.95117 -0.01769 -0.08432 -0.01050 -0.09434 1.85684 A5 1.97637 -0.01873 -0.09619 -0.00139 -0.09816 1.87821 A6 1.93242 -0.01526 -0.06974 0.00158 -0.06871 1.86371 A7 2.15780 0.01691 0.02648 0.01379 0.04019 2.19798 A8 2.05445 -0.00959 -0.02081 -0.01015 -0.03105 2.02340 A9 2.07092 -0.00732 -0.00575 -0.00358 -0.00941 2.06151 A10 2.19211 0.00528 -0.00068 0.01323 0.01253 2.20464 A11 2.03475 0.00531 0.02980 -0.00652 0.02326 2.05801 A12 2.05627 -0.01058 -0.02908 -0.00666 -0.03577 2.02050 A13 1.96965 0.00112 0.00495 -0.00360 0.00134 1.97098 A14 1.89970 0.00183 0.01744 0.00483 0.02228 1.92198 A15 1.93881 -0.00285 -0.02400 -0.00001 -0.02397 1.91484 A16 1.92392 -0.00226 -0.01623 -0.00008 -0.01631 1.90761 A17 1.89034 0.00194 0.01742 -0.00292 0.01445 1.90480 A18 1.83689 0.00011 -0.00015 0.00214 0.00201 1.83890 A19 1.94373 0.00036 -0.00019 -0.00024 -0.00042 1.94331 A20 1.93737 0.00024 0.00148 0.00092 0.00240 1.93977 A21 1.94316 -0.00054 -0.00458 -0.00079 -0.00537 1.93778 A22 1.88413 -0.00025 -0.00392 -0.00057 -0.00449 1.87965 A23 1.87764 0.00002 0.00449 0.00053 0.00502 1.88266 A24 1.87482 0.00016 0.00291 0.00015 0.00307 1.87789 D1 2.76777 -0.00005 0.01840 -0.28380 -0.26502 2.50275 D2 -0.36719 -0.00106 -0.00337 -0.29531 -0.29824 -0.66542 D3 -1.43503 0.00004 0.02526 -0.29548 -0.27066 -1.70569 D4 1.71320 -0.00097 0.00348 -0.30699 -0.30388 1.40932 D5 0.64753 0.00100 0.02990 -0.28815 -0.25830 0.38924 D6 -2.48742 -0.00001 0.00812 -0.29967 -0.29151 -2.77893 D7 0.00255 -0.00093 -0.00945 -0.00794 -0.01742 -0.01487 D8 -3.12721 -0.00140 -0.02643 -0.01238 -0.03890 3.11707 D9 3.13745 0.00008 0.01263 0.00365 0.01638 -3.12936 D10 0.00769 -0.00039 -0.00434 -0.00078 -0.00511 0.00258 D11 -3.06726 0.00028 -0.01221 0.09639 0.08424 -2.98302 D12 -0.92557 -0.00055 -0.01698 0.09734 0.08039 -0.84518 D13 1.08905 -0.00094 -0.02064 0.10277 0.08211 1.17116 D14 0.06237 0.00085 0.00479 0.10088 0.10568 0.16804 D15 2.20406 0.00002 0.00002 0.10182 0.10182 2.30588 D16 -2.06450 -0.00037 -0.00364 0.10726 0.10354 -1.96096 D17 3.12541 0.00094 0.00584 -0.01692 -0.01106 3.11435 D18 -1.05789 0.00103 0.00176 -0.01718 -0.01540 -1.07329 D19 1.02983 0.00104 0.00338 -0.01690 -0.01351 1.01633 D20 0.99731 -0.00054 -0.00822 -0.02059 -0.02880 0.96851 D21 3.09719 -0.00045 -0.01231 -0.02084 -0.03315 3.06404 D22 -1.09827 -0.00045 -0.01069 -0.02056 -0.03125 -1.12952 D23 -1.00381 -0.00055 -0.00889 -0.02147 -0.03038 -1.03419 D24 1.09608 -0.00046 -0.01298 -0.02173 -0.03473 1.06135 D25 -3.09938 -0.00045 -0.01136 -0.02145 -0.03283 -3.13221 Item Value Threshold Converged? Maximum Force 0.137332 0.000450 NO RMS Force 0.024740 0.000300 NO Maximum Displacement 0.758546 0.001800 NO RMS Displacement 0.176135 0.001200 NO Predicted change in Energy=-2.674435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023727 -0.031397 -0.005197 2 6 0 0.018364 0.073482 1.493288 3 6 0 1.120128 0.113256 2.244821 4 6 0 2.548518 0.043090 1.746778 5 6 0 3.569565 -0.107676 2.880345 6 1 0 4.590335 -0.183425 2.490036 7 1 0 3.535617 0.751470 3.559668 8 1 0 3.368455 -1.008284 3.474212 9 1 0 2.662458 -0.792010 1.042038 10 1 0 2.784402 0.948532 1.166634 11 1 0 0.998718 0.214285 3.324054 12 1 0 -0.947015 0.146197 1.993138 13 1 0 -0.859681 -0.654181 -0.342248 14 1 0 -0.160059 0.949587 -0.474511 15 1 0 0.893992 -0.455812 -0.421585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502741 0.000000 3 C 2.528222 1.334266 0.000000 4 C 3.113103 2.543002 1.514355 0.000000 5 C 4.609113 3.816775 2.540167 1.533050 0.000000 6 H 5.247749 4.686408 3.491488 2.184664 1.095467 7 H 5.098046 4.135294 2.823248 2.182370 1.095794 8 H 4.956561 4.039479 2.797183 2.182135 1.097369 9 H 2.981749 2.818499 2.155221 1.098650 2.161141 10 H 3.196723 2.919483 2.151739 1.100924 2.160755 11 H 3.491370 2.081495 1.090730 2.217880 2.628649 12 H 2.208471 1.089539 2.082669 3.505721 4.609890 13 H 1.095574 2.160938 3.346869 4.057837 5.504725 14 H 1.095979 2.161395 3.119791 3.618322 5.126691 15 H 1.093488 2.171086 2.735817 2.772752 4.264110 6 7 8 9 10 6 H 0.000000 7 H 1.769342 0.000000 8 H 1.772564 1.769740 0.000000 9 H 2.486721 3.079480 2.541786 0.000000 10 H 2.508807 2.515903 3.081422 1.749252 0.000000 11 H 3.708567 2.603831 2.670745 2.998043 2.895211 12 H 5.569363 4.786895 4.706346 3.848782 3.905167 13 H 6.160042 6.043132 5.706829 3.786913 4.257318 14 H 5.713011 5.474657 5.645891 3.646873 3.370936 15 H 4.713245 4.928091 4.648164 2.320063 2.840470 11 12 13 14 15 11 H 0.000000 12 H 2.358358 0.000000 13 H 4.201149 2.470275 0.000000 14 H 4.038877 2.711831 1.754718 0.000000 15 H 3.806548 3.095579 1.766640 1.757546 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 2.180065 -0.571983 -0.035341 2 6 0 1.338067 0.672570 -0.016445 3 6 0 0.005860 0.715842 0.043686 4 6 0 -0.929113 -0.474632 0.086889 5 6 0 -2.402865 -0.082629 -0.070057 6 1 0 -3.052924 -0.964342 -0.062678 7 1 0 -2.725520 0.575898 0.744190 8 1 0 -2.569956 0.451003 -1.014269 9 1 0 -0.659656 -1.195479 -0.697206 10 1 0 -0.798614 -1.015004 1.037153 11 1 0 -0.472386 1.695671 0.073793 12 1 0 1.882348 1.616322 -0.030036 13 1 0 3.054548 -0.457064 -0.685230 14 1 0 2.565446 -0.813409 0.961838 15 1 0 1.624631 -1.448602 -0.379939 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1815910 2.4043766 2.1415659 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 170.2592424785 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= 2.87D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999874 0.015785 -0.001783 -0.000369 Ang= 1.82 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999773 0.018768 -0.002218 -0.009820 Ang= 2.44 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.535923612 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0103 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 -0.000236360 -0.001993552 -0.001407297 2 6 -0.002629946 0.000334573 -0.001763415 3 6 0.003200243 -0.000323696 0.002209604 4 6 0.000039929 0.000896585 -0.000033951 5 6 -0.000051536 -0.001005487 0.000001146 6 1 0.000013551 -0.000005991 -0.000015712 7 1 -0.000229037 0.000375635 0.000430106 8 1 0.000289304 0.000351126 -0.000304428 9 1 -0.000238536 -0.000298481 -0.000224909 10 1 0.000216989 -0.000235266 0.000370715 11 1 0.000138215 0.000118157 0.000131956 12 1 -0.000349079 0.000324258 0.000061522 13 1 -0.000703250 -0.000777834 0.000496910 14 1 -0.000839729 0.002630667 -0.000267903 15 1 0.001379242 -0.000390695 0.000315656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200243 RMS 0.001008768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004230975 RMS 0.000747585 Search for a local minimum. Step number 7 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 5 7 DE= -6.49D-04 DEPred=-2.67D-03 R= 2.43D-01 Trust test= 2.43D-01 RLast= 7.68D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00341 0.00673 0.01579 0.01857 Eigenvalues --- 0.02958 0.04043 0.05251 0.05403 0.05489 Eigenvalues --- 0.06698 0.07045 0.09423 0.12838 0.15095 Eigenvalues --- 0.15602 0.15998 0.16000 0.16002 0.16014 Eigenvalues --- 0.16174 0.16285 0.17008 0.21883 0.22000 Eigenvalues --- 0.22736 0.29176 0.31100 0.32183 0.32888 Eigenvalues --- 0.33427 0.33625 0.33834 0.34154 0.34189 Eigenvalues --- 0.34709 0.34810 0.39076 8.81777 RFO step: Lambda=-8.45691182D-04 EMin= 4.40783387D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12068520 RMS(Int)= 0.05027482 Iteration 2 RMS(Cart)= 0.06544741 RMS(Int)= 0.00439380 Iteration 3 RMS(Cart)= 0.00455957 RMS(Int)= 0.00002112 Iteration 4 RMS(Cart)= 0.00001562 RMS(Int)= 0.00001644 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83977 0.00091 0.00000 -0.01541 -0.01541 2.82435 R2 2.07034 0.00083 0.00000 0.02373 0.02373 2.09406 R3 2.07110 0.00257 0.00000 0.00705 0.00705 2.07815 R4 2.06639 0.00119 0.00000 0.01256 0.01256 2.07895 R5 2.52140 0.00423 0.00000 -0.00793 -0.00793 2.51346 R6 2.05893 0.00036 0.00000 0.00057 0.00057 2.05950 R7 2.86172 -0.00004 0.00000 0.00305 0.00305 2.86477 R8 2.06118 0.00013 0.00000 0.00076 0.00076 2.06194 R9 2.89704 0.00013 0.00000 0.00022 0.00022 2.89727 R10 2.07615 0.00035 0.00000 -0.00582 -0.00582 2.07033 R11 2.08045 -0.00034 0.00000 0.00253 0.00253 2.08298 R12 2.07013 0.00002 0.00000 0.00005 0.00005 2.07018 R13 2.07075 0.00057 0.00000 -0.00238 -0.00238 2.06837 R14 2.07373 -0.00051 0.00000 0.00229 0.00229 2.07602 A1 1.94746 -0.00075 0.00000 -0.00647 -0.00651 1.94095 A2 1.94767 -0.00090 0.00000 -0.00665 -0.00670 1.94098 A3 1.96415 -0.00074 0.00000 0.00687 0.00687 1.97103 A4 1.85684 0.00076 0.00000 -0.00674 -0.00682 1.85002 A5 1.87821 0.00082 0.00000 0.00521 0.00522 1.88343 A6 1.86371 0.00102 0.00000 0.00799 0.00799 1.87170 A7 2.19798 0.00075 0.00000 0.01899 0.01898 2.21697 A8 2.02340 -0.00046 0.00000 -0.01352 -0.01353 2.00987 A9 2.06151 -0.00028 0.00000 -0.00566 -0.00567 2.05583 A10 2.20464 0.00044 0.00000 0.01854 0.01854 2.22318 A11 2.05801 -0.00006 0.00000 -0.00991 -0.00992 2.04809 A12 2.02050 -0.00038 0.00000 -0.00866 -0.00866 2.01184 A13 1.97098 -0.00010 0.00000 -0.00520 -0.00520 1.96578 A14 1.92198 -0.00010 0.00000 0.00408 0.00407 1.92605 A15 1.91484 0.00018 0.00000 0.00272 0.00269 1.91753 A16 1.90761 0.00006 0.00000 0.00055 0.00055 1.90817 A17 1.90480 -0.00008 0.00000 -0.00488 -0.00488 1.89992 A18 1.83890 0.00006 0.00000 0.00324 0.00323 1.84213 A19 1.94331 -0.00002 0.00000 -0.00024 -0.00024 1.94307 A20 1.93977 -0.00013 0.00000 0.00063 0.00063 1.94039 A21 1.93778 0.00018 0.00000 -0.00015 -0.00015 1.93763 A22 1.87965 0.00011 0.00000 -0.00005 -0.00005 1.87960 A23 1.88266 -0.00011 0.00000 0.00001 0.00001 1.88267 A24 1.87789 -0.00004 0.00000 -0.00020 -0.00020 1.87769 D1 2.50275 -0.00036 0.00000 -0.34276 -0.34280 2.15994 D2 -0.66542 -0.00013 0.00000 -0.35152 -0.35155 -1.01697 D3 -1.70569 -0.00050 0.00000 -0.36009 -0.36007 -2.06576 D4 1.40932 -0.00028 0.00000 -0.36885 -0.36881 1.04051 D5 0.38924 -0.00034 0.00000 -0.34973 -0.34974 0.03950 D6 -2.77893 -0.00012 0.00000 -0.35849 -0.35848 -3.13742 D7 -0.01487 0.00020 0.00000 -0.00509 -0.00510 -0.01997 D8 3.11707 0.00029 0.00000 -0.00945 -0.00946 3.10761 D9 -3.12936 -0.00003 0.00000 0.00394 0.00395 -3.12542 D10 0.00258 0.00007 0.00000 -0.00043 -0.00042 0.00216 D11 -2.98302 0.00030 0.00000 0.13003 0.13003 -2.85299 D12 -0.84518 0.00023 0.00000 0.13007 0.13006 -0.71512 D13 1.17116 0.00034 0.00000 0.13789 0.13790 1.30906 D14 0.16804 0.00020 0.00000 0.13432 0.13432 0.30237 D15 2.30588 0.00013 0.00000 0.13437 0.13436 2.44024 D16 -1.96096 0.00024 0.00000 0.14219 0.14220 -1.81876 D17 3.11435 -0.00003 0.00000 -0.00511 -0.00511 3.10924 D18 -1.07329 0.00001 0.00000 -0.00491 -0.00492 -1.07821 D19 1.01633 -0.00000 0.00000 -0.00485 -0.00486 1.01147 D20 0.96851 0.00013 0.00000 -0.00716 -0.00716 0.96134 D21 3.06404 0.00017 0.00000 -0.00696 -0.00696 3.05708 D22 -1.12952 0.00016 0.00000 -0.00690 -0.00691 -1.13643 D23 -1.03419 0.00007 0.00000 -0.00866 -0.00865 -1.04284 D24 1.06135 0.00012 0.00000 -0.00846 -0.00845 1.05290 D25 -3.13221 0.00011 0.00000 -0.00840 -0.00839 -3.14061 Item Value Threshold Converged? Maximum Force 0.004231 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.692555 0.001800 NO RMS Displacement 0.170510 0.001200 NO Predicted change in Energy=-7.906664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039739 -0.061689 -0.003747 2 6 0 0.038814 0.131654 1.476195 3 6 0 1.141090 0.204317 2.216997 4 6 0 2.576737 0.085231 1.744877 5 6 0 3.555205 -0.184585 2.893966 6 1 0 4.580535 -0.299175 2.525627 7 1 0 3.551505 0.636687 3.617505 8 1 0 3.286085 -1.103132 3.433162 9 1 0 2.667237 -0.710374 0.997149 10 1 0 2.879485 1.011168 1.229156 11 1 0 1.015588 0.381375 3.286329 12 1 0 -0.920289 0.254842 1.978890 13 1 0 -0.653217 -0.948153 -0.260221 14 1 0 -0.526543 0.795242 -0.491653 15 1 0 0.947577 -0.186294 -0.472759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494584 0.000000 3 C 2.529194 1.330068 0.000000 4 C 3.150432 2.552528 1.515969 0.000000 5 C 4.619034 3.804614 2.537219 1.533169 0.000000 6 H 5.272671 4.681255 3.489776 2.184615 1.095494 7 H 5.147644 4.144788 2.821076 2.181974 1.094537 8 H 4.894697 3.987378 2.790964 2.183045 1.098583 9 H 2.958091 2.801268 2.157269 1.095570 2.159365 10 H 3.345586 2.983955 2.156121 1.102263 2.158244 11 H 3.483479 2.071964 1.091134 2.213812 2.631333 12 H 2.192353 1.089842 2.075700 3.508949 4.589173 13 H 1.108130 2.158711 3.268690 3.939658 5.314391 14 H 1.099710 2.152302 3.235271 3.890570 5.392880 15 H 1.100132 2.173790 2.724850 2.765104 4.258470 6 7 8 9 10 6 H 0.000000 7 H 1.768315 0.000000 8 H 1.773574 1.769576 0.000000 9 H 2.483151 3.076162 2.543893 0.000000 10 H 2.508268 2.509195 3.081109 1.750023 0.000000 11 H 3.708189 2.570163 2.716704 3.026584 2.846527 12 H 5.555620 4.777845 4.653234 3.842629 3.946190 13 H 5.964418 5.935332 5.402148 3.558502 4.305481 14 H 6.031913 5.791442 5.791730 3.831924 3.822151 15 H 4.711841 4.918130 4.643859 2.322180 2.839489 11 12 13 14 15 11 H 0.000000 12 H 2.339450 0.000000 13 H 4.138910 2.555806 0.000000 14 H 4.101537 2.559424 1.763246 0.000000 15 H 3.802318 3.113536 1.785537 1.771101 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 2.193986 -0.561487 -0.063175 2 6 0 1.332176 0.658958 -0.023458 3 6 0 0.006858 0.700470 0.080897 4 6 0 -0.947315 -0.474864 0.160316 5 6 0 -2.399062 -0.076890 -0.130637 6 1 0 -3.064476 -0.946589 -0.099772 7 1 0 -2.764952 0.648107 0.603198 8 1 0 -2.490145 0.382141 -1.124559 9 1 0 -0.640564 -1.262500 -0.536682 10 1 0 -0.896994 -0.931145 1.162444 11 1 0 -0.461648 1.684777 0.127965 12 1 0 1.869442 1.606690 -0.053551 13 1 0 2.823891 -0.577946 -0.974713 14 1 0 2.890851 -0.584300 0.787250 15 1 0 1.614737 -1.496357 -0.035239 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2289558 2.3848562 2.1384868 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 170.1340457547 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= 2.88D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999773 0.021228 -0.001763 -0.000137 Ang= 2.44 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) = -196.536307834 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0103 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 -0.000458222 -0.005918735 -0.008506175 2 6 -0.006364828 0.001705962 -0.001759287 3 6 0.007901349 0.000748766 0.005491648 4 6 -0.000783042 0.002074511 0.000132941 5 6 -0.000163560 -0.002611925 0.000052385 6 1 0.000026917 0.000037308 -0.000058911 7 1 -0.000283638 0.000987967 0.000979743 8 1 0.000553423 0.000998618 -0.000674342 9 1 -0.000243431 -0.001054137 -0.001038387 10 1 -0.000342016 -0.000588474 0.000664361 11 1 0.000531121 -0.000003468 0.000191767 12 1 -0.000588522 -0.000505609 0.000459821 13 1 0.003427537 0.004222425 0.001197098 14 1 0.000118089 -0.000026629 0.000793999 15 1 -0.003331176 -0.000066579 0.002073339 ------------------------------------------------------------------- Cartesian Forces: Max 0.008506175 RMS 0.002642263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009194157 RMS 0.001634372 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.84D-04 DEPred=-7.91D-04 R= 4.86D-01 Trust test= 4.86D-01 RLast= 9.33D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00281 0.00554 0.01550 0.01821 Eigenvalues --- 0.02872 0.04047 0.05225 0.05405 0.05486 Eigenvalues --- 0.06647 0.07087 0.07962 0.09374 0.12917 Eigenvalues --- 0.15315 0.15998 0.16000 0.16001 0.16028 Eigenvalues --- 0.16047 0.16294 0.16668 0.21889 0.22075 Eigenvalues --- 0.22728 0.29177 0.31184 0.32197 0.32900 Eigenvalues --- 0.33381 0.33628 0.33835 0.34153 0.34189 Eigenvalues --- 0.34708 0.34811 0.39150 8.70474 RFO step: Lambda=-3.01781973D-04 EMin= 1.36930089D-05 Quartic linear search produced a step of -0.15548. Iteration 1 RMS(Cart)= 0.09524813 RMS(Int)= 0.01276307 Iteration 2 RMS(Cart)= 0.01484204 RMS(Int)= 0.00023992 Iteration 3 RMS(Cart)= 0.00026176 RMS(Int)= 0.00004404 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82435 0.00464 0.00240 -0.00518 -0.00278 2.82158 R2 2.09406 -0.00555 -0.00369 -0.05486 -0.05855 2.03551 R3 2.07815 -0.00042 -0.00110 -0.05380 -0.05489 2.02326 R4 2.07895 -0.00387 -0.00195 -0.05769 -0.05965 2.01930 R5 2.51346 0.00919 0.00123 -0.01746 -0.01622 2.49724 R6 2.05950 0.00067 -0.00009 -0.00170 -0.00179 2.05771 R7 2.86477 -0.00118 -0.00047 -0.00089 -0.00136 2.86340 R8 2.06194 0.00013 -0.00012 -0.00141 -0.00153 2.06041 R9 2.89727 0.00041 -0.00003 0.00029 0.00026 2.89752 R10 2.07033 0.00145 0.00090 -0.00201 -0.00111 2.06922 R11 2.08298 -0.00090 -0.00039 0.00086 0.00047 2.08345 R12 2.07018 0.00004 -0.00001 -0.00010 -0.00011 2.07007 R13 2.06837 0.00139 0.00037 -0.00396 -0.00359 2.06478 R14 2.07602 -0.00130 -0.00036 0.00310 0.00274 2.07877 A1 1.94095 0.00035 0.00101 0.01882 0.01967 1.96063 A2 1.94098 -0.00077 0.00104 0.01493 0.01582 1.95680 A3 1.97103 -0.00051 -0.00107 0.01951 0.01829 1.98932 A4 1.85002 0.00044 0.00106 -0.01765 -0.01673 1.83328 A5 1.88343 -0.00017 -0.00081 -0.02239 -0.02334 1.86009 A6 1.87170 0.00074 -0.00124 -0.01760 -0.01896 1.85274 A7 2.21697 -0.00035 -0.00295 -0.00560 -0.00857 2.20840 A8 2.00987 0.00027 0.00210 0.00149 0.00357 2.01345 A9 2.05583 0.00011 0.00088 0.00374 0.00460 2.06044 A10 2.22318 -0.00123 -0.00288 -0.00279 -0.00567 2.21750 A11 2.04809 0.00119 0.00154 -0.00005 0.00149 2.04959 A12 2.01184 0.00004 0.00135 0.00283 0.00418 2.01602 A13 1.96578 0.00011 0.00081 -0.00054 0.00026 1.96604 A14 1.92605 -0.00012 -0.00063 0.00856 0.00793 1.93398 A15 1.91753 -0.00024 -0.00042 -0.00861 -0.00901 1.90852 A16 1.90817 -0.00005 -0.00009 0.00011 0.00000 1.90817 A17 1.89992 0.00020 0.00076 0.00057 0.00132 1.90124 A18 1.84213 0.00011 -0.00050 -0.00015 -0.00064 1.84149 A19 1.94307 -0.00007 0.00004 -0.00063 -0.00060 1.94247 A20 1.94039 -0.00020 -0.00010 0.00289 0.00280 1.94319 A21 1.93763 0.00024 0.00002 -0.00365 -0.00362 1.93401 A22 1.87960 0.00016 0.00001 -0.00208 -0.00207 1.87753 A23 1.88267 -0.00010 -0.00000 0.00219 0.00219 1.88486 A24 1.87769 -0.00003 0.00003 0.00137 0.00140 1.87909 D1 2.15994 -0.00047 0.05330 -0.28306 -0.22977 1.93017 D2 -1.01697 0.00015 0.05466 -0.29594 -0.24128 -1.25825 D3 -2.06576 -0.00018 0.05598 -0.28341 -0.22741 -2.29318 D4 1.04051 0.00043 0.05734 -0.29628 -0.23892 0.80158 D5 0.03950 -0.00014 0.05438 -0.28170 -0.22733 -0.18783 D6 -3.13742 0.00047 0.05574 -0.29458 -0.23884 2.90693 D7 -0.01997 0.00050 0.00079 -0.01707 -0.01628 -0.03625 D8 3.10761 0.00070 0.00147 -0.01777 -0.01630 3.09131 D9 -3.12542 -0.00013 -0.00061 -0.00386 -0.00447 -3.12989 D10 0.00216 0.00007 0.00007 -0.00455 -0.00448 -0.00232 D11 -2.85299 0.00054 -0.02022 0.06284 0.04262 -2.81037 D12 -0.71512 0.00045 -0.02022 0.06885 0.04864 -0.66648 D13 1.30906 0.00038 -0.02144 0.06859 0.04713 1.35619 D14 0.30237 0.00034 -0.02089 0.06354 0.04265 0.34502 D15 2.44024 0.00025 -0.02089 0.06955 0.04867 2.48891 D16 -1.81876 0.00018 -0.02211 0.06928 0.04716 -1.77160 D17 3.10924 0.00008 0.00079 -0.07075 -0.06995 3.03929 D18 -1.07821 0.00011 0.00076 -0.07185 -0.07108 -1.14929 D19 1.01147 0.00010 0.00076 -0.07063 -0.06988 0.94159 D20 0.96134 0.00021 0.00111 -0.08145 -0.08033 0.88101 D21 3.05708 0.00023 0.00108 -0.08255 -0.08147 2.97561 D22 -1.13643 0.00023 0.00107 -0.08133 -0.08026 -1.21669 D23 -1.04284 -0.00001 0.00134 -0.08164 -0.08030 -1.12313 D24 1.05290 0.00001 0.00131 -0.08274 -0.08143 0.97147 D25 -3.14061 0.00001 0.00131 -0.08152 -0.08022 3.06236 Item Value Threshold Converged? Maximum Force 0.009194 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.456380 0.001800 NO RMS Displacement 0.106432 0.001200 NO Predicted change in Energy=-2.146106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022959 -0.060847 0.007104 2 6 0 0.042419 0.153478 1.483308 3 6 0 1.137424 0.236198 2.218452 4 6 0 2.568984 0.090153 1.743811 5 6 0 3.541985 -0.217135 2.888304 6 1 0 4.549791 -0.420105 2.510004 7 1 0 3.613804 0.621484 3.585018 8 1 0 3.209364 -1.097159 3.458390 9 1 0 2.648090 -0.691517 0.981102 10 1 0 2.885440 1.021344 1.245542 11 1 0 1.014116 0.443590 3.281745 12 1 0 -0.917807 0.293948 1.977198 13 1 0 -0.411712 -1.032284 -0.248680 14 1 0 -0.678982 0.636078 -0.472735 15 1 0 0.920111 0.029887 -0.487090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493113 0.000000 3 C 2.514913 1.321483 0.000000 4 C 3.123638 2.540748 1.515248 0.000000 5 C 4.586345 3.789239 2.536952 1.533304 0.000000 6 H 5.225286 4.658272 3.487116 2.184264 1.095436 7 H 5.147144 4.170253 2.854541 2.182661 1.092635 8 H 4.840788 3.936316 2.758300 2.181646 1.100035 9 H 2.912202 2.784915 2.161898 1.094984 2.159052 10 H 3.341205 2.982028 2.149085 1.102512 2.159524 11 H 3.471780 2.064640 1.090325 2.215349 2.642248 12 H 2.192693 1.088895 2.070148 3.500530 4.580509 13 H 1.077146 2.147567 3.177358 3.756917 5.112421 14 H 1.070662 2.139959 3.271349 3.969936 5.462702 15 H 1.068569 2.160575 2.722085 2.774766 4.281182 6 7 8 9 10 6 H 0.000000 7 H 1.765399 0.000000 8 H 1.776114 1.770124 0.000000 9 H 2.455131 3.071962 2.572261 0.000000 10 H 2.539036 2.482649 3.080532 1.749330 0.000000 11 H 3.720557 2.623356 2.687792 3.041594 2.825203 12 H 5.539709 4.819530 4.600288 3.831314 3.940699 13 H 5.709781 5.799738 5.182544 3.315248 4.161886 14 H 6.111654 5.907079 5.794574 3.865949 3.975677 15 H 4.728598 4.918133 4.698694 2.379480 2.801342 11 12 13 14 15 11 H 0.000000 12 H 2.335929 0.000000 13 H 4.083514 2.639991 0.000000 14 H 4.123076 2.485208 1.704425 0.000000 15 H 3.792638 3.085512 1.720115 1.710197 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 2.173490 -0.566315 -0.067896 2 6 0 1.326494 0.662775 -0.031491 3 6 0 0.011561 0.708593 0.091665 4 6 0 -0.938760 -0.468300 0.179919 5 6 0 -2.386714 -0.083683 -0.146455 6 1 0 -3.035343 -0.965894 -0.177506 7 1 0 -2.794877 0.599721 0.602018 8 1 0 -2.447190 0.417152 -1.123995 9 1 0 -0.619595 -1.276784 -0.486023 10 1 0 -0.901808 -0.892198 1.197012 11 1 0 -0.453544 1.693044 0.149465 12 1 0 1.870347 1.605321 -0.070533 13 1 0 2.604298 -0.737923 -1.040109 14 1 0 3.008930 -0.500008 0.598407 15 1 0 1.652358 -1.460848 0.196817 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0948840 2.4150156 2.1620146 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 170.8571225813 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= 2.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 0.008710 -0.001762 0.000170 Ang= 1.02 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) = -196.534269093 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0095 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 -0.000708756 -0.003666476 0.005780745 2 6 -0.013748137 0.002724779 -0.007127170 3 6 0.015349994 0.000847172 0.010563726 4 6 -0.000176818 0.003606652 0.000402950 5 6 -0.000568689 -0.003979735 -0.000181211 6 1 0.000097496 -0.000002922 0.000008628 7 1 -0.000586985 0.001789725 0.001923888 8 1 0.001387667 0.001481207 -0.001229388 9 1 -0.001183858 -0.001347726 -0.000788694 10 1 0.000462585 -0.000780753 0.000439779 11 1 0.001080935 -0.000429503 0.000993513 12 1 -0.001122265 -0.000912675 0.000743820 13 1 -0.005967402 -0.015042775 -0.001160613 14 1 -0.012538570 0.014295423 -0.005288119 15 1 0.018222804 0.001417607 -0.005081854 ------------------------------------------------------------------- Cartesian Forces: Max 0.018222804 RMS 0.006159621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019967592 RMS 0.004898266 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 2.04D-03 DEPred=-2.15D-04 R=-9.50D+00 Trust test=-9.50D+00 RLast= 6.39D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00312 0.00525 0.01498 0.01740 Eigenvalues --- 0.02916 0.04069 0.05238 0.05418 0.05491 Eigenvalues --- 0.06449 0.06749 0.09286 0.12572 0.14084 Eigenvalues --- 0.15371 0.15998 0.16000 0.16001 0.16027 Eigenvalues --- 0.16101 0.16320 0.17642 0.21892 0.22070 Eigenvalues --- 0.29165 0.30773 0.31743 0.32587 0.33301 Eigenvalues --- 0.33615 0.33830 0.34139 0.34189 0.34666 Eigenvalues --- 0.34793 0.35285 0.41762 8.02563 RFO step: Lambda=-5.26119300D-04 EMin= 1.20703482D-04 Quartic linear search produced a step of -0.93035. Iteration 1 RMS(Cart)= 0.10415827 RMS(Int)= 0.09274677 Iteration 2 RMS(Cart)= 0.08077403 RMS(Int)= 0.03128180 Iteration 3 RMS(Cart)= 0.03863785 RMS(Int)= 0.00155000 Iteration 4 RMS(Cart)= 0.00159017 RMS(Int)= 0.00024500 Iteration 5 RMS(Cart)= 0.00000209 RMS(Int)= 0.00024500 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82158 0.00616 0.00259 0.01298 0.01557 2.83714 R2 2.03551 0.01600 0.05447 -0.01539 0.03909 2.07460 R3 2.02326 0.01936 0.05107 -0.01827 0.03279 2.05605 R4 2.01930 0.01855 0.05549 -0.00779 0.04770 2.06700 R5 2.49724 0.01997 0.01509 -0.00165 0.01345 2.51069 R6 2.05771 0.00121 0.00166 -0.00157 0.00009 2.05781 R7 2.86340 -0.00079 0.00127 -0.01044 -0.00917 2.85423 R8 2.06041 0.00076 0.00142 -0.00022 0.00121 2.06162 R9 2.89752 0.00074 -0.00024 0.00059 0.00035 2.89788 R10 2.06922 0.00143 0.00103 0.00164 0.00267 2.07189 R11 2.08345 -0.00073 -0.00044 0.00252 0.00208 2.08553 R12 2.07007 0.00009 0.00010 0.00009 0.00019 2.07027 R13 2.06478 0.00256 0.00334 -0.00059 0.00275 2.06753 R14 2.07877 -0.00224 -0.00255 0.00030 -0.00225 2.07651 A1 1.96063 -0.00202 -0.01830 0.00130 -0.01706 1.94357 A2 1.95680 -0.00363 -0.01472 -0.00300 -0.01778 1.93901 A3 1.98932 -0.00373 -0.01702 -0.01401 -0.03131 1.95801 A4 1.83328 0.00329 0.01557 0.02254 0.03825 1.87154 A5 1.86009 0.00303 0.02171 -0.00413 0.01734 1.87743 A6 1.85274 0.00417 0.01764 -0.00002 0.01736 1.87010 A7 2.20840 0.00073 0.00797 -0.03296 -0.02599 2.18241 A8 2.01345 -0.00029 -0.00333 0.02747 0.02313 2.03658 A9 2.06044 -0.00040 -0.00428 0.00838 0.00311 2.06354 A10 2.21750 -0.00050 0.00528 -0.03275 -0.02757 2.18994 A11 2.04959 0.00149 -0.00139 0.01460 0.01312 2.06270 A12 2.01602 -0.00100 -0.00389 0.01845 0.01447 2.03048 A13 1.96604 0.00020 -0.00024 0.00400 0.00376 1.96980 A14 1.93398 -0.00084 -0.00738 -0.01009 -0.01746 1.91652 A15 1.90852 0.00038 0.00839 -0.00220 0.00616 1.91468 A16 1.90817 0.00035 -0.00000 0.00473 0.00473 1.91290 A17 1.90124 -0.00030 -0.00123 0.00379 0.00254 1.90377 A18 1.84149 0.00021 0.00060 -0.00031 0.00027 1.84176 A19 1.94247 0.00002 0.00055 -0.00069 -0.00014 1.94234 A20 1.94319 -0.00042 -0.00260 0.00002 -0.00258 1.94061 A21 1.93401 0.00069 0.00337 0.00007 0.00344 1.93745 A22 1.87753 0.00033 0.00192 0.00350 0.00542 1.88295 A23 1.88486 -0.00045 -0.00203 -0.00252 -0.00455 1.88031 A24 1.87909 -0.00018 -0.00130 -0.00036 -0.00166 1.87743 D1 1.93017 -0.00044 0.21377 0.21994 0.43370 2.36387 D2 -1.25825 0.00058 0.22448 0.29540 0.52019 -0.73807 D3 -2.29318 -0.00009 0.21158 0.24756 0.45882 -1.83436 D4 0.80158 0.00092 0.22228 0.32302 0.54530 1.34689 D5 -0.18783 -0.00009 0.21150 0.23496 0.44630 0.25847 D6 2.90693 0.00092 0.22220 0.31041 0.53279 -2.84347 D7 -0.03625 0.00111 0.01515 0.04243 0.05733 0.02108 D8 3.09131 0.00135 0.01516 0.06884 0.08375 -3.10812 D9 -3.12989 0.00007 0.00416 -0.03525 -0.03084 3.12246 D10 -0.00232 0.00031 0.00417 -0.00884 -0.00442 -0.00674 D11 -2.81037 0.00048 -0.03965 0.00861 -0.03104 -2.84141 D12 -0.66648 0.00046 -0.04526 0.01016 -0.03510 -0.70157 D13 1.35619 0.00046 -0.04385 0.00267 -0.04118 1.31501 D14 0.34502 0.00023 -0.03968 -0.01734 -0.05702 0.28800 D15 2.48891 0.00021 -0.04528 -0.01579 -0.06108 2.42784 D16 -1.77160 0.00021 -0.04387 -0.02328 -0.06716 -1.83876 D17 3.03929 -0.00014 0.06508 0.05083 0.11590 -3.12800 D18 -1.14929 0.00001 0.06613 0.05481 0.12093 -1.02836 D19 0.94159 -0.00005 0.06501 0.05442 0.11942 1.06102 D20 0.88101 0.00054 0.07474 0.05757 0.13232 1.01333 D21 2.97561 0.00069 0.07579 0.06155 0.13735 3.11296 D22 -1.21669 0.00064 0.07467 0.06117 0.13584 -1.08084 D23 -1.12313 0.00026 0.07470 0.05333 0.12803 -0.99510 D24 0.97147 0.00041 0.07576 0.05731 0.13307 1.10454 D25 3.06236 0.00036 0.07463 0.05692 0.13156 -3.08927 Item Value Threshold Converged? Maximum Force 0.019968 0.000450 NO RMS Force 0.004898 0.000300 NO Maximum Displacement 0.891203 0.001800 NO RMS Displacement 0.206440 0.001200 NO Predicted change in Energy=-4.517799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005725 -0.087776 0.016719 2 6 0 0.021113 0.143127 1.500128 3 6 0 1.115989 0.221815 2.248611 4 6 0 2.534555 0.119402 1.740207 5 6 0 3.547219 -0.171391 2.854452 6 1 0 4.567751 -0.226696 2.459912 7 1 0 3.525459 0.608090 3.621896 8 1 0 3.326606 -1.128390 3.347343 9 1 0 2.598617 -0.660488 0.972256 10 1 0 2.816486 1.057830 1.232438 11 1 0 0.996095 0.361174 3.323973 12 1 0 -0.946747 0.214793 1.994000 13 1 0 -0.751049 -0.831792 -0.264285 14 1 0 -0.228903 0.829134 -0.519942 15 1 0 0.971153 -0.441717 -0.356236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501351 0.000000 3 C 2.511947 1.328598 0.000000 4 C 3.067298 2.524994 1.510394 0.000000 5 C 4.538932 3.790322 2.536244 1.533489 0.000000 6 H 5.176927 4.661531 3.487186 2.184409 1.095538 7 H 5.086262 4.122928 2.800118 2.182077 1.094091 8 H 4.817073 3.994402 2.813733 2.183395 1.098844 9 H 2.822081 2.750996 2.146096 1.096395 2.163729 10 H 3.269673 2.953379 2.150167 1.103613 2.162380 11 H 3.481425 2.079554 1.090962 2.221177 2.648077 12 H 2.215489 1.088944 2.078402 3.491844 4.591868 13 H 1.097829 2.158670 3.303115 3.964587 5.351426 14 H 1.088016 2.147975 3.137269 3.639876 5.162042 15 H 1.093811 2.165804 2.691928 2.674725 4.125252 6 7 8 9 10 6 H 0.000000 7 H 1.770155 0.000000 8 H 1.772294 1.769261 0.000000 9 H 2.505750 3.080408 2.527833 0.000000 10 H 2.494720 2.532671 3.084251 1.751507 0.000000 11 H 3.721414 2.558790 2.765978 3.023648 2.858963 12 H 5.551727 4.775495 4.679447 3.792056 3.930980 13 H 6.006415 5.955181 5.455190 3.574723 4.305595 14 H 5.744753 5.594543 5.606196 3.527109 3.521012 15 H 4.573012 4.842737 4.442541 2.112200 2.859681 11 12 13 14 15 11 H 0.000000 12 H 2.359001 0.000000 13 H 4.165486 2.496696 0.000000 14 H 4.061439 2.685632 1.759736 0.000000 15 H 3.766854 3.103700 1.768217 1.755562 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 2.138318 -0.592400 -0.070836 2 6 0 1.335446 0.674901 -0.012542 3 6 0 0.011782 0.735612 0.084409 4 6 0 -0.915611 -0.452797 0.178846 5 6 0 -2.373074 -0.097924 -0.139682 6 1 0 -3.024468 -0.974219 -0.050252 7 1 0 -2.750273 0.671911 0.540104 8 1 0 -2.469748 0.287845 -1.164032 9 1 0 -0.573862 -1.245417 -0.497203 10 1 0 -0.863104 -0.886109 1.192476 11 1 0 -0.460156 1.719213 0.086310 12 1 0 1.889497 1.608968 -0.092195 13 1 0 2.912991 -0.539595 -0.846930 14 1 0 2.641984 -0.780783 0.875003 15 1 0 1.515969 -1.466169 -0.284451 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6937925 2.4605373 2.1887450 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 170.9557137554 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= 2.75D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.001347 0.001932 0.001989 Ang= 0.35 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999974 -0.005923 0.003562 0.001812 Ang= -0.82 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.535749530 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0101 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 -0.000809298 -0.004968600 0.001003152 2 6 -0.006282766 -0.004973554 -0.003754136 3 6 0.006754195 -0.000233490 0.005697755 4 6 0.002252918 0.002941656 0.001826966 5 6 0.000013062 -0.003240688 -0.000889392 6 1 0.000097102 0.000122976 0.000150086 7 1 0.000029824 0.001270845 0.000996204 8 1 0.000248678 0.001298035 -0.000512224 9 1 0.001140053 -0.000588535 -0.000361405 10 1 -0.000036542 -0.001398501 0.001128698 11 1 0.000867428 0.001613970 -0.000136632 12 1 -0.001187436 0.001384582 -0.000899007 13 1 -0.000447192 0.000881009 0.000201227 14 1 -0.002684947 0.005643503 -0.004354519 15 1 0.000044922 0.000246792 -0.000096773 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754195 RMS 0.002527369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013923488 RMS 0.002663296 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 8 DE= 5.58D-04 DEPred=-4.52D-04 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.63D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75752. Iteration 1 RMS(Cart)= 0.08514277 RMS(Int)= 0.00783573 Iteration 2 RMS(Cart)= 0.00848213 RMS(Int)= 0.00007208 Iteration 3 RMS(Cart)= 0.00008201 RMS(Int)= 0.00003339 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83714 0.00297 -0.00969 0.00000 -0.00969 2.82746 R2 2.07460 -0.00034 0.01475 0.00000 0.01475 2.08934 R3 2.05605 0.00748 0.01674 0.00000 0.01674 2.07279 R4 2.06700 -0.00001 0.00905 0.00000 0.00905 2.07605 R5 2.51069 0.01392 0.00210 0.00000 0.00210 2.51279 R6 2.05781 0.00074 0.00129 0.00000 0.00129 2.05909 R7 2.85423 0.00270 0.00798 0.00000 0.00798 2.86221 R8 2.06162 -0.00002 0.00025 0.00000 0.00025 2.06187 R9 2.89788 0.00018 -0.00046 0.00000 -0.00046 2.89742 R10 2.07189 0.00074 -0.00118 0.00000 -0.00118 2.07071 R11 2.08553 -0.00172 -0.00193 0.00000 -0.00193 2.08359 R12 2.07027 0.00003 -0.00006 0.00000 -0.00006 2.07020 R13 2.06753 0.00160 0.00064 0.00000 0.00064 2.06817 R14 2.07651 -0.00141 -0.00037 0.00000 -0.00037 2.07614 A1 1.94357 -0.00074 -0.00198 0.00000 -0.00197 1.94160 A2 1.93901 0.00107 0.00149 0.00000 0.00150 1.94051 A3 1.95801 0.00031 0.00986 0.00000 0.00987 1.96788 A4 1.87154 -0.00102 -0.01630 0.00000 -0.01629 1.85524 A5 1.87743 0.00047 0.00454 0.00000 0.00455 1.88198 A6 1.87010 -0.00015 0.00122 0.00000 0.00123 1.87132 A7 2.18241 0.00751 0.02618 0.00000 0.02632 2.20873 A8 2.03658 -0.00491 -0.02023 0.00000 -0.02009 2.01649 A9 2.06354 -0.00255 -0.00584 0.00000 -0.00570 2.05785 A10 2.18994 0.00685 0.02518 0.00000 0.02520 2.21513 A11 2.06270 -0.00256 -0.01107 0.00000 -0.01105 2.05165 A12 2.03048 -0.00428 -0.01412 0.00000 -0.01411 2.01638 A13 1.96980 -0.00000 -0.00304 0.00000 -0.00304 1.96676 A14 1.91652 0.00084 0.00722 0.00000 0.00722 1.92374 A15 1.91468 0.00015 0.00216 0.00000 0.00217 1.91684 A16 1.91290 -0.00091 -0.00358 0.00000 -0.00359 1.90931 A17 1.90377 -0.00019 -0.00292 0.00000 -0.00292 1.90085 A18 1.84176 0.00011 0.00028 0.00000 0.00029 1.84205 A19 1.94234 0.00023 0.00055 0.00000 0.00055 1.94289 A20 1.94061 -0.00022 -0.00016 0.00000 -0.00016 1.94044 A21 1.93745 0.00011 0.00014 0.00000 0.00014 1.93759 A22 1.88295 -0.00012 -0.00254 0.00000 -0.00254 1.88041 A23 1.88031 -0.00004 0.00179 0.00000 0.00179 1.88210 A24 1.87743 0.00003 0.00020 0.00000 0.00020 1.87762 D1 2.36387 0.00095 -0.15448 0.00000 -0.15446 2.20942 D2 -0.73807 -0.00035 -0.21128 0.00000 -0.21130 -0.94937 D3 -1.83436 -0.00012 -0.17529 0.00000 -0.17527 -2.00962 D4 1.34689 -0.00142 -0.23209 0.00000 -0.23211 1.11478 D5 0.25847 0.00064 -0.16587 0.00000 -0.16585 0.09262 D6 -2.84347 -0.00066 -0.22267 0.00000 -0.22270 -3.06617 D7 0.02108 -0.00072 -0.03109 0.00000 -0.03106 -0.00998 D8 -3.10812 -0.00139 -0.05110 0.00000 -0.05106 3.12400 D9 3.12246 0.00055 0.02675 0.00000 0.02671 -3.13402 D10 -0.00674 -0.00012 0.00674 0.00000 0.00671 -0.00003 D11 -2.84141 -0.00002 -0.00878 0.00000 -0.00878 -2.85018 D12 -0.70157 -0.00058 -0.01026 0.00000 -0.01026 -0.71183 D13 1.31501 0.00011 -0.00451 0.00000 -0.00451 1.31050 D14 0.28800 0.00065 0.01088 0.00000 0.01088 0.29889 D15 2.42784 0.00009 0.00940 0.00000 0.00940 2.43724 D16 -1.83876 0.00078 0.01515 0.00000 0.01515 -1.82361 D17 -3.12800 0.00020 -0.03480 0.00000 -0.03480 3.12038 D18 -1.02836 0.00005 -0.03776 0.00000 -0.03776 -1.06612 D19 1.06102 0.00002 -0.03753 0.00000 -0.03753 1.02348 D20 1.01333 -0.00022 -0.03938 0.00000 -0.03938 0.97395 D21 3.11296 -0.00037 -0.04233 0.00000 -0.04233 3.07063 D22 -1.08084 -0.00040 -0.04210 0.00000 -0.04210 -1.12295 D23 -0.99510 0.00025 -0.03616 0.00000 -0.03616 -1.03126 D24 1.10454 0.00010 -0.03912 0.00000 -0.03912 1.06542 D25 -3.08927 0.00007 -0.03889 0.00000 -0.03889 -3.12816 Item Value Threshold Converged? Maximum Force 0.013923 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.430335 0.001800 NO RMS Displacement 0.089071 0.001200 NO Predicted change in Energy=-3.318995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029395 -0.069845 0.001512 2 6 0 0.034535 0.134687 1.482312 3 6 0 1.135242 0.209570 2.224586 4 6 0 2.566690 0.093345 1.743427 5 6 0 3.553701 -0.180338 2.884370 6 1 0 4.578000 -0.281455 2.509248 7 1 0 3.545763 0.632204 3.617504 8 1 0 3.296236 -1.107765 3.414102 9 1 0 2.650425 -0.699574 0.991776 10 1 0 2.864563 1.021507 1.228168 11 1 0 1.011341 0.379043 3.295291 12 1 0 -0.926776 0.246340 1.983006 13 1 0 -0.681206 -0.924649 -0.257093 14 1 0 -0.456626 0.806254 -0.501537 15 1 0 0.957576 -0.252210 -0.445199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496225 0.000000 3 C 2.525175 1.329711 0.000000 4 C 3.130584 2.545917 1.514617 0.000000 5 C 4.600180 3.801254 2.536984 1.533246 0.000000 6 H 5.249915 4.676627 3.489229 2.184565 1.095504 7 H 5.133229 4.139480 2.815929 2.181999 1.094429 8 H 4.876769 3.989259 2.796465 2.183130 1.098647 9 H 2.925512 2.789175 2.154564 1.095770 2.160423 10 H 3.327270 2.976591 2.154679 1.102591 2.159247 11 H 3.483334 2.073826 1.091092 2.215629 2.635404 12 H 2.198087 1.089624 2.076446 3.505012 4.590118 13 H 1.105633 2.158705 3.277905 3.948065 5.325150 14 H 1.096874 2.151255 3.212759 3.832563 5.340454 15 H 1.098599 2.171864 2.715246 2.738383 4.222684 6 7 8 9 10 6 H 0.000000 7 H 1.768762 0.000000 8 H 1.773264 1.769500 0.000000 9 H 2.488592 3.077290 2.539952 0.000000 10 H 2.504944 2.514860 3.081956 1.750388 0.000000 11 H 3.711492 2.567335 2.728637 3.025920 2.849595 12 H 5.555003 4.777456 4.659986 3.830621 3.942704 13 H 5.977088 5.941680 5.415833 3.565122 4.308828 14 H 5.966188 5.745948 5.751493 3.761817 3.750801 15 H 4.673016 4.897598 4.592985 2.265120 2.838857 11 12 13 14 15 11 H 0.000000 12 H 2.344355 0.000000 13 H 4.145330 2.539599 0.000000 14 H 4.093084 2.589884 1.762445 0.000000 15 H 3.793763 3.113763 1.781338 1.767339 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 2.180890 -0.568872 -0.065178 2 6 0 1.332852 0.663019 -0.020833 3 6 0 0.007912 0.709037 0.081875 4 6 0 -0.939661 -0.469648 0.164765 5 6 0 -2.392967 -0.082137 -0.132860 6 1 0 -3.054835 -0.953938 -0.087874 7 1 0 -2.761550 0.653931 0.588337 8 1 0 -2.485744 0.359477 -1.134556 9 1 0 -0.624362 -1.258511 -0.527329 10 1 0 -0.888678 -0.920533 1.169658 11 1 0 -0.461583 1.693285 0.118117 12 1 0 1.874199 1.607713 -0.062983 13 1 0 2.847327 -0.564944 -0.947374 14 1 0 2.834055 -0.632274 0.813735 15 1 0 1.587023 -1.492599 -0.096342 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0970131 2.4025098 2.1502464 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 170.3271389420 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= 2.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000211 0.000465 0.000434 Ang= 0.08 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001090 -0.001477 -0.001560 Ang= -0.28 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -196.536377870 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0103 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 -0.000244751 -0.005598486 -0.006146291 2 6 -0.006296450 0.000020797 -0.002331955 3 6 0.007575237 0.000487631 0.005508305 4 6 -0.000040587 0.002284866 0.000496261 5 6 -0.000132564 -0.002782180 -0.000175068 6 1 0.000042949 0.000060362 -0.000011380 7 1 -0.000208075 0.001058433 0.000977825 8 1 0.000479625 0.001071762 -0.000638907 9 1 0.000074196 -0.000949361 -0.000870097 10 1 -0.000262829 -0.000783756 0.000810153 11 1 0.000617550 0.000402166 0.000099935 12 1 -0.000745839 -0.000005480 0.000086347 13 1 0.002616411 0.003282852 0.001028736 14 1 -0.000903814 0.001217336 -0.000356750 15 1 -0.002571060 0.000233059 0.001522885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007575237 RMS 0.002373969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010249697 RMS 0.001619245 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 8 11 ITU= 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00323 0.00514 0.01590 0.01995 Eigenvalues --- 0.03010 0.04066 0.05247 0.05414 0.05488 Eigenvalues --- 0.06672 0.07048 0.09410 0.12530 0.14072 Eigenvalues --- 0.15971 0.16000 0.16001 0.16009 0.16089 Eigenvalues --- 0.16120 0.16439 0.21540 0.22064 0.22570 Eigenvalues --- 0.29163 0.31029 0.31650 0.32512 0.33417 Eigenvalues --- 0.33613 0.33832 0.34150 0.34189 0.34704 Eigenvalues --- 0.34809 0.35153 0.40903 7.59930 RFO step: Lambda=-1.00178560D-04 EMin= 5.49551855D-04 Quartic linear search produced a step of 0.00741. Iteration 1 RMS(Cart)= 0.05585503 RMS(Int)= 0.00178274 Iteration 2 RMS(Cart)= 0.00200555 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82746 0.00408 0.00002 0.00051 0.00054 2.82799 R2 2.08934 -0.00432 -0.00003 -0.00236 -0.00239 2.08695 R3 2.07279 0.00149 -0.00004 -0.00583 -0.00587 2.06692 R4 2.07605 -0.00297 -0.00002 -0.00372 -0.00374 2.07231 R5 2.51279 0.01025 -0.00000 -0.00405 -0.00405 2.50874 R6 2.05909 0.00070 -0.00000 -0.00049 -0.00050 2.05860 R7 2.86221 -0.00023 -0.00002 -0.00176 -0.00178 2.86043 R8 2.06187 0.00009 -0.00000 -0.00009 -0.00009 2.06178 R9 2.89742 0.00034 0.00000 0.00051 0.00051 2.89792 R10 2.07071 0.00129 0.00000 -0.00129 -0.00129 2.06942 R11 2.08359 -0.00111 0.00000 0.00104 0.00105 2.08464 R12 2.07020 0.00004 0.00000 0.00005 0.00005 2.07026 R13 2.06817 0.00144 -0.00000 -0.00068 -0.00069 2.06748 R14 2.07614 -0.00132 0.00000 0.00048 0.00048 2.07662 A1 1.94160 0.00005 0.00000 0.00253 0.00254 1.94413 A2 1.94051 -0.00035 -0.00000 0.00113 0.00112 1.94163 A3 1.96788 -0.00032 -0.00002 0.00196 0.00194 1.96982 A4 1.85524 0.00010 0.00004 -0.00053 -0.00050 1.85475 A5 1.88198 0.00004 -0.00001 -0.00365 -0.00366 1.87832 A6 1.87132 0.00054 -0.00000 -0.00185 -0.00185 1.86947 A7 2.20873 0.00145 -0.00006 -0.00208 -0.00215 2.20658 A8 2.01649 -0.00101 0.00005 0.00176 0.00181 2.01830 A9 2.05785 -0.00044 0.00001 0.00038 0.00039 2.05824 A10 2.21513 0.00065 -0.00006 -0.00175 -0.00181 2.21333 A11 2.05165 0.00032 0.00003 0.00099 0.00102 2.05267 A12 2.01638 -0.00096 0.00003 0.00074 0.00078 2.01715 A13 1.96676 0.00008 0.00001 -0.00006 -0.00006 1.96670 A14 1.92374 0.00010 -0.00002 0.00208 0.00207 1.92581 A15 1.91684 -0.00014 -0.00001 -0.00286 -0.00286 1.91398 A16 1.90931 -0.00026 0.00001 0.00051 0.00052 1.90983 A17 1.90085 0.00010 0.00001 -0.00048 -0.00048 1.90037 A18 1.84205 0.00012 -0.00000 0.00084 0.00084 1.84289 A19 1.94289 -0.00000 -0.00000 -0.00013 -0.00013 1.94276 A20 1.94044 -0.00021 0.00000 0.00002 0.00002 1.94047 A21 1.93759 0.00021 -0.00000 -0.00026 -0.00026 1.93733 A22 1.88041 0.00010 0.00001 -0.00041 -0.00040 1.88000 A23 1.88210 -0.00009 -0.00000 0.00063 0.00062 1.88273 A24 1.87762 -0.00001 -0.00000 0.00017 0.00017 1.87779 D1 2.20942 -0.00015 0.00037 -0.09064 -0.09027 2.11915 D2 -0.94937 0.00002 0.00050 -0.08657 -0.08607 -1.03544 D3 -2.00962 -0.00022 0.00042 -0.08893 -0.08851 -2.09814 D4 1.11478 -0.00005 0.00055 -0.08486 -0.08431 1.03047 D5 0.09262 -0.00000 0.00039 -0.08914 -0.08875 0.00387 D6 -3.06617 0.00017 0.00053 -0.08507 -0.08454 3.13248 D7 -0.00998 0.00018 0.00007 0.00248 0.00255 -0.00742 D8 3.12400 0.00019 0.00012 0.00061 0.00073 3.12474 D9 -3.13402 0.00002 -0.00006 -0.00168 -0.00175 -3.13576 D10 -0.00003 0.00002 -0.00002 -0.00355 -0.00357 -0.00360 D11 -2.85018 0.00043 0.00002 0.06307 0.06309 -2.78709 D12 -0.71183 0.00022 0.00002 0.06521 0.06524 -0.64660 D13 1.31050 0.00034 0.00001 0.06577 0.06578 1.37628 D14 0.29889 0.00042 -0.00003 0.06490 0.06488 0.36376 D15 2.43724 0.00021 -0.00002 0.06705 0.06702 2.50426 D16 -1.82361 0.00033 -0.00004 0.06760 0.06756 -1.75605 D17 3.12038 0.00010 0.00008 -0.01186 -0.01178 3.10860 D18 -1.06612 0.00009 0.00009 -0.01245 -0.01236 -1.07848 D19 1.02348 0.00007 0.00009 -0.01240 -0.01231 1.01118 D20 0.97395 0.00011 0.00009 -0.01487 -0.01477 0.95918 D21 3.07063 0.00009 0.00010 -0.01546 -0.01536 3.05527 D22 -1.12295 0.00008 0.00010 -0.01540 -0.01530 -1.13825 D23 -1.03126 0.00005 0.00009 -0.01588 -0.01579 -1.04705 D24 1.06542 0.00003 0.00009 -0.01647 -0.01637 1.04904 D25 -3.12816 0.00002 0.00009 -0.01641 -0.01632 3.13870 Item Value Threshold Converged? Maximum Force 0.010250 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.159902 0.001800 NO RMS Displacement 0.055900 0.001200 NO Predicted change in Energy=-5.382716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022170 -0.089515 0.008751 2 6 0 0.037825 0.154610 1.483994 3 6 0 1.136376 0.248749 2.223422 4 6 0 2.566361 0.121931 1.743551 5 6 0 3.543471 -0.210614 2.877718 6 1 0 4.565192 -0.329991 2.500849 7 1 0 3.557398 0.581361 3.632411 8 1 0 3.258639 -1.144650 3.381736 9 1 0 2.639691 -0.643243 0.963583 10 1 0 2.882260 1.064324 1.264976 11 1 0 1.013034 0.446071 3.289363 12 1 0 -0.923833 0.275763 1.981232 13 1 0 -0.596589 -1.003244 -0.225280 14 1 0 -0.527539 0.731038 -0.508572 15 1 0 0.969953 -0.195475 -0.446261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496508 0.000000 3 C 2.522186 1.327566 0.000000 4 C 3.123257 2.542033 1.513676 0.000000 5 C 4.578148 3.790173 2.536380 1.533514 0.000000 6 H 5.226114 4.665392 3.488364 2.184733 1.095533 7 H 5.137537 4.145504 2.820855 2.181977 1.094066 8 H 4.822245 3.957669 2.790565 2.183375 1.098902 9 H 2.881636 2.770758 2.154715 1.095088 2.160532 10 H 3.368258 2.994387 2.152182 1.103146 2.159538 11 H 3.481510 2.072520 1.091045 2.215271 2.646469 12 H 2.199342 1.089362 2.074572 3.501658 4.582254 13 H 1.104368 2.159797 3.250661 3.891859 5.234210 14 H 1.093767 2.149936 3.234966 3.874956 5.378363 15 H 1.096619 2.171936 2.711501 2.728468 4.203815 6 7 8 9 10 6 H 0.000000 7 H 1.768231 0.000000 8 H 1.773897 1.769522 0.000000 9 H 2.483720 3.076439 2.545971 0.000000 10 H 2.510728 2.508747 3.082515 1.750846 0.000000 11 H 3.720464 2.570948 2.753482 3.040044 2.823895 12 H 5.546740 4.785520 4.633794 3.818230 3.952365 13 H 5.876141 5.886285 5.281415 3.466483 4.312550 14 H 6.009850 5.818663 5.743504 3.753296 3.857885 15 H 4.650730 4.892229 4.559888 2.230736 2.858731 11 12 13 14 15 11 H 0.000000 12 H 2.343429 0.000000 13 H 4.128451 2.571311 0.000000 14 H 4.108391 2.561923 1.758623 0.000000 15 H 3.790557 3.114677 1.776339 1.762041 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 2.169762 -0.574789 -0.077541 2 6 0 1.330427 0.663075 -0.025132 3 6 0 0.009558 0.715305 0.097381 4 6 0 -0.938841 -0.459781 0.201917 5 6 0 -2.381795 -0.089341 -0.161846 6 1 0 -3.041865 -0.962218 -0.110981 7 1 0 -2.779113 0.668682 0.519711 8 1 0 -2.438913 0.317739 -1.180969 9 1 0 -0.600624 -1.280171 -0.439790 10 1 0 -0.921366 -0.860623 1.229511 11 1 0 -0.456026 1.701246 0.136502 12 1 0 1.875087 1.604715 -0.083177 13 1 0 2.754886 -0.625399 -1.012793 14 1 0 2.896167 -0.596055 0.739900 15 1 0 1.577099 -1.494728 -0.006581 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8915964 2.4170665 2.1649575 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 170.4944735279 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= 2.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999955 0.009455 -0.000162 0.000416 Ang= 1.08 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) = -196.536428783 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0102 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 0.000183731 -0.006074526 -0.005215574 2 6 -0.007976142 -0.000404024 -0.003934160 3 6 0.009439585 0.000891954 0.006632589 4 6 0.000416732 0.002751190 0.000804563 5 6 -0.000255579 -0.003012870 -0.000300092 6 1 0.000042768 0.000066802 -0.000008900 7 1 -0.000234079 0.001161659 0.001230974 8 1 0.000628133 0.001194739 -0.000733582 9 1 0.000009663 -0.001025994 -0.000850640 10 1 -0.000119097 -0.001005209 0.000870141 11 1 0.000770094 0.000405466 0.000192046 12 1 -0.001011584 -0.000122396 -0.000013043 13 1 0.001475122 0.002716748 0.000959033 14 1 -0.001920622 0.002573678 -0.000981654 15 1 -0.001448726 -0.000117218 0.001348300 ------------------------------------------------------------------- Cartesian Forces: Max 0.009439585 RMS 0.002713223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013318851 RMS 0.001984290 Search for a local minimum. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 12 DE= -5.09D-05 DEPred=-5.38D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.1213D-01 8.1290D-01 Trust test= 9.46D-01 RLast= 2.71D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00288 0.00324 0.01599 0.02009 Eigenvalues --- 0.03008 0.04057 0.05248 0.05413 0.05489 Eigenvalues --- 0.06663 0.07086 0.09464 0.12530 0.14061 Eigenvalues --- 0.15964 0.15999 0.16003 0.16020 0.16062 Eigenvalues --- 0.16165 0.16421 0.21797 0.22047 0.27510 Eigenvalues --- 0.29162 0.30132 0.31966 0.32521 0.32655 Eigenvalues --- 0.33611 0.33829 0.34153 0.34189 0.34653 Eigenvalues --- 0.34768 0.36422 0.39549 6.52170 RFO step: Lambda=-1.06240312D-04 EMin= 8.12324846D-04 Quartic linear search produced a step of 0.02610. Iteration 1 RMS(Cart)= 0.03627260 RMS(Int)= 0.00044556 Iteration 2 RMS(Cart)= 0.00067156 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82799 0.00405 0.00001 0.00245 0.00246 2.83045 R2 2.08695 -0.00322 -0.00006 -0.00100 -0.00106 2.08589 R3 2.06692 0.00328 -0.00015 -0.00201 -0.00217 2.06475 R4 2.07231 -0.00186 -0.00010 -0.00097 -0.00107 2.07124 R5 2.50874 0.01332 -0.00011 -0.00087 -0.00097 2.50776 R6 2.05860 0.00087 -0.00001 -0.00065 -0.00066 2.05794 R7 2.86043 0.00013 -0.00005 -0.00158 -0.00162 2.85881 R8 2.06178 0.00017 -0.00000 -0.00014 -0.00014 2.06163 R9 2.89792 0.00038 0.00001 0.00050 0.00051 2.89843 R10 2.06942 0.00132 -0.00003 -0.00098 -0.00102 2.06840 R11 2.08464 -0.00127 0.00003 0.00069 0.00072 2.08536 R12 2.07026 0.00003 0.00000 0.00006 0.00006 2.07032 R13 2.06748 0.00169 -0.00002 -0.00021 -0.00022 2.06726 R14 2.07662 -0.00151 0.00001 0.00005 0.00007 2.07669 A1 1.94413 -0.00026 0.00007 -0.00005 0.00002 1.94415 A2 1.94163 -0.00063 0.00003 0.00058 0.00061 1.94224 A3 1.96982 -0.00051 0.00005 -0.00057 -0.00052 1.96930 A4 1.85475 0.00026 -0.00001 0.00247 0.00245 1.85720 A5 1.87832 0.00039 -0.00010 -0.00082 -0.00091 1.87740 A6 1.86947 0.00086 -0.00005 -0.00152 -0.00157 1.86790 A7 2.20658 0.00263 -0.00006 -0.00151 -0.00157 2.20501 A8 2.01830 -0.00183 0.00005 0.00154 0.00159 2.01988 A9 2.05824 -0.00080 0.00001 0.00000 0.00001 2.05825 A10 2.21333 0.00182 -0.00005 -0.00051 -0.00056 2.21277 A11 2.05267 -0.00010 0.00003 0.00070 0.00072 2.05339 A12 2.01715 -0.00172 0.00002 -0.00019 -0.00017 2.01699 A13 1.96670 -0.00003 -0.00000 0.00069 0.00068 1.96738 A14 1.92581 0.00010 0.00005 0.00180 0.00185 1.92766 A15 1.91398 0.00004 -0.00007 -0.00224 -0.00231 1.91167 A16 1.90983 -0.00024 0.00001 -0.00009 -0.00008 1.90975 A17 1.90037 -0.00000 -0.00001 -0.00094 -0.00095 1.89942 A18 1.84289 0.00014 0.00002 0.00075 0.00077 1.84366 A19 1.94276 -0.00002 -0.00000 -0.00006 -0.00006 1.94270 A20 1.94047 -0.00018 0.00000 -0.00016 -0.00015 1.94031 A21 1.93733 0.00023 -0.00001 -0.00010 -0.00011 1.93722 A22 1.88000 0.00011 -0.00001 -0.00016 -0.00017 1.87983 A23 1.88273 -0.00012 0.00002 0.00042 0.00044 1.88316 A24 1.87779 -0.00004 0.00000 0.00007 0.00008 1.87787 D1 2.11915 0.00006 -0.00236 0.01779 0.01543 2.13457 D2 -1.03544 0.00020 -0.00225 0.02059 0.01835 -1.01709 D3 -2.09814 -0.00019 -0.00231 0.02124 0.01893 -2.07921 D4 1.03047 -0.00005 -0.00220 0.02404 0.02184 1.05231 D5 0.00387 0.00011 -0.00232 0.01929 0.01697 0.02084 D6 3.13248 0.00025 -0.00221 0.02209 0.01989 -3.13082 D7 -0.00742 0.00018 0.00007 0.00008 0.00015 -0.00727 D8 3.12474 0.00019 0.00002 0.00023 0.00025 3.12499 D9 -3.13576 0.00004 -0.00005 -0.00279 -0.00284 -3.13860 D10 -0.00360 0.00005 -0.00009 -0.00264 -0.00273 -0.00634 D11 -2.78709 0.00043 0.00165 0.05505 0.05669 -2.73040 D12 -0.64660 0.00017 0.00170 0.05673 0.05844 -0.58816 D13 1.37628 0.00043 0.00172 0.05737 0.05908 1.43536 D14 0.36376 0.00041 0.00169 0.05490 0.05659 0.42036 D15 2.50426 0.00015 0.00175 0.05659 0.05834 2.56260 D16 -1.75605 0.00041 0.00176 0.05722 0.05898 -1.69707 D17 3.10860 0.00007 -0.00031 0.00405 0.00374 3.11234 D18 -1.07848 0.00009 -0.00032 0.00370 0.00338 -1.07511 D19 1.01118 0.00008 -0.00032 0.00362 0.00330 1.01448 D20 0.95918 0.00014 -0.00039 0.00132 0.00093 0.96011 D21 3.05527 0.00015 -0.00040 0.00098 0.00057 3.05585 D22 -1.13825 0.00014 -0.00040 0.00089 0.00049 -1.13776 D23 -1.04705 0.00011 -0.00041 0.00100 0.00058 -1.04647 D24 1.04904 0.00012 -0.00043 0.00065 0.00022 1.04927 D25 3.13870 0.00011 -0.00043 0.00057 0.00014 3.13885 Item Value Threshold Converged? Maximum Force 0.013319 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.112337 0.001800 NO RMS Displacement 0.036332 0.001200 NO Predicted change in Energy=-5.429614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017622 -0.112411 0.015064 2 6 0 0.038893 0.160875 1.486647 3 6 0 1.136612 0.277709 2.223144 4 6 0 2.566223 0.152829 1.744360 5 6 0 3.536579 -0.228619 2.869260 6 1 0 4.558890 -0.341590 2.491923 7 1 0 3.553455 0.535048 3.652361 8 1 0 3.242610 -1.178276 3.337659 9 1 0 2.636386 -0.583797 0.937827 10 1 0 2.892127 1.109916 1.302165 11 1 0 1.013041 0.494337 3.285225 12 1 0 -0.923205 0.281296 1.982447 13 1 0 -0.597468 -1.026035 -0.202780 14 1 0 -0.511456 0.701706 -0.520808 15 1 0 0.975005 -0.235875 -0.433020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497810 0.000000 3 C 2.521917 1.327051 0.000000 4 C 3.120428 2.540449 1.512818 0.000000 5 C 4.559856 3.781155 2.536470 1.533784 0.000000 6 H 5.208821 4.657620 3.488232 2.184953 1.095566 7 H 5.138261 4.145175 2.819578 2.182014 1.093947 8 H 4.775439 3.934892 2.792358 2.183561 1.098937 9 H 2.849114 2.757301 2.154891 1.094549 2.160309 10 H 3.408424 3.012583 2.150024 1.103524 2.159348 11 H 3.482006 2.072449 1.090970 2.214332 2.657807 12 H 2.201291 1.089014 2.073835 3.499899 4.575601 13 H 1.103805 2.160526 3.254517 3.897437 5.211875 14 H 1.092620 2.150641 3.228804 3.860617 5.361405 15 H 1.096052 2.172289 2.710183 2.724712 4.179327 6 7 8 9 10 6 H 0.000000 7 H 1.768052 0.000000 8 H 1.774234 1.769503 0.000000 9 H 2.483929 3.075959 2.545605 0.000000 10 H 2.510078 2.508237 3.082515 1.751231 0.000000 11 H 3.728424 2.567129 2.787716 3.050885 2.800434 12 H 5.540840 4.784714 4.617462 3.809239 3.963099 13 H 5.858149 5.876160 5.225330 3.457509 4.359406 14 H 5.989443 5.828089 5.702202 3.699871 3.882557 15 H 4.627170 4.892144 4.499797 2.181847 2.915027 11 12 13 14 15 11 H 0.000000 12 H 2.343430 0.000000 13 H 4.131761 2.567184 0.000000 14 H 4.105239 2.571492 1.758871 0.000000 15 H 3.789460 3.115309 1.774833 1.759640 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 2.161296 -0.581033 -0.087730 2 6 0 1.329038 0.662940 -0.030180 3 6 0 0.010752 0.721248 0.110492 4 6 0 -0.939657 -0.449213 0.234437 5 6 0 -2.371688 -0.096787 -0.186958 6 1 0 -3.033103 -0.967311 -0.116384 7 1 0 -2.788288 0.690005 0.448748 8 1 0 -2.399114 0.264973 -1.224283 9 1 0 -0.583145 -1.295914 -0.360571 10 1 0 -0.953052 -0.804542 1.279103 11 1 0 -0.450921 1.708892 0.150855 12 1 0 1.876188 1.601659 -0.103559 13 1 0 2.744699 -0.632190 -1.023363 14 1 0 2.885604 -0.611771 0.729736 15 1 0 1.562683 -1.496726 -0.020642 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6893135 2.4277371 2.1768074 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 170.5714485327 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= 2.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 0.006543 0.000795 0.000489 Ang= 0.76 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) = -196.536530397 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0102 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 0.000276774 -0.006404221 -0.004027163 2 6 -0.008153040 -0.001048649 -0.004996642 3 6 0.010003472 0.000945306 0.006762590 4 6 0.000760058 0.003216004 0.001154425 5 6 -0.000386596 -0.003075063 -0.000353303 6 1 0.000023255 0.000053498 -0.000029244 7 1 -0.000212070 0.001163740 0.001355826 8 1 0.000671558 0.001252640 -0.000695219 9 1 -0.000026370 -0.001031591 -0.000948620 10 1 -0.000068895 -0.001172103 0.000863179 11 1 0.000814281 0.000461345 0.000274155 12 1 -0.001258414 0.000051852 -0.000092514 13 1 0.001189692 0.002613479 0.000860880 14 1 -0.002423287 0.003046085 -0.001356109 15 1 -0.001210418 -0.000072323 0.001227759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010003472 RMS 0.002827877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014390161 RMS 0.002164417 Search for a local minimum. Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 12 13 DE= -1.02D-04 DEPred=-5.43D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 3.5676D-01 4.4898D-01 Trust test= 1.87D+00 RLast= 1.50D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00112 0.00322 0.01604 0.01968 Eigenvalues --- 0.03005 0.04074 0.05247 0.05414 0.05492 Eigenvalues --- 0.06702 0.07296 0.09440 0.12662 0.14029 Eigenvalues --- 0.15968 0.15999 0.16010 0.16043 0.16060 Eigenvalues --- 0.16151 0.16439 0.21952 0.22047 0.27301 Eigenvalues --- 0.29174 0.30701 0.32281 0.32522 0.33254 Eigenvalues --- 0.33612 0.33828 0.34155 0.34189 0.34728 Eigenvalues --- 0.34808 0.38810 0.90159 4.68830 RFO step: Lambda=-1.51122399D-04 EMin= 1.47538312D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12390965 RMS(Int)= 0.01524882 Iteration 2 RMS(Cart)= 0.03010929 RMS(Int)= 0.00029287 Iteration 3 RMS(Cart)= 0.00041589 RMS(Int)= 0.00000849 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83045 0.00347 0.00492 0.00388 0.00880 2.83925 R2 2.08589 -0.00296 -0.00213 -0.00185 -0.00397 2.08192 R3 2.06475 0.00403 -0.00434 -0.00278 -0.00711 2.05764 R4 2.07124 -0.00159 -0.00214 -0.00201 -0.00415 2.06709 R5 2.50776 0.01439 -0.00195 -0.00040 -0.00234 2.50542 R6 2.05794 0.00107 -0.00132 -0.00085 -0.00216 2.05577 R7 2.85881 0.00026 -0.00324 -0.00388 -0.00713 2.85169 R8 2.06163 0.00027 -0.00028 0.00005 -0.00023 2.06140 R9 2.89843 0.00042 0.00102 0.00159 0.00261 2.90104 R10 2.06840 0.00139 -0.00204 -0.00250 -0.00453 2.06386 R11 2.08536 -0.00138 0.00143 0.00148 0.00291 2.08827 R12 2.07032 0.00003 0.00012 0.00013 0.00025 2.07057 R13 2.06726 0.00178 -0.00045 -0.00024 -0.00069 2.06657 R14 2.07669 -0.00156 0.00013 0.00003 0.00016 2.07685 A1 1.94415 -0.00030 0.00004 -0.00051 -0.00048 1.94367 A2 1.94224 -0.00072 0.00122 -0.00009 0.00113 1.94337 A3 1.96930 -0.00042 -0.00104 0.00034 -0.00070 1.96860 A4 1.85720 0.00014 0.00491 0.00369 0.00858 1.86578 A5 1.87740 0.00047 -0.00183 -0.00103 -0.00286 1.87454 A6 1.86790 0.00094 -0.00315 -0.00230 -0.00545 1.86245 A7 2.20501 0.00366 -0.00314 0.00265 -0.00050 2.20451 A8 2.01988 -0.00251 0.00317 -0.00065 0.00252 2.02240 A9 2.05825 -0.00115 0.00002 -0.00200 -0.00198 2.05627 A10 2.21277 0.00277 -0.00111 0.00468 0.00357 2.21634 A11 2.05339 -0.00052 0.00144 -0.00049 0.00096 2.05435 A12 2.01699 -0.00226 -0.00033 -0.00421 -0.00454 2.01245 A13 1.96738 -0.00025 0.00137 0.00008 0.00142 1.96880 A14 1.92766 0.00012 0.00371 0.00432 0.00803 1.93569 A15 1.91167 0.00020 -0.00462 -0.00427 -0.00890 1.90277 A16 1.90975 -0.00015 -0.00016 0.00008 -0.00011 1.90964 A17 1.89942 0.00000 -0.00190 -0.00234 -0.00427 1.89515 A18 1.84366 0.00010 0.00154 0.00217 0.00373 1.84738 A19 1.94270 -0.00007 -0.00012 -0.00077 -0.00089 1.94181 A20 1.94031 -0.00013 -0.00031 0.00017 -0.00014 1.94017 A21 1.93722 0.00026 -0.00022 -0.00003 -0.00025 1.93697 A22 1.87983 0.00012 -0.00034 -0.00021 -0.00055 1.87928 A23 1.88316 -0.00012 0.00087 0.00077 0.00165 1.88481 A24 1.87787 -0.00006 0.00015 0.00011 0.00027 1.87813 D1 2.13457 0.00022 0.03086 0.02108 0.05193 2.18650 D2 -1.01709 0.00026 0.03669 0.02170 0.05839 -0.95870 D3 -2.07921 -0.00028 0.03785 0.02533 0.06318 -2.01603 D4 1.05231 -0.00023 0.04369 0.02595 0.06965 1.12196 D5 0.02084 0.00012 0.03394 0.02254 0.05648 0.07732 D6 -3.13082 0.00017 0.03978 0.02316 0.06294 -3.06788 D7 -0.00727 0.00017 0.00030 -0.00050 -0.00021 -0.00748 D8 3.12499 0.00016 0.00050 -0.00200 -0.00150 3.12348 D9 -3.13860 0.00013 -0.00567 -0.00114 -0.00680 3.13778 D10 -0.00634 0.00012 -0.00547 -0.00264 -0.00810 -0.01444 D11 -2.73040 0.00043 0.11339 0.12504 0.23843 -2.49197 D12 -0.58816 0.00014 0.11688 0.12838 0.24528 -0.34288 D13 1.43536 0.00045 0.11817 0.13099 0.24914 1.68451 D14 0.42036 0.00044 0.11318 0.12650 0.23967 0.66003 D15 2.56260 0.00015 0.11667 0.12984 0.24653 2.80913 D16 -1.69707 0.00046 0.11796 0.13244 0.25039 -1.44668 D17 3.11234 0.00002 0.00748 0.00470 0.01217 3.12451 D18 -1.07511 0.00004 0.00676 0.00402 0.01078 -1.06433 D19 1.01448 0.00005 0.00660 0.00426 0.01085 1.02533 D20 0.96011 0.00015 0.00187 -0.00098 0.00089 0.96100 D21 3.05585 0.00017 0.00115 -0.00166 -0.00051 3.05534 D22 -1.13776 0.00018 0.00099 -0.00142 -0.00043 -1.13819 D23 -1.04647 0.00011 0.00117 -0.00232 -0.00115 -1.04762 D24 1.04927 0.00013 0.00045 -0.00299 -0.00254 1.04672 D25 3.13885 0.00014 0.00029 -0.00276 -0.00247 3.13638 Item Value Threshold Converged? Maximum Force 0.014390 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.483072 0.001800 NO RMS Displacement 0.151707 0.001200 NO Predicted change in Energy=-4.195694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001400 -0.208049 0.046055 2 6 0 0.048616 0.186217 1.495098 3 6 0 1.141061 0.396264 2.216359 4 6 0 2.572067 0.279213 1.751877 5 6 0 3.500919 -0.302235 2.826997 6 1 0 4.528607 -0.392107 2.457762 7 1 0 3.522080 0.333712 3.716405 8 1 0 3.164142 -1.300472 3.139970 9 1 0 2.639566 -0.328166 0.846711 10 1 0 2.942671 1.281662 1.470957 11 1 0 1.011737 0.695521 3.257354 12 1 0 -0.914748 0.310509 1.984933 13 1 0 -0.592986 -1.123836 -0.101547 14 1 0 -0.458971 0.569497 -0.561472 15 1 0 0.993907 -0.390617 -0.375988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502465 0.000000 3 C 2.524726 1.325810 0.000000 4 C 3.123393 2.538186 1.509047 0.000000 5 C 4.470922 3.732416 2.535687 1.535164 0.000000 6 H 5.132817 4.618603 3.486441 2.185633 1.095697 7 H 5.114701 4.125641 2.814836 2.182857 1.093583 8 H 4.557262 3.823918 2.797290 2.184665 1.099022 9 H 2.759601 2.719930 2.155517 1.092150 2.159660 10 H 3.591749 3.094533 2.141343 1.105064 2.158521 11 H 3.485636 2.071844 1.090848 2.207805 2.716017 12 H 2.206236 1.087869 2.070571 3.494736 4.536810 13 H 1.101702 2.162676 3.269604 3.926995 5.100143 14 H 1.088856 2.152680 3.210367 3.824009 5.284162 15 H 1.093856 2.174230 2.713135 2.732595 4.068419 6 7 8 9 10 6 H 0.000000 7 H 1.767510 0.000000 8 H 1.775472 1.769451 0.000000 9 H 2.483556 3.074420 2.545506 0.000000 10 H 2.508083 2.505267 3.082543 1.753027 0.000000 11 H 3.767048 2.577490 2.937791 3.083660 2.695047 12 H 5.508843 4.762770 4.535055 3.786371 4.010859 13 H 5.772019 5.799567 4.965345 3.461456 4.556321 14 H 5.909009 5.848470 5.506761 3.519902 4.026054 15 H 4.530369 4.864565 4.230806 2.051119 3.163132 11 12 13 14 15 11 H 0.000000 12 H 2.340649 0.000000 13 H 4.143357 2.552308 0.000000 14 H 4.094178 2.599805 1.759792 0.000000 15 H 3.792253 3.115845 1.769508 1.751307 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 2.124632 -0.611787 -0.116389 2 6 0 1.321173 0.656560 -0.060257 3 6 0 0.015495 0.750124 0.150034 4 6 0 -0.952462 -0.386539 0.369762 5 6 0 -2.318105 -0.140449 -0.286886 6 1 0 -2.994407 -0.987479 -0.126544 7 1 0 -2.799229 0.751144 0.124825 8 1 0 -2.212437 0.009168 -1.370536 9 1 0 -0.537727 -1.328004 0.003113 10 1 0 -1.103748 -0.525959 1.455507 11 1 0 -0.423140 1.748450 0.179923 12 1 0 1.879443 1.578998 -0.204830 13 1 0 2.694137 -0.684840 -1.056642 14 1 0 2.847820 -0.659150 0.696239 15 1 0 1.504894 -1.509785 -0.038640 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7438553 2.4745296 2.2343313 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 170.8347063217 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= 2.85D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999350 0.035749 0.003946 0.002331 Ang= 4.13 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) = -196.536969990 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0101 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 0.000607468 -0.006981145 0.000366928 2 6 -0.008402703 -0.003332620 -0.008247934 3 6 0.011551978 0.001767891 0.006884172 4 6 0.001907646 0.004939865 0.002628192 5 6 -0.000757368 -0.003166467 -0.000557509 6 1 0.000000903 0.000050217 -0.000098967 7 1 -0.000184536 0.001034440 0.001792474 8 1 0.000813889 0.001467165 -0.000539093 9 1 -0.000101134 -0.001055682 -0.001567866 10 1 -0.000156230 -0.001986730 0.000619181 11 1 0.000863465 0.000353843 0.000586420 12 1 -0.002107543 0.000471333 -0.000304090 13 1 0.000254368 0.002165222 0.000484872 14 1 -0.004102684 0.004463325 -0.002843870 15 1 -0.000187518 -0.000190656 0.000797090 ------------------------------------------------------------------- Cartesian Forces: Max 0.011551978 RMS 0.003335616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017327055 RMS 0.002786117 Search for a local minimum. Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.40D-04 DEPred=-4.20D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 6.0000D-01 1.8571D+00 Trust test= 1.05D+00 RLast= 6.19D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00089 0.00323 0.01610 0.01952 Eigenvalues --- 0.03011 0.04063 0.05253 0.05425 0.05494 Eigenvalues --- 0.06724 0.07322 0.09424 0.12657 0.13979 Eigenvalues --- 0.15918 0.16000 0.16009 0.16036 0.16061 Eigenvalues --- 0.16141 0.16437 0.21835 0.22048 0.26819 Eigenvalues --- 0.29176 0.30524 0.32226 0.32295 0.33200 Eigenvalues --- 0.33613 0.33843 0.34155 0.34190 0.34704 Eigenvalues --- 0.34775 0.38796 1.10586 2.80227 RFO step: Lambda=-3.82880339D-04 EMin= 2.75689245D-04 Quartic linear search produced a step of 0.71893. Iteration 1 RMS(Cart)= 0.12944143 RMS(Int)= 0.01415437 Iteration 2 RMS(Cart)= 0.02783728 RMS(Int)= 0.00024842 Iteration 3 RMS(Cart)= 0.00034082 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83925 0.00140 0.00632 0.00474 0.01107 2.85032 R2 2.08192 -0.00200 -0.00286 -0.00342 -0.00628 2.07564 R3 2.05764 0.00651 -0.00511 0.00360 -0.00151 2.05613 R4 2.06709 -0.00045 -0.00298 -0.00115 -0.00413 2.06296 R5 2.50542 0.01733 -0.00169 0.00540 0.00371 2.50913 R6 2.05577 0.00178 -0.00156 0.00019 -0.00136 2.05441 R7 2.85169 0.00064 -0.00512 -0.00287 -0.00799 2.84370 R8 2.06140 0.00055 -0.00017 0.00023 0.00007 2.06147 R9 2.90104 0.00057 0.00188 0.00211 0.00399 2.90503 R10 2.06386 0.00188 -0.00326 -0.00036 -0.00362 2.06025 R11 2.08827 -0.00201 0.00209 -0.00096 0.00113 2.08940 R12 2.07057 0.00003 0.00018 0.00026 0.00044 2.07101 R13 2.06657 0.00206 -0.00049 0.00105 0.00056 2.06713 R14 2.07685 -0.00174 0.00011 -0.00121 -0.00110 2.07575 A1 1.94367 -0.00048 -0.00034 -0.00372 -0.00407 1.93960 A2 1.94337 -0.00092 0.00081 0.00100 0.00181 1.94518 A3 1.96860 -0.00016 -0.00050 0.00001 -0.00050 1.96810 A4 1.86578 -0.00027 0.00617 0.00208 0.00824 1.87403 A5 1.87454 0.00066 -0.00206 -0.00019 -0.00226 1.87228 A6 1.86245 0.00128 -0.00392 0.00108 -0.00284 1.85962 A7 2.20451 0.00656 -0.00036 0.00818 0.00781 2.21232 A8 2.02240 -0.00444 0.00181 -0.00475 -0.00294 2.01946 A9 2.05627 -0.00212 -0.00142 -0.00345 -0.00488 2.05139 A10 2.21634 0.00544 0.00257 0.00971 0.01228 2.22862 A11 2.05435 -0.00175 0.00069 -0.00217 -0.00148 2.05287 A12 2.01245 -0.00369 -0.00326 -0.00751 -0.01078 2.00167 A13 1.96880 -0.00092 0.00102 0.00018 0.00114 1.96994 A14 1.93569 0.00020 0.00577 0.00525 0.01101 1.94670 A15 1.90277 0.00059 -0.00640 -0.00446 -0.01088 1.89189 A16 1.90964 0.00019 -0.00008 0.00018 0.00005 1.90969 A17 1.89515 0.00009 -0.00307 -0.00215 -0.00527 1.88989 A18 1.84738 -0.00009 0.00268 0.00085 0.00357 1.85095 A19 1.94181 -0.00020 -0.00064 -0.00074 -0.00138 1.94043 A20 1.94017 0.00002 -0.00010 0.00009 -0.00001 1.94015 A21 1.93697 0.00028 -0.00018 -0.00031 -0.00048 1.93649 A22 1.87928 0.00014 -0.00040 0.00020 -0.00019 1.87909 A23 1.88481 -0.00011 0.00118 0.00072 0.00190 1.88671 A24 1.87813 -0.00013 0.00019 0.00009 0.00028 1.87842 D1 2.18650 0.00062 0.03733 0.07647 0.11380 2.30030 D2 -0.95870 0.00046 0.04198 0.06903 0.11102 -0.84768 D3 -2.01603 -0.00066 0.04542 0.07729 0.12271 -1.89331 D4 1.12196 -0.00082 0.05007 0.06985 0.11993 1.24189 D5 0.07732 0.00022 0.04060 0.07940 0.12000 0.19732 D6 -3.06788 0.00006 0.04525 0.07196 0.11721 -2.95066 D7 -0.00748 0.00018 -0.00015 -0.00567 -0.00583 -0.01331 D8 3.12348 0.00020 -0.00108 -0.00290 -0.00398 3.11950 D9 3.13778 0.00034 -0.00489 0.00189 -0.00300 3.13478 D10 -0.01444 0.00037 -0.00582 0.00466 -0.00116 -0.01560 D11 -2.49197 0.00039 0.17141 0.06199 0.23340 -2.25857 D12 -0.34288 0.00012 0.17634 0.06631 0.24269 -0.10019 D13 1.68451 0.00047 0.17912 0.06768 0.24676 1.93127 D14 0.66003 0.00036 0.17231 0.05925 0.23156 0.89159 D15 2.80913 0.00008 0.17724 0.06357 0.24085 3.04997 D16 -1.44668 0.00044 0.18001 0.06494 0.24492 -1.20176 D17 3.12451 -0.00008 0.00875 0.01560 0.02434 -3.13433 D18 -1.06433 -0.00003 0.00775 0.01542 0.02316 -1.04116 D19 1.02533 0.00000 0.00780 0.01539 0.02319 1.04852 D20 0.96100 0.00017 0.00064 0.00854 0.00918 0.97017 D21 3.05534 0.00023 -0.00036 0.00836 0.00800 3.06334 D22 -1.13819 0.00026 -0.00031 0.00833 0.00802 -1.13016 D23 -1.04762 0.00013 -0.00083 0.00861 0.00779 -1.03983 D24 1.04672 0.00018 -0.00183 0.00843 0.00661 1.05333 D25 3.13638 0.00021 -0.00177 0.00840 0.00663 -3.14017 Item Value Threshold Converged? Maximum Force 0.017327 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.496656 0.001800 NO RMS Displacement 0.153426 0.001200 NO Predicted change in Energy=-4.829530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017175 -0.304157 0.082053 2 6 0 0.062498 0.201568 1.502343 3 6 0 1.148597 0.502621 2.204298 4 6 0 2.584706 0.399655 1.766727 5 6 0 3.462483 -0.362785 2.772414 6 1 0 4.502397 -0.414903 2.430465 7 1 0 3.458854 0.126967 3.750526 8 1 0 3.097638 -1.389272 2.913072 9 1 0 2.671461 -0.065347 0.784454 10 1 0 2.990471 1.422380 1.657739 11 1 0 1.007178 0.878148 3.218698 12 1 0 -0.901700 0.333675 1.986862 13 1 0 -0.642010 -1.178303 -0.006163 14 1 0 -0.358735 0.456316 -0.599296 15 1 0 0.999058 -0.599450 -0.292719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508322 0.000000 3 C 2.536716 1.327774 0.000000 4 C 3.150507 2.543751 1.504819 0.000000 5 C 4.371685 3.673074 2.534907 1.537274 0.000000 6 H 5.064042 4.577570 3.484390 2.186685 1.095932 7 H 5.048635 4.073712 2.805214 2.184937 1.093879 8 H 4.322198 3.705807 2.807202 2.185741 1.098441 9 H 2.756018 2.719062 2.158162 1.090236 2.160132 10 H 3.782090 3.176091 2.130067 1.105663 2.156876 11 H 3.495210 2.072693 1.090884 2.196763 2.787043 12 H 2.208949 1.087147 2.068704 3.493971 4.488679 13 H 1.098379 2.162398 3.304227 4.005594 5.023188 14 H 1.088056 2.158522 3.183447 3.776920 5.161498 15 H 1.091671 2.177388 2.733499 2.784566 3.939481 6 7 8 9 10 6 H 0.000000 7 H 1.767813 0.000000 8 H 1.776415 1.769403 0.000000 9 H 2.486738 3.074826 2.542719 0.000000 10 H 2.501727 2.505442 3.081029 1.754345 0.000000 11 H 3.809179 2.618746 3.099133 3.096057 2.581905 12 H 5.473702 4.708256 4.452091 3.791106 4.054947 13 H 5.743245 5.712577 4.748832 3.583690 4.767288 14 H 5.793883 5.796845 5.262075 3.371793 4.152670 15 H 4.441078 4.788121 3.912154 2.059733 3.443517 11 12 13 14 15 11 H 0.000000 12 H 2.336169 0.000000 13 H 4.165158 2.515088 0.000000 14 H 4.076854 2.645385 1.761826 0.000000 15 H 3.809647 3.111284 1.763601 1.747064 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 2.090794 -0.650481 -0.110623 2 6 0 1.311580 0.640973 -0.108386 3 6 0 0.018236 0.788154 0.153502 4 6 0 -0.979797 -0.285753 0.492816 5 6 0 -2.251341 -0.213211 -0.368070 6 1 0 -2.961013 -1.001851 -0.093336 7 1 0 -2.758497 0.747919 -0.243187 8 1 0 -2.011074 -0.326477 -1.433910 9 1 0 -0.541492 -1.280463 0.408821 10 1 0 -1.271481 -0.168709 1.552869 11 1 0 -0.389951 1.799592 0.133386 12 1 0 1.882217 1.536427 -0.341673 13 1 0 2.701224 -0.743058 -1.019051 14 1 0 2.764998 -0.709884 0.741307 15 1 0 1.448235 -1.531598 -0.060662 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7648586 2.5215233 2.2948821 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 170.9042073196 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= 2.98D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998620 0.052107 0.006170 0.002289 Ang= 6.02 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) = -196.537428567 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0101 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 0.001177151 -0.005339360 0.004840113 2 6 -0.006453746 -0.004312752 -0.009375530 3 6 0.009260692 0.002076823 0.005692326 4 6 0.003151170 0.005837628 0.003660629 5 6 -0.000925259 -0.002576332 -0.000755435 6 1 -0.000055486 0.000055878 -0.000142145 7 1 -0.000246846 0.000630609 0.001765203 8 1 0.000761692 0.001337133 -0.000240830 9 1 -0.000583969 -0.001115007 -0.002736427 10 1 -0.000291102 -0.002522863 -0.000247965 11 1 0.000413241 -0.000175376 0.000897499 12 1 -0.002586674 0.000771125 -0.000340079 13 1 -0.000644320 0.001133166 0.000019041 14 1 -0.004510502 0.004731780 -0.003522128 15 1 0.001533959 -0.000532452 0.000485729 ------------------------------------------------------------------- Cartesian Forces: Max 0.009375530 RMS 0.003263097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014371221 RMS 0.002382584 Search for a local minimum. Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.59D-04 DEPred=-4.83D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 1.0091D+00 1.9715D+00 Trust test= 9.50D-01 RLast= 6.57D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00119 0.00326 0.01610 0.01964 Eigenvalues --- 0.03051 0.04100 0.05264 0.05447 0.05498 Eigenvalues --- 0.06730 0.07439 0.09469 0.12753 0.13947 Eigenvalues --- 0.15910 0.16004 0.16010 0.16039 0.16068 Eigenvalues --- 0.16206 0.16461 0.22005 0.22055 0.28653 Eigenvalues --- 0.29257 0.30433 0.32025 0.32511 0.33283 Eigenvalues --- 0.33645 0.33929 0.34162 0.34190 0.34663 Eigenvalues --- 0.34761 0.38321 0.84090 1.81119 RFO step: Lambda=-3.86392374D-04 EMin= 4.85764664D-04 Quartic linear search produced a step of 0.21960. Iteration 1 RMS(Cart)= 0.06088341 RMS(Int)= 0.00137148 Iteration 2 RMS(Cart)= 0.00190355 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85032 -0.00164 0.00243 -0.00501 -0.00258 2.84774 R2 2.07564 -0.00052 -0.00138 0.00341 0.00203 2.07767 R3 2.05613 0.00707 -0.00033 0.00924 0.00891 2.06504 R4 2.06296 0.00136 -0.00091 0.00552 0.00462 2.06758 R5 2.50913 0.01437 0.00082 0.00615 0.00696 2.51609 R6 2.05441 0.00224 -0.00030 0.00258 0.00228 2.05669 R7 2.84370 0.00124 -0.00175 0.00116 -0.00060 2.84310 R8 2.06147 0.00072 0.00001 0.00100 0.00101 2.06249 R9 2.90503 0.00042 0.00088 0.00133 0.00221 2.90724 R10 2.06025 0.00289 -0.00079 0.00367 0.00287 2.06312 R11 2.08940 -0.00242 0.00025 -0.00294 -0.00269 2.08671 R12 2.07101 -0.00001 0.00010 0.00012 0.00021 2.07122 R13 2.06713 0.00186 0.00012 0.00152 0.00165 2.06878 R14 2.07575 -0.00153 -0.00024 -0.00140 -0.00164 2.07412 A1 1.93960 -0.00030 -0.00089 -0.00441 -0.00532 1.93428 A2 1.94518 -0.00098 0.00040 -0.00175 -0.00136 1.94381 A3 1.96810 -0.00052 -0.00011 -0.00141 -0.00153 1.96657 A4 1.87403 -0.00064 0.00181 -0.00410 -0.00231 1.87172 A5 1.87228 0.00084 -0.00050 0.00288 0.00237 1.87466 A6 1.85962 0.00173 -0.00062 0.00931 0.00869 1.86830 A7 2.21232 0.00473 0.00172 0.00360 0.00531 2.21763 A8 2.01946 -0.00363 -0.00065 -0.00488 -0.00553 2.01393 A9 2.05139 -0.00110 -0.00107 0.00127 0.00020 2.05159 A10 2.22862 0.00345 0.00270 0.00249 0.00516 2.23378 A11 2.05287 -0.00121 -0.00033 -0.00072 -0.00106 2.05181 A12 2.00167 -0.00224 -0.00237 -0.00169 -0.00408 1.99759 A13 1.96994 -0.00120 0.00025 -0.00177 -0.00153 1.96842 A14 1.94670 -0.00033 0.00242 -0.00363 -0.00121 1.94549 A15 1.89189 0.00092 -0.00239 0.00265 0.00026 1.89215 A16 1.90969 0.00079 0.00001 0.00257 0.00258 1.91226 A17 1.88989 0.00020 -0.00116 0.00096 -0.00021 1.88968 A18 1.85095 -0.00031 0.00078 -0.00058 0.00021 1.85116 A19 1.94043 -0.00028 -0.00030 -0.00095 -0.00125 1.93918 A20 1.94015 0.00008 -0.00000 0.00025 0.00025 1.94041 A21 1.93649 0.00025 -0.00011 -0.00029 -0.00039 1.93610 A22 1.87909 0.00017 -0.00004 0.00116 0.00111 1.88020 A23 1.88671 -0.00007 0.00042 0.00014 0.00056 1.88727 A24 1.87842 -0.00015 0.00006 -0.00026 -0.00020 1.87822 D1 2.30030 0.00062 0.02499 -0.01503 0.00996 2.31026 D2 -0.84768 0.00050 0.02438 -0.01725 0.00713 -0.84056 D3 -1.89331 -0.00105 0.02695 -0.02436 0.00259 -1.89072 D4 1.24189 -0.00117 0.02634 -0.02658 -0.00024 1.24164 D5 0.19732 0.00012 0.02635 -0.01460 0.01174 0.20906 D6 -2.95066 -0.00000 0.02574 -0.01683 0.00891 -2.94175 D7 -0.01331 0.00030 -0.00128 0.00031 -0.00098 -0.01429 D8 3.11950 0.00049 -0.00087 0.01182 0.01095 3.13045 D9 3.13478 0.00042 -0.00066 0.00258 0.00192 3.13670 D10 -0.01560 0.00062 -0.00025 0.01410 0.01386 -0.00174 D11 -2.25857 0.00033 0.05125 0.04415 0.09540 -2.16318 D12 -0.10019 0.00022 0.05329 0.04342 0.09672 -0.00347 D13 1.93127 0.00021 0.05419 0.04226 0.09644 2.02770 D14 0.89159 0.00014 0.05085 0.03291 0.08376 0.97535 D15 3.04997 0.00003 0.05289 0.03218 0.08508 3.13505 D16 -1.20176 0.00002 0.05378 0.03102 0.08480 -1.11695 D17 -3.13433 -0.00037 0.00535 0.01142 0.01676 -3.11757 D18 -1.04116 -0.00028 0.00509 0.01242 0.01750 -1.02366 D19 1.04852 -0.00025 0.00509 0.01207 0.01716 1.06568 D20 0.97017 0.00033 0.00202 0.01548 0.01749 0.98767 D21 3.06334 0.00041 0.00176 0.01647 0.01823 3.08157 D22 -1.13016 0.00044 0.00176 0.01612 0.01789 -1.11228 D23 -1.03983 0.00017 0.00171 0.01428 0.01599 -1.02384 D24 1.05333 0.00026 0.00145 0.01528 0.01673 1.07006 D25 -3.14017 0.00029 0.00146 0.01493 0.01639 -3.12378 Item Value Threshold Converged? Maximum Force 0.014371 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.192554 0.001800 NO RMS Displacement 0.061097 0.001200 NO Predicted change in Energy=-2.286384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025709 -0.340466 0.099985 2 6 0 0.070314 0.213210 1.500834 3 6 0 1.154611 0.548724 2.196903 4 6 0 2.594836 0.446057 1.774125 5 6 0 3.443845 -0.388047 2.748940 6 1 0 4.491291 -0.424637 2.428266 7 1 0 3.418734 0.036098 3.757874 8 1 0 3.069809 -1.417980 2.812223 9 1 0 2.687196 0.036548 0.766305 10 1 0 3.018859 1.464690 1.730076 11 1 0 1.006111 0.947324 3.202022 12 1 0 -0.897734 0.355437 1.977449 13 1 0 -0.636975 -1.216144 0.046687 14 1 0 -0.356578 0.398622 -0.608361 15 1 0 1.010038 -0.652324 -0.261854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506958 0.000000 3 C 2.542074 1.331458 0.000000 4 C 3.165719 2.549925 1.504503 0.000000 5 C 4.324683 3.646915 2.534340 1.538444 0.000000 6 H 5.036805 4.562019 3.483446 2.186904 1.096045 7 H 5.003456 4.041969 2.797440 2.186809 1.094750 8 H 4.217087 3.657525 2.813277 2.185837 1.097575 9 H 2.769411 2.723750 2.158182 1.091755 2.164172 10 H 3.856778 3.211335 2.128930 1.104242 2.156695 11 H 3.498889 2.075736 1.091421 2.194130 2.816211 12 H 2.204971 1.088351 2.073075 3.499657 4.471832 13 H 1.099455 2.158206 3.308771 4.023873 4.963971 14 H 1.092770 2.159934 3.189941 3.793327 5.131621 15 H 1.094115 2.176993 2.740237 2.804146 3.880482 6 7 8 9 10 6 H 0.000000 7 H 1.769326 0.000000 8 H 1.776166 1.769279 0.000000 9 H 2.495910 3.079714 2.539257 0.000000 10 H 2.495011 2.512517 3.079517 1.754550 0.000000 11 H 3.824586 2.638191 3.163140 3.096495 2.546654 12 H 5.463821 4.680148 4.425297 3.797405 4.078154 13 H 5.709423 5.638244 4.629166 3.624528 4.835886 14 H 5.779333 5.783460 5.171128 3.359369 4.242448 15 H 4.405418 4.736449 3.778734 2.084350 3.533397 11 12 13 14 15 11 H 0.000000 12 H 2.339773 0.000000 13 H 4.163708 2.503138 0.000000 14 H 4.083750 2.642182 1.764987 0.000000 15 H 3.815406 3.109606 1.767977 1.758463 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 2.074561 -0.668267 -0.096268 2 6 0 1.309123 0.629323 -0.132133 3 6 0 0.018632 0.807571 0.142897 4 6 0 -0.995898 -0.230685 0.538224 5 6 0 -2.219835 -0.252765 -0.393604 6 1 0 -2.951160 -1.000937 -0.066930 7 1 0 -2.722297 0.719733 -0.409610 8 1 0 -1.924302 -0.490904 -1.423468 9 1 0 -0.551720 -1.227037 0.582014 10 1 0 -1.344085 -0.006119 1.561789 11 1 0 -0.375987 1.823067 0.077770 12 1 0 1.891157 1.507023 -0.406701 13 1 0 2.676310 -0.792468 -1.008010 14 1 0 2.761951 -0.701810 0.752565 15 1 0 1.420635 -1.541606 -0.014121 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3757639 2.5432821 2.3204734 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 170.8623969308 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= 3.07D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999588 0.028553 0.002757 0.001029 Ang= 3.29 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) = -196.537753588 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0103 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 0.001222425 -0.004158409 0.002940773 2 6 -0.003953999 -0.002770737 -0.006299582 3 6 0.005756897 0.001362648 0.004310439 4 6 0.002521401 0.004189869 0.002792351 5 6 -0.000781772 -0.001785739 -0.000933248 6 1 -0.000038185 0.000045535 -0.000035450 7 1 -0.000211477 0.000397019 0.001196912 8 1 0.000546647 0.000937057 -0.000072876 9 1 -0.000385110 -0.000824557 -0.001904252 10 1 -0.000309576 -0.001841700 -0.000427170 11 1 0.000113919 -0.000105779 0.000465370 12 1 -0.001641936 0.000560719 -0.000149896 13 1 0.000101165 0.001470376 -0.000261861 14 1 -0.002846812 0.002369056 -0.002039279 15 1 -0.000093589 0.000154642 0.000417770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299582 RMS 0.002185474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009290961 RMS 0.001522939 Search for a local minimum. Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -3.25D-04 DEPred=-2.29D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.6971D+00 6.9043D-01 Trust test= 1.42D+00 RLast= 2.30D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00162 0.00315 0.01580 0.01964 Eigenvalues --- 0.03063 0.04042 0.05278 0.05446 0.05499 Eigenvalues --- 0.06740 0.06979 0.09440 0.12718 0.14035 Eigenvalues --- 0.15873 0.15961 0.16010 0.16036 0.16054 Eigenvalues --- 0.16075 0.16451 0.21855 0.22041 0.28813 Eigenvalues --- 0.29019 0.29773 0.30748 0.32557 0.32760 Eigenvalues --- 0.33290 0.33670 0.34037 0.34186 0.34246 Eigenvalues --- 0.34749 0.34952 0.50923 1.57936 RFO step: Lambda=-2.97006591D-04 EMin= 5.00435131D-04 Quartic linear search produced a step of 1.08998. Iteration 1 RMS(Cart)= 0.07089780 RMS(Int)= 0.00312262 Iteration 2 RMS(Cart)= 0.00344729 RMS(Int)= 0.00002136 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00002052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84774 -0.00088 -0.00281 -0.00671 -0.00952 2.83822 R2 2.07767 -0.00122 0.00222 0.00062 0.00284 2.08051 R3 2.06504 0.00392 0.00971 0.00323 0.01294 2.07798 R4 2.06758 -0.00027 0.00503 -0.00155 0.00348 2.07106 R5 2.51609 0.00929 0.00759 0.00250 0.01009 2.52618 R6 2.05669 0.00147 0.00248 0.00206 0.00454 2.06122 R7 2.84310 0.00104 -0.00065 0.00461 0.00396 2.84706 R8 2.06249 0.00037 0.00111 0.00018 0.00129 2.06377 R9 2.90724 0.00005 0.00241 -0.00124 0.00117 2.90840 R10 2.06312 0.00203 0.00313 0.00305 0.00618 2.06930 R11 2.08671 -0.00180 -0.00293 -0.00330 -0.00623 2.08048 R12 2.07122 -0.00003 0.00023 -0.00012 0.00011 2.07134 R13 2.06878 0.00126 0.00179 0.00088 0.00267 2.07145 R14 2.07412 -0.00107 -0.00178 -0.00085 -0.00263 2.07149 A1 1.93428 0.00013 -0.00580 0.00281 -0.00304 1.93125 A2 1.94381 -0.00060 -0.00149 -0.00240 -0.00394 1.93987 A3 1.96657 -0.00007 -0.00167 0.00527 0.00359 1.97016 A4 1.87172 -0.00074 -0.00252 -0.01194 -0.01454 1.85718 A5 1.87466 0.00040 0.00259 0.00221 0.00479 1.87945 A6 1.86830 0.00089 0.00947 0.00338 0.01283 1.88113 A7 2.21763 0.00328 0.00579 0.00662 0.01241 2.23004 A8 2.01393 -0.00233 -0.00602 -0.00493 -0.01095 2.00298 A9 2.05159 -0.00095 0.00021 -0.00171 -0.00150 2.05009 A10 2.23378 0.00187 0.00563 0.00002 0.00560 2.23938 A11 2.05181 -0.00078 -0.00116 -0.00242 -0.00362 2.04818 A12 1.99759 -0.00109 -0.00444 0.00240 -0.00209 1.99550 A13 1.96842 -0.00089 -0.00166 -0.00328 -0.00496 1.96345 A14 1.94549 -0.00021 -0.00132 -0.00546 -0.00679 1.93869 A15 1.89215 0.00067 0.00028 0.00677 0.00706 1.89921 A16 1.91226 0.00046 0.00281 -0.00115 0.00162 1.91388 A17 1.88968 0.00025 -0.00023 0.00427 0.00404 1.89372 A18 1.85116 -0.00022 0.00022 -0.00055 -0.00032 1.85084 A19 1.93918 -0.00011 -0.00136 0.00061 -0.00076 1.93842 A20 1.94041 -0.00005 0.00027 -0.00091 -0.00064 1.93977 A21 1.93610 0.00021 -0.00043 0.00023 -0.00020 1.93589 A22 1.88020 0.00011 0.00121 0.00014 0.00135 1.88156 A23 1.88727 -0.00008 0.00061 0.00009 0.00071 1.88798 A24 1.87822 -0.00008 -0.00021 -0.00016 -0.00037 1.87785 D1 2.31026 0.00041 0.01085 -0.11799 -0.10718 2.20308 D2 -0.84056 0.00036 0.00777 -0.11948 -0.11174 -0.95229 D3 -1.89072 -0.00082 0.00282 -0.13274 -0.12989 -2.02062 D4 1.24164 -0.00087 -0.00026 -0.13423 -0.13445 1.10719 D5 0.20906 -0.00014 0.01280 -0.12643 -0.11363 0.09543 D6 -2.94175 -0.00019 0.00971 -0.12791 -0.11819 -3.05994 D7 -0.01429 0.00013 -0.00107 -0.00310 -0.00418 -0.01847 D8 3.13045 0.00023 0.01194 -0.00152 0.01041 3.14087 D9 3.13670 0.00019 0.00209 -0.00157 0.00053 3.13723 D10 -0.00174 0.00029 0.01510 0.00001 0.01512 0.01338 D11 -2.16318 0.00024 0.10398 -0.02172 0.08224 -2.08093 D12 -0.00347 0.00002 0.10542 -0.02991 0.07553 0.07205 D13 2.02770 0.00003 0.10512 -0.02959 0.07552 2.10323 D14 0.97535 0.00014 0.09130 -0.02327 0.06801 1.04336 D15 3.13505 -0.00007 0.09274 -0.03146 0.06130 -3.08684 D16 -1.11695 -0.00006 0.09243 -0.03114 0.06129 -1.05566 D17 -3.11757 -0.00028 0.01827 -0.00375 0.01453 -3.10304 D18 -1.02366 -0.00025 0.01908 -0.00378 0.01530 -1.00836 D19 1.06568 -0.00025 0.01870 -0.00442 0.01428 1.07995 D20 0.98767 0.00028 0.01907 0.00664 0.02571 1.01337 D21 3.08157 0.00031 0.01987 0.00660 0.02648 3.10805 D22 -1.11228 0.00032 0.01950 0.00596 0.02546 -1.08682 D23 -1.02384 0.00017 0.01743 0.00555 0.02298 -1.00085 D24 1.07006 0.00019 0.01824 0.00552 0.02376 1.09382 D25 -3.12378 0.00020 0.01786 0.00488 0.02274 -3.10104 Item Value Threshold Converged? Maximum Force 0.009291 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.227141 0.001800 NO RMS Displacement 0.071109 0.001200 NO Predicted change in Energy=-2.847240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030417 -0.363391 0.112624 2 6 0 0.084177 0.233086 1.489973 3 6 0 1.168058 0.593644 2.184396 4 6 0 2.615538 0.478681 1.782614 5 6 0 3.422867 -0.416908 2.739092 6 1 0 4.478990 -0.452779 2.447950 7 1 0 3.371420 -0.043406 3.768377 8 1 0 3.033088 -1.441451 2.738539 9 1 0 2.711334 0.103965 0.758167 10 1 0 3.064868 1.483758 1.782266 11 1 0 1.009344 1.014245 3.179679 12 1 0 -0.888575 0.393896 1.956485 13 1 0 -0.547962 -1.300172 0.117462 14 1 0 -0.476776 0.311174 -0.592275 15 1 0 1.023278 -0.587226 -0.293877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501920 0.000000 3 C 2.549977 1.336796 0.000000 4 C 3.190738 2.560028 1.506600 0.000000 5 C 4.290678 3.623485 2.532403 1.539061 0.000000 6 H 5.025092 4.550002 3.482346 2.186949 1.096105 7 H 4.962783 4.009181 2.787405 2.187963 1.096165 8 H 4.132030 3.613733 2.815496 2.185187 1.096183 9 H 2.796868 2.730232 2.157687 1.095025 2.168328 10 H 3.925246 3.245633 2.133518 1.100944 2.157825 11 H 3.501858 2.078762 1.092101 2.195103 2.840318 12 H 2.194960 1.090751 2.078842 3.509448 4.456277 13 H 1.100956 2.152735 3.286865 3.993092 4.839481 14 H 1.099620 2.157898 3.239625 3.902635 5.180282 15 H 1.095956 2.176452 2.749045 2.825467 3.871167 6 7 8 9 10 6 H 0.000000 7 H 1.771390 0.000000 8 H 1.775542 1.769057 0.000000 9 H 2.507975 3.085254 2.532529 0.000000 10 H 2.488585 2.524052 3.077712 1.754307 0.000000 11 H 3.837451 2.654164 3.212566 3.096627 2.529503 12 H 5.456111 4.649918 4.399948 3.805176 4.104615 13 H 5.605310 5.501835 4.440035 3.606261 4.855345 14 H 5.863976 5.826630 5.146373 3.468526 4.422289 15 H 4.413348 4.723495 3.736921 2.105724 3.573154 11 12 13 14 15 11 H 0.000000 12 H 2.341609 0.000000 13 H 4.142330 2.523467 0.000000 14 H 4.114669 2.583137 1.762167 0.000000 15 H 3.824983 3.111577 1.773778 1.773789 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 2.066562 -0.678825 -0.078853 2 6 0 1.306021 0.614210 -0.152357 3 6 0 0.016172 0.822699 0.130213 4 6 0 -1.016727 -0.180458 0.573654 5 6 0 -2.193357 -0.289311 -0.412449 6 1 0 -2.948449 -0.995508 -0.048349 7 1 0 -2.682528 0.681538 -0.552957 8 1 0 -1.849907 -0.632583 -1.395212 9 1 0 -0.568052 -1.168229 0.722247 10 1 0 -1.410587 0.125625 1.555115 11 1 0 -0.363958 1.840341 0.018006 12 1 0 1.898245 1.475492 -0.464130 13 1 0 2.568129 -0.889257 -1.036064 14 1 0 2.858327 -0.630606 0.682690 15 1 0 1.426756 -1.536700 0.157406 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0972926 2.5536823 2.3362536 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 170.7219127183 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999591 0.028538 0.001535 0.000298 Ang= 3.28 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) = -196.538070371 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 0.000089002 -0.002533505 -0.001490847 2 6 -0.001179618 0.000438293 -0.001028976 3 6 0.001848274 0.000395904 0.001810350 4 6 -0.000033584 0.000687130 0.000403673 5 6 -0.000306114 -0.000450056 -0.000599905 6 1 0.000024068 0.000000226 0.000089374 7 1 -0.000044614 0.000121316 0.000312885 8 1 0.000191957 0.000247089 0.000000124 9 1 -0.000002422 -0.000344008 -0.000092492 10 1 -0.000126190 -0.000170196 -0.000058518 11 1 -0.000010732 -0.000053758 -0.000121529 12 1 -0.000006989 -0.000000641 0.000154658 13 1 0.000908977 0.001322190 -0.000156056 14 1 0.000226115 -0.000190056 0.000436954 15 1 -0.001578130 0.000530072 0.000340304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533505 RMS 0.000754784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272057 RMS 0.000479815 Search for a local minimum. Step number 17 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 15 16 17 DE= -3.17D-04 DEPred=-2.85D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.6971D+00 1.0485D+00 Trust test= 1.11D+00 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00158 0.00311 0.01596 0.01964 Eigenvalues --- 0.03081 0.04033 0.05277 0.05444 0.05506 Eigenvalues --- 0.06796 0.06983 0.09419 0.12728 0.14035 Eigenvalues --- 0.15915 0.15985 0.16012 0.16044 0.16069 Eigenvalues --- 0.16196 0.16443 0.21537 0.22025 0.26795 Eigenvalues --- 0.29179 0.30718 0.31212 0.32347 0.33281 Eigenvalues --- 0.33376 0.33687 0.34007 0.34185 0.34207 Eigenvalues --- 0.34765 0.34977 0.51465 1.53514 RFO step: Lambda=-4.27937147D-05 EMin= 5.08968578D-04 Quartic linear search produced a step of 0.14305. Iteration 1 RMS(Cart)= 0.02280033 RMS(Int)= 0.00040201 Iteration 2 RMS(Cart)= 0.00041974 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83822 0.00116 -0.00136 0.00026 -0.00110 2.83712 R2 2.08051 -0.00160 0.00041 -0.00158 -0.00117 2.07933 R3 2.07798 -0.00050 0.00185 -0.00192 -0.00007 2.07792 R4 2.07106 -0.00166 0.00050 -0.00278 -0.00229 2.06877 R5 2.52618 0.00227 0.00144 0.00028 0.00173 2.52791 R6 2.06122 0.00007 0.00065 -0.00022 0.00043 2.06165 R7 2.84706 -0.00031 0.00057 -0.00035 0.00022 2.84728 R8 2.06377 -0.00013 0.00018 -0.00041 -0.00023 2.06354 R9 2.90840 -0.00015 0.00017 -0.00070 -0.00053 2.90787 R10 2.06930 0.00020 0.00088 -0.00047 0.00042 2.06972 R11 2.08048 -0.00021 -0.00089 0.00024 -0.00065 2.07983 R12 2.07134 -0.00000 0.00002 -0.00002 -0.00000 2.07134 R13 2.07145 0.00034 0.00038 -0.00001 0.00037 2.07182 R14 2.07149 -0.00030 -0.00038 0.00009 -0.00028 2.07120 A1 1.93125 0.00029 -0.00043 0.00187 0.00143 1.93268 A2 1.93987 -0.00039 -0.00056 -0.00269 -0.00326 1.93661 A3 1.97016 0.00029 0.00051 0.00207 0.00258 1.97274 A4 1.85718 0.00002 -0.00208 0.00005 -0.00204 1.85514 A5 1.87945 -0.00011 0.00068 0.00072 0.00140 1.88085 A6 1.88113 -0.00011 0.00184 -0.00213 -0.00029 1.88084 A7 2.23004 0.00092 0.00178 0.00355 0.00533 2.23537 A8 2.00298 -0.00033 -0.00157 -0.00116 -0.00272 2.00025 A9 2.05009 -0.00058 -0.00021 -0.00237 -0.00258 2.04751 A10 2.23938 0.00006 0.00080 0.00085 0.00164 2.24102 A11 2.04818 -0.00006 -0.00052 -0.00116 -0.00168 2.04650 A12 1.99550 0.00000 -0.00030 0.00035 0.00005 1.99555 A13 1.96345 -0.00010 -0.00071 -0.00073 -0.00144 1.96201 A14 1.93869 0.00008 -0.00097 -0.00017 -0.00114 1.93755 A15 1.89921 -0.00000 0.00101 0.00090 0.00191 1.90112 A16 1.91388 -0.00015 0.00023 -0.00154 -0.00132 1.91256 A17 1.89372 0.00013 0.00058 0.00069 0.00127 1.89499 A18 1.85084 0.00006 -0.00005 0.00101 0.00096 1.85181 A19 1.93842 0.00009 -0.00011 0.00060 0.00049 1.93891 A20 1.93977 -0.00007 -0.00009 0.00001 -0.00008 1.93968 A21 1.93589 0.00009 -0.00003 0.00022 0.00020 1.93609 A22 1.88156 -0.00003 0.00019 -0.00045 -0.00026 1.88129 A23 1.88798 -0.00008 0.00010 -0.00043 -0.00033 1.88765 A24 1.87785 -0.00001 -0.00005 -0.00000 -0.00005 1.87779 D1 2.20308 -0.00006 -0.01533 -0.02880 -0.04413 2.15895 D2 -0.95229 0.00007 -0.01598 -0.02623 -0.04222 -0.99451 D3 -2.02062 -0.00010 -0.01858 -0.02924 -0.04782 -2.06844 D4 1.10719 0.00003 -0.01923 -0.02668 -0.04591 1.06128 D5 0.09543 -0.00033 -0.01625 -0.03249 -0.04875 0.04668 D6 -3.05994 -0.00020 -0.01691 -0.02993 -0.04684 -3.10678 D7 -0.01847 0.00004 -0.00060 0.00068 0.00008 -0.01838 D8 3.14087 0.00003 0.00149 -0.00231 -0.00082 3.14004 D9 3.13723 -0.00010 0.00008 -0.00195 -0.00188 3.13535 D10 0.01338 -0.00011 0.00216 -0.00495 -0.00278 0.01060 D11 -2.08093 0.00006 0.01176 -0.02717 -0.01541 -2.09634 D12 0.07205 -0.00015 0.01080 -0.02985 -0.01904 0.05301 D13 2.10323 -0.00003 0.01080 -0.02818 -0.01737 2.08585 D14 1.04336 0.00007 0.00973 -0.02426 -0.01454 1.02883 D15 -3.08684 -0.00013 0.00877 -0.02694 -0.01817 -3.10500 D16 -1.05566 -0.00002 0.00877 -0.02527 -0.01650 -1.07217 D17 -3.10304 0.00002 0.00208 -0.00043 0.00164 -3.10140 D18 -1.00836 -0.00001 0.00219 -0.00060 0.00159 -1.00678 D19 1.07995 -0.00001 0.00204 -0.00045 0.00160 1.08155 D20 1.01337 0.00009 0.00368 0.00145 0.00512 1.01850 D21 3.10805 0.00006 0.00379 0.00128 0.00507 3.11312 D22 -1.08682 0.00007 0.00364 0.00143 0.00507 -1.08174 D23 -1.00085 0.00003 0.00329 0.00070 0.00399 -0.99687 D24 1.09382 0.00001 0.00340 0.00053 0.00393 1.09775 D25 -3.10104 0.00001 0.00325 0.00069 0.00394 -3.09711 Item Value Threshold Converged? Maximum Force 0.002272 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.091804 0.001800 NO RMS Displacement 0.022796 0.001200 NO Predicted change in Energy=-2.787600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023541 -0.356077 0.105573 2 6 0 0.086880 0.234674 1.484348 3 6 0 1.172561 0.588137 2.181362 4 6 0 2.620590 0.469754 1.782133 5 6 0 3.425589 -0.415252 2.749907 6 1 0 4.482720 -0.453513 2.462761 7 1 0 3.370700 -0.031209 3.775336 8 1 0 3.036811 -1.439976 2.758745 9 1 0 2.716412 0.080561 0.762864 10 1 0 3.070500 1.474107 1.768909 11 1 0 1.013141 1.005938 3.177578 12 1 0 -0.884340 0.397070 1.954022 13 1 0 -0.521756 -1.311735 0.115902 14 1 0 -0.525356 0.304863 -0.580691 15 1 0 1.012074 -0.540230 -0.327277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501339 0.000000 3 C 2.553563 1.337710 0.000000 4 C 3.199611 2.561958 1.506714 0.000000 5 C 4.309284 3.629190 2.531041 1.538780 0.000000 6 H 5.044810 4.555689 3.481576 2.187054 1.096104 7 H 4.977566 4.012829 2.784988 2.187803 1.096360 8 H 4.158600 3.623622 2.814612 2.184967 1.096032 9 H 2.806107 2.731068 2.157139 1.095246 2.167280 10 H 3.924311 3.243326 2.134768 1.100599 2.158268 11 H 3.503085 2.078422 1.091979 2.195143 2.832417 12 H 2.192770 1.090978 2.078228 3.509895 4.457441 13 H 1.100335 2.152780 3.278162 3.977985 4.829409 14 H 1.099585 2.155028 3.254551 3.937906 5.217414 15 H 1.094746 2.176797 2.755401 2.838486 3.912765 6 7 8 9 10 6 H 0.000000 7 H 1.771378 0.000000 8 H 1.775209 1.769057 0.000000 9 H 2.508930 3.084732 2.529473 0.000000 10 H 2.488275 2.526231 3.077790 1.754843 0.000000 11 H 3.831310 2.644063 3.202055 3.096498 2.536978 12 H 5.457805 4.648222 4.404286 3.805844 4.103052 13 H 5.593663 5.493852 4.434463 3.583682 4.837112 14 H 5.909193 5.853816 5.185107 3.516321 4.451734 15 H 4.453899 4.759585 3.799031 2.116260 3.562116 11 12 13 14 15 11 H 0.000000 12 H 2.338427 0.000000 13 H 4.135381 2.535777 0.000000 14 H 4.121052 2.561668 1.760296 0.000000 15 H 3.830750 3.111148 1.773207 1.772595 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 2.077392 -0.672004 -0.083717 2 6 0 1.305675 0.614289 -0.146333 3 6 0 0.013522 0.815682 0.135180 4 6 0 -1.018198 -0.193201 0.568650 5 6 0 -2.201547 -0.280310 -0.411117 6 1 0 -2.957321 -0.989701 -0.054726 7 1 0 -2.687823 0.694921 -0.531385 8 1 0 -1.866230 -0.607659 -1.401921 9 1 0 -0.570099 -1.184929 0.692127 10 1 0 -1.403415 0.093144 1.559070 11 1 0 -0.368429 1.833301 0.030373 12 1 0 1.892621 1.481771 -0.451625 13 1 0 2.545389 -0.893174 -1.054696 14 1 0 2.897514 -0.603554 0.645530 15 1 0 1.456731 -1.530856 0.191276 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1997321 2.5385919 2.3254608 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 170.6272653673 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004950 -0.000820 -0.000668 Ang= -0.58 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) = -196.538103364 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000240512 -0.001697721 -0.001607511 2 6 -0.000800151 0.000685043 0.000052840 3 6 0.001132439 0.000245206 0.000967927 4 6 -0.000418140 0.000143202 0.000054941 5 6 -0.000127469 -0.000338656 -0.000373801 6 1 0.000019032 0.000016030 0.000058939 7 1 -0.000024258 0.000088957 0.000213887 8 1 0.000120997 0.000172899 -0.000000353 9 1 0.000005438 -0.000193672 -0.000093067 10 1 -0.000060082 0.000019114 0.000028004 11 1 0.000024032 -0.000018243 -0.000046429 12 1 0.000071967 -0.000061895 0.000159706 13 1 0.000690268 0.000858285 -0.000036713 14 1 0.000387000 -0.000143633 0.000363077 15 1 -0.000780561 0.000225085 0.000258552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697721 RMS 0.000512507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234114 RMS 0.000298789 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -3.30D-05 DEPred=-2.79D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.7634D+00 3.6313D-01 Trust test= 1.18D+00 RLast= 1.21D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00050 0.00157 0.00309 0.01601 0.01964 Eigenvalues --- 0.03074 0.04040 0.05272 0.05424 0.05506 Eigenvalues --- 0.06598 0.07208 0.09395 0.12712 0.14033 Eigenvalues --- 0.15866 0.15990 0.16010 0.16027 0.16067 Eigenvalues --- 0.16100 0.16435 0.21246 0.22010 0.25410 Eigenvalues --- 0.29158 0.30621 0.31364 0.32526 0.32882 Eigenvalues --- 0.33289 0.33689 0.33921 0.34187 0.34203 Eigenvalues --- 0.34757 0.34961 0.54851 1.39534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-1.13690562D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34248 -0.34248 Iteration 1 RMS(Cart)= 0.01227071 RMS(Int)= 0.00009877 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83712 0.00123 -0.00038 0.00142 0.00104 2.83816 R2 2.07933 -0.00109 -0.00040 -0.00073 -0.00113 2.07820 R3 2.07792 -0.00051 -0.00002 -0.00167 -0.00169 2.07622 R4 2.06877 -0.00085 -0.00078 -0.00050 -0.00129 2.06749 R5 2.52791 0.00100 0.00059 -0.00089 -0.00030 2.52761 R6 2.06165 -0.00000 0.00015 -0.00022 -0.00007 2.06158 R7 2.84728 -0.00043 0.00007 -0.00156 -0.00149 2.84579 R8 2.06354 -0.00005 -0.00008 -0.00001 -0.00008 2.06346 R9 2.90787 -0.00003 -0.00018 0.00008 -0.00010 2.90777 R10 2.06972 0.00016 0.00014 -0.00045 -0.00030 2.06941 R11 2.07983 -0.00001 -0.00022 0.00068 0.00046 2.08029 R12 2.07134 0.00000 -0.00000 0.00000 0.00000 2.07134 R13 2.07182 0.00023 0.00013 -0.00000 0.00012 2.07194 R14 2.07120 -0.00020 -0.00010 0.00005 -0.00004 2.07116 A1 1.93268 0.00015 0.00049 0.00092 0.00141 1.93408 A2 1.93661 -0.00020 -0.00112 -0.00078 -0.00190 1.93471 A3 1.97274 0.00002 0.00088 0.00016 0.00104 1.97377 A4 1.85514 0.00015 -0.00070 0.00156 0.00086 1.85600 A5 1.88085 -0.00007 0.00048 -0.00025 0.00023 1.88108 A6 1.88084 -0.00005 -0.00010 -0.00157 -0.00167 1.87917 A7 2.23537 -0.00013 0.00182 -0.00026 0.00157 2.23693 A8 2.00025 0.00021 -0.00093 0.00083 -0.00011 2.00015 A9 2.04751 -0.00008 -0.00088 -0.00054 -0.00143 2.04608 A10 2.24102 -0.00047 0.00056 -0.00036 0.00020 2.24122 A11 2.04650 0.00025 -0.00058 0.00019 -0.00038 2.04612 A12 1.99555 0.00022 0.00002 0.00019 0.00021 1.99576 A13 1.96201 0.00006 -0.00049 -0.00016 -0.00066 1.96135 A14 1.93755 0.00003 -0.00039 0.00068 0.00028 1.93783 A15 1.90112 -0.00008 0.00066 -0.00068 -0.00002 1.90110 A16 1.91256 -0.00011 -0.00045 -0.00021 -0.00066 1.91190 A17 1.89499 0.00004 0.00043 -0.00033 0.00010 1.89509 A18 1.85181 0.00006 0.00033 0.00073 0.00106 1.85287 A19 1.93891 0.00005 0.00017 -0.00003 0.00013 1.93905 A20 1.93968 -0.00004 -0.00003 0.00013 0.00010 1.93978 A21 1.93609 0.00006 0.00007 0.00020 0.00026 1.93635 A22 1.88129 -0.00002 -0.00009 -0.00042 -0.00051 1.88078 A23 1.88765 -0.00004 -0.00011 0.00008 -0.00003 1.88762 A24 1.87779 -0.00000 -0.00002 0.00003 0.00001 1.87781 D1 2.15895 -0.00014 -0.01511 -0.00854 -0.02365 2.13530 D2 -0.99451 -0.00001 -0.01446 -0.00564 -0.02009 -1.01460 D3 -2.06844 0.00003 -0.01638 -0.00651 -0.02289 -2.09133 D4 1.06128 0.00015 -0.01572 -0.00360 -0.01932 1.04196 D5 0.04668 -0.00017 -0.01670 -0.00900 -0.02570 0.02098 D6 -3.10678 -0.00004 -0.01604 -0.00609 -0.02214 -3.12892 D7 -0.01838 0.00008 0.00003 0.00263 0.00266 -0.01573 D8 3.14004 0.00007 -0.00028 0.00059 0.00031 3.14035 D9 3.13535 -0.00006 -0.00064 -0.00035 -0.00100 3.13436 D10 0.01060 -0.00007 -0.00095 -0.00239 -0.00334 0.00725 D11 -2.09634 0.00003 -0.00528 0.01651 0.01123 -2.08511 D12 0.05301 -0.00005 -0.00652 0.01662 0.01010 0.06311 D13 2.08585 -0.00001 -0.00595 0.01749 0.01154 2.09739 D14 1.02883 0.00004 -0.00498 0.01850 0.01352 1.04234 D15 -3.10500 -0.00004 -0.00622 0.01861 0.01238 -3.09262 D16 -1.07217 0.00000 -0.00565 0.01948 0.01383 -1.05834 D17 -3.10140 0.00004 0.00056 0.00105 0.00162 -3.09978 D18 -1.00678 0.00002 0.00054 0.00058 0.00113 -1.00565 D19 1.08155 0.00002 0.00055 0.00084 0.00139 1.08294 D20 1.01850 0.00005 0.00175 0.00045 0.00221 1.02070 D21 3.11312 0.00002 0.00174 -0.00002 0.00172 3.11483 D22 -1.08174 0.00003 0.00174 0.00024 0.00197 -1.07977 D23 -0.99687 0.00001 0.00137 -0.00013 0.00124 -0.99563 D24 1.09775 -0.00001 0.00135 -0.00059 0.00075 1.09851 D25 -3.09711 -0.00001 0.00135 -0.00034 0.00101 -3.09610 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.038503 0.001800 NO RMS Displacement 0.012270 0.001200 NO Predicted change in Energy=-5.707178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025025 -0.360224 0.107673 2 6 0 0.089415 0.239380 1.483173 3 6 0 1.174414 0.594957 2.179875 4 6 0 2.622144 0.474100 1.783279 5 6 0 3.420948 -0.420307 2.747451 6 1 0 4.479046 -0.459662 2.464033 7 1 0 3.363854 -0.043412 3.775478 8 1 0 3.029217 -1.443920 2.747709 9 1 0 2.719169 0.090321 0.762244 10 1 0 3.075824 1.477096 1.778032 11 1 0 1.013633 1.019046 3.173162 12 1 0 -0.881451 0.404101 1.952683 13 1 0 -0.501381 -1.325606 0.126444 14 1 0 -0.541626 0.287623 -0.575201 15 1 0 1.011838 -0.526380 -0.334563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501889 0.000000 3 C 2.554894 1.337554 0.000000 4 C 3.201371 2.561224 1.505927 0.000000 5 C 4.301666 3.623906 2.529787 1.538727 0.000000 6 H 5.039903 4.551879 3.480454 2.187104 1.096105 7 H 4.970004 4.007066 2.783363 2.187878 1.096426 8 H 4.143592 3.615935 2.814205 2.185094 1.096009 9 H 2.808890 2.730854 2.156526 1.095086 2.166630 10 H 3.933601 3.246154 2.134246 1.100843 2.158477 11 H 3.503848 2.078009 1.091935 2.194550 2.836924 12 H 2.193160 1.090941 2.077167 3.508386 4.452184 13 H 1.099736 2.153819 3.273138 3.967424 4.803531 14 H 1.098689 2.153473 3.260321 3.950524 5.219500 15 H 1.094066 2.177480 2.757939 2.842411 3.913295 6 7 8 9 10 6 H 0.000000 7 H 1.771103 0.000000 8 H 1.775173 1.769100 0.000000 9 H 2.509130 3.084329 2.528260 0.000000 10 H 2.488104 2.526795 3.078113 1.755612 0.000000 11 H 3.833866 2.648611 3.210887 3.095790 2.531566 12 H 5.453668 4.641709 4.397791 3.805268 4.103881 13 H 5.569456 5.468044 4.398881 3.575057 4.835212 14 H 5.916294 5.855832 5.175992 3.529939 4.476438 15 H 4.456246 4.760008 3.796327 2.120916 3.568895 11 12 13 14 15 11 H 0.000000 12 H 2.336465 0.000000 13 H 4.132209 2.543912 0.000000 14 H 4.123596 2.553282 1.759668 0.000000 15 H 3.833078 3.111564 1.772321 1.770242 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 2.075236 -0.674352 -0.080381 2 6 0 1.304285 0.612711 -0.149478 3 6 0 0.012853 0.818722 0.131259 4 6 0 -1.020002 -0.183931 0.573656 5 6 0 -2.196072 -0.287666 -0.413147 6 1 0 -2.954630 -0.990862 -0.050446 7 1 0 -2.681725 0.685298 -0.553254 8 1 0 -1.853754 -0.631570 -1.395890 9 1 0 -0.572088 -1.173169 0.715058 10 1 0 -1.412606 0.118035 1.556780 11 1 0 -0.366432 1.836639 0.020307 12 1 0 1.891034 1.477270 -0.463191 13 1 0 2.522813 -0.914635 -1.055757 14 1 0 2.908854 -0.593173 0.630680 15 1 0 1.460741 -1.526742 0.224263 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1476163 2.5435604 2.3299244 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 170.6585119947 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 0.005373 0.000177 -0.000022 Ang= 0.62 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) = -196.538108822 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000052200 -0.001128523 -0.001096325 2 6 -0.001015692 0.000266130 -0.000000054 3 6 0.000929365 0.000556982 0.000864978 4 6 -0.000071205 0.000183006 0.000103279 5 6 0.000048774 -0.000309518 -0.000228830 6 1 0.000030685 0.000002220 0.000023447 7 1 -0.000054263 0.000070700 0.000181751 8 1 0.000089983 0.000181551 -0.000009797 9 1 0.000004713 -0.000170444 -0.000228504 10 1 -0.000102419 -0.000164515 -0.000031619 11 1 0.000030658 -0.000099496 0.000018290 12 1 -0.000023936 -0.000085245 0.000067737 13 1 0.000439963 0.000564728 0.000037783 14 1 0.000017242 0.000095603 0.000020572 15 1 -0.000271665 0.000036821 0.000277293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128523 RMS 0.000383130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162634 RMS 0.000248885 Search for a local minimum. Step number 19 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 16 17 18 19 DE= -5.46D-06 DEPred=-5.71D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 1.7634D+00 1.8893D-01 Trust test= 9.56D-01 RLast= 6.30D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00081 0.00138 0.00302 0.01604 0.01964 Eigenvalues --- 0.03057 0.03988 0.05263 0.05424 0.05507 Eigenvalues --- 0.06508 0.07052 0.09342 0.12689 0.14007 Eigenvalues --- 0.15687 0.15978 0.16007 0.16044 0.16070 Eigenvalues --- 0.16188 0.16484 0.20536 0.21994 0.24727 Eigenvalues --- 0.29180 0.30794 0.31508 0.32384 0.33153 Eigenvalues --- 0.33611 0.33724 0.33914 0.34187 0.34224 Eigenvalues --- 0.34758 0.34961 0.51775 1.14762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-9.63879113D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.19162 1.16097 -0.35259 Iteration 1 RMS(Cart)= 0.01052109 RMS(Int)= 0.00003467 Iteration 2 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83816 0.00086 -0.00123 0.00205 0.00082 2.83898 R2 2.07820 -0.00071 0.00050 -0.00150 -0.00099 2.07720 R3 2.07622 0.00003 0.00135 -0.00122 0.00012 2.07634 R4 2.06749 -0.00036 0.00023 -0.00076 -0.00052 2.06696 R5 2.52761 0.00116 0.00085 -0.00016 0.00069 2.52830 R6 2.06158 0.00004 0.00021 -0.00016 0.00005 2.06163 R7 2.84579 0.00002 0.00128 -0.00130 -0.00003 2.84576 R8 2.06346 -0.00003 -0.00001 -0.00006 -0.00008 2.06338 R9 2.90777 0.00007 -0.00011 -0.00001 -0.00011 2.90766 R10 2.06941 0.00027 0.00039 -0.00006 0.00033 2.06975 R11 2.08029 -0.00019 -0.00060 0.00042 -0.00018 2.08011 R12 2.07134 0.00002 -0.00000 0.00001 0.00001 2.07135 R13 2.07194 0.00020 0.00003 0.00022 0.00025 2.07220 R14 2.07116 -0.00020 -0.00007 -0.00012 -0.00019 2.07097 A1 1.93408 0.00000 -0.00064 0.00106 0.00042 1.93450 A2 1.93471 -0.00004 0.00038 -0.00082 -0.00044 1.93427 A3 1.97377 -0.00019 0.00007 -0.00014 -0.00007 1.97371 A4 1.85600 0.00012 -0.00142 0.00175 0.00033 1.85633 A5 1.88108 0.00002 0.00031 0.00001 0.00031 1.88139 A6 1.87917 0.00011 0.00125 -0.00179 -0.00054 1.87863 A7 2.23693 -0.00047 0.00061 -0.00027 0.00034 2.23728 A8 2.00015 0.00025 -0.00087 0.00079 -0.00008 2.00006 A9 2.04608 0.00022 0.00025 -0.00051 -0.00026 2.04582 A10 2.24122 -0.00056 0.00042 -0.00074 -0.00032 2.24091 A11 2.04612 0.00031 -0.00028 0.00027 -0.00001 2.04611 A12 1.99576 0.00026 -0.00015 0.00049 0.00034 1.99610 A13 1.96135 0.00017 0.00002 0.00002 0.00004 1.96139 A14 1.93783 -0.00004 -0.00063 0.00042 -0.00021 1.93762 A15 1.90110 -0.00007 0.00069 -0.00028 0.00041 1.90151 A16 1.91190 -0.00008 0.00007 -0.00067 -0.00060 1.91130 A17 1.89509 -0.00001 0.00036 -0.00013 0.00023 1.89532 A18 1.85287 0.00004 -0.00052 0.00067 0.00015 1.85302 A19 1.93905 0.00004 0.00007 0.00015 0.00021 1.93926 A20 1.93978 -0.00005 -0.00011 0.00006 -0.00005 1.93974 A21 1.93635 0.00001 -0.00014 0.00027 0.00013 1.93648 A22 1.88078 0.00001 0.00032 -0.00052 -0.00020 1.88058 A23 1.88762 -0.00002 -0.00009 0.00001 -0.00008 1.88754 A24 1.87781 0.00001 -0.00003 0.00001 -0.00002 1.87779 D1 2.13530 -0.00012 0.00356 -0.00094 0.00263 2.13793 D2 -1.01460 -0.00004 0.00136 0.00085 0.00220 -1.01240 D3 -2.09133 0.00001 0.00164 0.00139 0.00303 -2.08829 D4 1.04196 0.00009 -0.00056 0.00317 0.00261 1.04457 D5 0.02098 -0.00001 0.00358 -0.00162 0.00196 0.02295 D6 -3.12892 0.00007 0.00138 0.00016 0.00154 -3.12738 D7 -0.01573 0.00003 -0.00212 0.00208 -0.00003 -0.01576 D8 3.14035 0.00007 -0.00054 -0.00069 -0.00123 3.13913 D9 3.13436 -0.00005 0.00014 0.00026 0.00040 3.13476 D10 0.00725 -0.00001 0.00172 -0.00251 -0.00079 0.00646 D11 -2.08511 0.00002 -0.01451 -0.00137 -0.01588 -2.10099 D12 0.06311 0.00000 -0.01488 -0.00191 -0.01679 0.04633 D13 2.09739 -0.00002 -0.01545 -0.00103 -0.01648 2.08091 D14 1.04234 -0.00002 -0.01605 0.00134 -0.01472 1.02763 D15 -3.09262 -0.00004 -0.01642 0.00079 -0.01563 -3.10824 D16 -1.05834 -0.00006 -0.01700 0.00168 -0.01532 -1.07366 D17 -3.09978 0.00002 -0.00073 0.00138 0.00065 -3.09912 D18 -1.00565 0.00002 -0.00035 0.00086 0.00051 -1.00514 D19 1.08294 0.00001 -0.00056 0.00109 0.00053 1.08347 D20 1.02070 0.00002 0.00002 0.00132 0.00134 1.02204 D21 3.11483 0.00002 0.00040 0.00080 0.00119 3.11603 D22 -1.07977 0.00000 0.00019 0.00103 0.00122 -1.07855 D23 -0.99563 0.00002 0.00040 0.00096 0.00136 -0.99427 D24 1.09851 0.00003 0.00078 0.00044 0.00121 1.09972 D25 -3.09610 0.00001 0.00057 0.00067 0.00124 -3.09486 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.032627 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-3.486152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021668 -0.354929 0.103412 2 6 0 0.088212 0.236693 1.482736 3 6 0 1.174377 0.587217 2.180880 4 6 0 2.621544 0.467078 1.782076 5 6 0 3.425350 -0.415704 2.752689 6 1 0 4.483072 -0.454054 2.467718 7 1 0 3.369018 -0.029531 3.777453 8 1 0 3.037289 -1.440554 2.763188 9 1 0 2.717212 0.073055 0.764631 10 1 0 3.072306 1.471163 1.765605 11 1 0 1.014700 1.006685 3.176261 12 1 0 -0.882049 0.400075 1.954022 13 1 0 -0.507805 -1.318130 0.116189 14 1 0 -0.542476 0.299366 -0.575483 15 1 0 1.007651 -0.521315 -0.339904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502325 0.000000 3 C 2.555826 1.337918 0.000000 4 C 3.202025 2.561338 1.505913 0.000000 5 C 4.313631 3.629723 2.529762 1.538667 0.000000 6 H 5.050137 4.556546 3.480515 2.187206 1.096109 7 H 4.980885 4.012516 2.783141 2.187891 1.096560 8 H 4.164968 3.626261 2.814494 2.185059 1.095910 9 H 2.808263 2.730219 2.156494 1.095263 2.166269 10 H 3.924779 3.241720 2.134467 1.100747 2.158528 11 H 3.504641 2.078291 1.091895 2.194739 2.830873 12 H 2.193511 1.090967 2.077347 3.508450 4.456125 13 H 1.099209 2.154103 3.274604 3.969253 4.820292 14 H 1.098754 2.153593 3.260059 3.949334 5.227973 15 H 1.093789 2.177604 2.758803 2.843303 3.926901 6 7 8 9 10 6 H 0.000000 7 H 1.771084 0.000000 8 H 1.775041 1.769114 0.000000 9 H 2.509304 3.084230 2.527388 0.000000 10 H 2.487907 2.527380 3.078066 1.755775 0.000000 11 H 3.829542 2.641589 3.201637 3.096155 2.537603 12 H 5.456916 4.645539 4.404983 3.804770 4.101176 13 H 5.584368 5.485900 4.425978 3.571640 4.828863 14 H 5.923246 5.861401 5.195071 3.531670 4.463233 15 H 4.468312 4.771848 3.820158 2.120348 3.558924 11 12 13 14 15 11 H 0.000000 12 H 2.336557 0.000000 13 H 4.133621 2.543603 0.000000 14 H 4.123189 2.554183 1.759519 0.000000 15 H 3.833830 3.111594 1.771875 1.769720 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 2.080542 -0.670558 -0.084853 2 6 0 1.304932 0.614674 -0.144756 3 6 0 0.011980 0.814306 0.135330 4 6 0 -1.018119 -0.195567 0.567563 5 6 0 -2.202939 -0.279244 -0.410545 6 1 0 -2.959520 -0.987953 -0.054495 7 1 0 -2.688383 0.696957 -0.528104 8 1 0 -1.869966 -0.605122 -1.402488 9 1 0 -0.570057 -1.188049 0.685124 10 1 0 -1.401483 0.087198 1.559894 11 1 0 -0.370070 1.832059 0.033108 12 1 0 1.889351 1.483897 -0.449905 13 1 0 2.532871 -0.900123 -1.060025 14 1 0 2.910673 -0.592857 0.630763 15 1 0 1.468201 -1.527677 0.209698 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2196073 2.5356416 2.3231177 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 170.6124800512 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 -0.005851 -0.000465 -0.000262 Ang= -0.67 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) = -196.538111474 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000007845 -0.000679254 -0.000871774 2 6 -0.000765783 0.000268446 0.000088115 3 6 0.000605019 0.000392853 0.000516753 4 6 -0.000063858 -0.000002656 0.000011402 5 6 0.000068855 -0.000204165 -0.000116989 6 1 0.000012840 0.000005209 0.000004568 7 1 -0.000048763 0.000045359 0.000114098 8 1 0.000057316 0.000119638 -0.000011516 9 1 -0.000015228 -0.000059812 -0.000152526 10 1 -0.000056664 -0.000088298 -0.000005728 11 1 0.000038260 -0.000076557 0.000033382 12 1 -0.000012329 -0.000078557 0.000044031 13 1 0.000282692 0.000303485 0.000066711 14 1 0.000004062 0.000062494 0.000053684 15 1 -0.000098574 -0.000008185 0.000225789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871774 RMS 0.000261350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725063 RMS 0.000182212 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -2.65D-06 DEPred=-3.49D-06 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.7634D+00 1.1821D-01 Trust test= 7.61D-01 RLast= 3.94D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00113 0.00165 0.00300 0.01592 0.02005 Eigenvalues --- 0.03143 0.04076 0.05276 0.05438 0.05508 Eigenvalues --- 0.06647 0.06950 0.09358 0.12786 0.13887 Eigenvalues --- 0.15832 0.15983 0.16007 0.16044 0.16071 Eigenvalues --- 0.16343 0.16467 0.21694 0.21966 0.26798 Eigenvalues --- 0.29253 0.30937 0.31525 0.32405 0.33110 Eigenvalues --- 0.33679 0.33845 0.34107 0.34193 0.34249 Eigenvalues --- 0.34765 0.35000 0.46848 0.96100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-3.37712726D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40020 -0.15014 -0.33198 0.08192 Iteration 1 RMS(Cart)= 0.00125975 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83898 0.00060 0.00068 0.00030 0.00098 2.83996 R2 2.07720 -0.00040 -0.00059 -0.00005 -0.00063 2.07657 R3 2.07634 0.00000 -0.00037 -0.00004 -0.00041 2.07593 R4 2.06696 -0.00018 -0.00034 0.00001 -0.00034 2.06662 R5 2.52830 0.00073 0.00006 0.00027 0.00033 2.52863 R6 2.06163 0.00002 -0.00003 -0.00004 -0.00008 2.06155 R7 2.84576 0.00001 -0.00040 0.00028 -0.00012 2.84564 R8 2.06338 -0.00000 -0.00003 -0.00002 -0.00005 2.06333 R9 2.90766 0.00006 -0.00003 0.00012 0.00009 2.90775 R10 2.06975 0.00016 0.00002 -0.00004 -0.00002 2.06973 R11 2.08011 -0.00010 0.00010 -0.00005 0.00005 2.08016 R12 2.07135 0.00001 0.00000 0.00002 0.00002 2.07137 R13 2.07220 0.00012 0.00010 0.00000 0.00010 2.07230 R14 2.07097 -0.00013 -0.00006 -0.00002 -0.00008 2.07089 A1 1.93450 -0.00004 0.00040 -0.00059 -0.00019 1.93431 A2 1.93427 -0.00003 -0.00038 0.00009 -0.00030 1.93398 A3 1.97371 -0.00020 0.00002 -0.00074 -0.00072 1.97299 A4 1.85633 0.00012 0.00052 0.00068 0.00120 1.85753 A5 1.88139 0.00003 0.00007 0.00003 0.00010 1.88149 A6 1.87863 0.00014 -0.00061 0.00064 0.00003 1.87866 A7 2.23728 -0.00053 0.00009 -0.00092 -0.00083 2.23645 A8 2.00006 0.00027 0.00016 0.00032 0.00048 2.00055 A9 2.04582 0.00026 -0.00025 0.00061 0.00036 2.04617 A10 2.24091 -0.00049 -0.00021 -0.00057 -0.00078 2.24013 A11 2.04611 0.00028 0.00004 0.00024 0.00028 2.04639 A12 1.99610 0.00021 0.00019 0.00031 0.00050 1.99660 A13 1.96139 0.00014 -0.00003 0.00039 0.00036 1.96175 A14 1.93762 -0.00005 0.00008 -0.00011 -0.00003 1.93759 A15 1.90151 -0.00006 0.00000 0.00004 0.00004 1.90155 A16 1.91130 -0.00003 -0.00030 0.00005 -0.00025 1.91105 A17 1.89532 -0.00002 0.00002 -0.00026 -0.00024 1.89508 A18 1.85302 0.00002 0.00025 -0.00014 0.00011 1.85312 A19 1.93926 0.00001 0.00008 0.00008 0.00016 1.93942 A20 1.93974 -0.00004 0.00001 -0.00007 -0.00005 1.93968 A21 1.93648 0.00000 0.00010 -0.00009 0.00001 1.93650 A22 1.88058 0.00002 -0.00019 0.00015 -0.00004 1.88055 A23 1.88754 -0.00000 -0.00001 -0.00004 -0.00005 1.88749 A24 1.87779 0.00001 -0.00000 -0.00004 -0.00004 1.87774 D1 2.13793 -0.00012 -0.00125 -0.00097 -0.00222 2.13571 D2 -1.01240 -0.00003 -0.00068 0.00057 -0.00012 -1.01251 D3 -2.08829 -0.00002 -0.00059 -0.00044 -0.00103 -2.08932 D4 1.04457 0.00007 -0.00003 0.00110 0.00107 1.04564 D5 0.02295 0.00000 -0.00165 -0.00006 -0.00171 0.02124 D6 -3.12738 0.00009 -0.00108 0.00147 0.00039 -3.12699 D7 -0.01576 0.00005 0.00064 0.00042 0.00106 -0.01470 D8 3.13913 0.00010 -0.00035 0.00166 0.00132 3.14044 D9 3.13476 -0.00004 0.00006 -0.00115 -0.00108 3.13368 D10 0.00646 0.00001 -0.00093 0.00010 -0.00083 0.00563 D11 -2.10099 0.00002 -0.00228 0.00060 -0.00169 -2.10268 D12 0.04633 0.00005 -0.00263 0.00086 -0.00178 0.04455 D13 2.08091 0.00000 -0.00229 0.00065 -0.00164 2.07927 D14 1.02763 -0.00002 -0.00132 -0.00062 -0.00194 1.02569 D15 -3.10824 0.00000 -0.00167 -0.00035 -0.00202 -3.11027 D16 -1.07366 -0.00004 -0.00132 -0.00057 -0.00189 -1.07554 D17 -3.09912 0.00002 0.00053 0.00120 0.00173 -3.09739 D18 -1.00514 0.00002 0.00036 0.00140 0.00176 -1.00338 D19 1.08347 0.00001 0.00043 0.00125 0.00168 1.08514 D20 1.02204 0.00001 0.00067 0.00103 0.00170 1.02374 D21 3.11603 0.00001 0.00049 0.00123 0.00173 3.11776 D22 -1.07855 0.00000 0.00057 0.00108 0.00165 -1.07690 D23 -0.99427 0.00001 0.00053 0.00132 0.00184 -0.99242 D24 1.09972 0.00002 0.00035 0.00152 0.00187 1.10159 D25 -3.09486 0.00001 0.00043 0.00136 0.00179 -3.09307 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.003991 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.679014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022100 -0.354505 0.103262 2 6 0 0.087536 0.237729 1.482940 3 6 0 1.173952 0.587396 2.181455 4 6 0 2.620714 0.466255 1.781723 5 6 0 3.425390 -0.415657 2.752481 6 1 0 4.483180 -0.453199 2.467605 7 1 0 3.368692 -0.029311 3.777219 8 1 0 3.038254 -1.440806 2.763223 9 1 0 2.715440 0.070943 0.764702 10 1 0 3.071905 1.470151 1.763794 11 1 0 1.014709 1.006246 3.177137 12 1 0 -0.882788 0.400261 1.954296 13 1 0 -0.505999 -1.318074 0.116325 14 1 0 -0.541616 0.299564 -0.575856 15 1 0 1.008602 -0.519879 -0.338833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502842 0.000000 3 C 2.555939 1.338093 0.000000 4 C 3.200574 2.560954 1.505848 0.000000 5 C 4.313292 3.630416 2.530051 1.538714 0.000000 6 H 5.049860 4.557262 3.480762 2.187375 1.096122 7 H 4.980299 4.012606 2.782745 2.187934 1.096615 8 H 4.165649 3.628133 2.815614 2.185077 1.095865 9 H 2.805814 2.729389 2.156409 1.095252 2.166120 10 H 3.922760 3.241018 2.134460 1.100773 2.158408 11 H 3.505085 2.078599 1.091869 2.194999 2.830817 12 H 2.194270 1.090927 2.077691 3.508370 4.456817 13 H 1.098875 2.154169 3.273808 3.966575 4.818661 14 H 1.098537 2.153670 3.260182 3.947949 5.227476 15 H 1.093611 2.177428 2.757762 2.840444 3.925296 6 7 8 9 10 6 H 0.000000 7 H 1.771116 0.000000 8 H 1.774984 1.769094 0.000000 9 H 2.509882 3.084161 2.526595 0.000000 10 H 2.487232 2.527914 3.077931 1.755857 0.000000 11 H 3.829322 2.640779 3.202207 3.096308 2.538661 12 H 5.457608 4.645714 4.406639 3.804055 4.101286 13 H 5.582870 5.484185 4.425253 3.567553 4.825946 14 H 5.922658 5.860710 5.195557 3.529558 4.461140 15 H 4.466904 4.769964 3.819731 2.116638 3.555063 11 12 13 14 15 11 H 0.000000 12 H 2.337317 0.000000 13 H 4.133230 2.544167 0.000000 14 H 4.123894 2.555036 1.759868 0.000000 15 H 3.832902 3.111665 1.771526 1.769419 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 2.079955 -0.671142 -0.085112 2 6 0 1.305325 0.615320 -0.144239 3 6 0 0.012074 0.814816 0.135395 4 6 0 -1.017271 -0.196034 0.566916 5 6 0 -2.203166 -0.278978 -0.410025 6 1 0 -2.959903 -0.987244 -0.053386 7 1 0 -2.688134 0.697588 -0.527027 8 1 0 -1.871407 -0.604926 -1.402302 9 1 0 -0.568768 -1.188543 0.682454 10 1 0 -1.399955 0.085054 1.560015 11 1 0 -0.370338 1.832398 0.033097 12 1 0 1.889850 1.484212 -0.449982 13 1 0 2.530686 -0.901012 -1.060574 14 1 0 2.910022 -0.594336 0.630340 15 1 0 1.466445 -1.527090 0.209749 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2162037 2.5364387 2.3232268 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 170.6143756896 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000200 -0.000080 0.000066 Ang= -0.03 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) = -196.538114179 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.000099041 -0.000379306 -0.000469024 2 6 -0.000549410 0.000086577 0.000027288 3 6 0.000409168 0.000278508 0.000362519 4 6 0.000055500 0.000044240 0.000060547 5 6 0.000035160 -0.000170022 -0.000067196 6 1 -0.000005045 0.000013201 -0.000010485 7 1 -0.000038292 0.000035809 0.000084940 8 1 0.000040339 0.000091308 -0.000004775 9 1 -0.000008317 -0.000026160 -0.000147815 10 1 -0.000063007 -0.000092056 -0.000017016 11 1 0.000046480 -0.000050311 0.000032182 12 1 -0.000030519 -0.000029105 0.000014350 13 1 0.000139158 0.000168827 0.000025750 14 1 -0.000103364 0.000067325 -0.000043410 15 1 -0.000026893 -0.000038834 0.000152146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549410 RMS 0.000167189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568652 RMS 0.000123090 Search for a local minimum. Step number 21 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 15 16 17 18 19 20 21 DE= -2.71D-06 DEPred=-1.68D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 1.7634D+00 2.4871D-02 Trust test= 1.61D+00 RLast= 8.29D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 1 ITU= 0 Eigenvalues --- 0.00132 0.00189 0.00295 0.01601 0.01992 Eigenvalues --- 0.03135 0.04070 0.05269 0.05453 0.05508 Eigenvalues --- 0.06693 0.07331 0.09509 0.12788 0.13984 Eigenvalues --- 0.15955 0.16002 0.16040 0.16052 0.16144 Eigenvalues --- 0.16479 0.16535 0.21473 0.22149 0.24790 Eigenvalues --- 0.27518 0.29276 0.31192 0.32535 0.32710 Eigenvalues --- 0.33621 0.33691 0.33995 0.34208 0.34221 Eigenvalues --- 0.34757 0.34986 0.37053 0.70957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-3.54727150D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27288 -1.51587 0.30519 -0.11807 0.05587 Iteration 1 RMS(Cart)= 0.00368650 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83996 0.00037 0.00117 0.00050 0.00166 2.84162 R2 2.07657 -0.00021 -0.00057 -0.00035 -0.00092 2.07566 R3 2.07593 0.00012 -0.00066 0.00080 0.00015 2.07608 R4 2.06662 -0.00008 -0.00025 -0.00019 -0.00045 2.06618 R5 2.52863 0.00057 0.00014 0.00071 0.00085 2.52948 R6 2.06155 0.00003 -0.00014 0.00011 -0.00003 2.06152 R7 2.84564 0.00005 -0.00025 0.00026 0.00000 2.84564 R8 2.06333 0.00000 -0.00004 -0.00003 -0.00006 2.06327 R9 2.90775 0.00004 0.00016 0.00001 0.00018 2.90793 R10 2.06973 0.00015 -0.00015 0.00046 0.00032 2.07004 R11 2.08016 -0.00011 0.00017 -0.00047 -0.00030 2.07986 R12 2.07137 -0.00000 0.00003 -0.00004 -0.00001 2.07136 R13 2.07230 0.00009 0.00006 0.00024 0.00030 2.07260 R14 2.07089 -0.00010 -0.00005 -0.00025 -0.00030 2.07058 A1 1.93431 -0.00002 -0.00033 -0.00006 -0.00039 1.93392 A2 1.93398 0.00002 -0.00021 0.00052 0.00032 1.93429 A3 1.97299 -0.00014 -0.00097 0.00002 -0.00096 1.97203 A4 1.85753 0.00003 0.00162 -0.00093 0.00068 1.85822 A5 1.88149 0.00002 -0.00001 -0.00018 -0.00020 1.88129 A6 1.87866 0.00011 0.00008 0.00057 0.00066 1.87931 A7 2.23645 -0.00034 -0.00134 -0.00004 -0.00138 2.23506 A8 2.00055 0.00016 0.00078 -0.00011 0.00068 2.00122 A9 2.04617 0.00018 0.00057 0.00015 0.00072 2.04689 A10 2.24013 -0.00029 -0.00099 -0.00017 -0.00116 2.23897 A11 2.04639 0.00019 0.00043 0.00028 0.00071 2.04710 A12 1.99660 0.00010 0.00056 -0.00012 0.00044 1.99704 A13 1.96175 0.00006 0.00048 -0.00007 0.00042 1.96217 A14 1.93759 -0.00003 0.00010 -0.00001 0.00009 1.93768 A15 1.90155 -0.00004 -0.00016 -0.00016 -0.00032 1.90123 A16 1.91105 0.00000 -0.00014 0.00006 -0.00008 1.91097 A17 1.89508 0.00001 -0.00043 0.00046 0.00003 1.89511 A18 1.85312 -0.00000 0.00011 -0.00028 -0.00017 1.85295 A19 1.93942 -0.00002 0.00014 -0.00024 -0.00010 1.93932 A20 1.93968 -0.00003 -0.00005 -0.00016 -0.00020 1.93948 A21 1.93650 0.00001 -0.00001 0.00012 0.00011 1.93660 A22 1.88055 0.00003 -0.00001 0.00006 0.00005 1.88059 A23 1.88749 0.00001 -0.00003 0.00021 0.00018 1.88767 A24 1.87774 0.00001 -0.00005 0.00002 -0.00002 1.87772 D1 2.13571 -0.00006 -0.00247 0.00080 -0.00167 2.13404 D2 -1.01251 -0.00002 0.00042 -0.00029 0.00013 -1.01238 D3 -2.08932 -0.00003 -0.00080 -0.00007 -0.00087 -2.09019 D4 1.04564 0.00001 0.00209 -0.00116 0.00094 1.04657 D5 0.02124 0.00003 -0.00152 0.00106 -0.00046 0.02078 D6 -3.12699 0.00008 0.00137 -0.00002 0.00134 -3.12564 D7 -0.01470 0.00004 0.00152 -0.00003 0.00149 -0.01321 D8 3.14044 0.00007 0.00204 0.00008 0.00212 -3.14062 D9 3.13368 -0.00001 -0.00143 0.00108 -0.00035 3.13332 D10 0.00563 0.00002 -0.00092 0.00119 0.00028 0.00591 D11 -2.10268 0.00002 0.00327 0.00033 0.00360 -2.09908 D12 0.04455 0.00005 0.00351 0.00035 0.00386 0.04841 D13 2.07927 -0.00000 0.00361 -0.00010 0.00351 2.08278 D14 1.02569 -0.00001 0.00277 0.00022 0.00298 1.02868 D15 -3.11027 0.00002 0.00301 0.00024 0.00325 -3.10702 D16 -1.07554 -0.00003 0.00310 -0.00021 0.00290 -1.07265 D17 -3.09739 0.00001 0.00205 0.00067 0.00272 -3.09467 D18 -1.00338 0.00001 0.00209 0.00048 0.00258 -1.00080 D19 1.08514 0.00001 0.00200 0.00048 0.00248 1.08763 D20 1.02374 0.00001 0.00169 0.00068 0.00237 1.02612 D21 3.11776 0.00001 0.00173 0.00050 0.00223 3.11998 D22 -1.07690 0.00000 0.00164 0.00050 0.00213 -1.07477 D23 -0.99242 0.00001 0.00187 0.00074 0.00261 -0.98982 D24 1.10159 0.00001 0.00191 0.00055 0.00246 1.10405 D25 -3.09307 0.00000 0.00182 0.00055 0.00237 -3.09070 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.011594 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-1.749796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023957 -0.356081 0.104569 2 6 0 0.086830 0.239837 1.483738 3 6 0 1.173391 0.590395 2.182443 4 6 0 2.619807 0.467878 1.781879 5 6 0 3.424083 -0.417295 2.750145 6 1 0 4.482098 -0.453306 2.465930 7 1 0 3.366358 -0.034404 3.776291 8 1 0 3.037340 -1.442456 2.757088 9 1 0 2.713631 0.074785 0.763734 10 1 0 3.072141 1.471121 1.765919 11 1 0 1.014623 1.010044 3.177829 12 1 0 -0.883979 0.402479 1.954019 13 1 0 -0.502847 -1.319779 0.119601 14 1 0 -0.538888 0.295923 -0.577375 15 1 0 1.011524 -0.522028 -0.334338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503722 0.000000 3 C 2.556282 1.338541 0.000000 4 C 3.198549 2.560637 1.505850 0.000000 5 C 4.308559 3.629444 2.530482 1.538808 0.000000 6 H 5.045840 4.556702 3.480980 2.187381 1.096117 7 H 4.975608 4.010774 2.782055 2.187992 1.096774 8 H 4.158911 3.627263 2.817269 2.185118 1.095706 9 H 2.802587 2.728687 2.156602 1.095419 2.166267 10 H 3.923032 3.241568 2.134110 1.100616 2.158398 11 H 3.506087 2.079413 1.091835 2.195277 2.832968 12 H 2.195502 1.090911 2.078524 3.508622 4.457044 13 H 1.098390 2.154296 3.273202 3.963566 4.811966 14 H 1.098614 2.154729 3.261167 3.946265 5.223621 15 H 1.093374 2.177360 2.756424 2.836346 3.917326 6 7 8 9 10 6 H 0.000000 7 H 1.771271 0.000000 8 H 1.774969 1.769078 0.000000 9 H 2.510742 3.084392 2.525918 0.000000 10 H 2.486245 2.528788 3.077752 1.755750 0.000000 11 H 3.830350 2.641910 3.206737 3.096642 2.537610 12 H 5.457949 4.645095 4.407431 3.803546 4.102227 13 H 5.577250 5.476707 4.416368 3.564470 4.824938 14 H 5.918899 5.857856 5.189413 3.525104 4.462247 15 H 4.459945 4.762383 3.808940 2.111662 3.553852 11 12 13 14 15 11 H 0.000000 12 H 2.339131 0.000000 13 H 4.133224 2.544901 0.000000 14 H 4.126127 2.557030 1.759991 0.000000 15 H 3.831784 3.111948 1.770815 1.769715 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 2.077286 -0.673511 -0.083792 2 6 0 1.305704 0.615690 -0.145462 3 6 0 0.012273 0.817436 0.133872 4 6 0 -1.016886 -0.192338 0.568353 5 6 0 -2.201001 -0.281940 -0.410306 6 1 0 -2.958677 -0.987259 -0.049856 7 1 0 -2.685321 0.694152 -0.535172 8 1 0 -1.867594 -0.615018 -1.399483 9 1 0 -0.567530 -1.183899 0.690127 10 1 0 -1.401600 0.093531 1.559125 11 1 0 -0.369901 1.834744 0.028362 12 1 0 1.891662 1.482551 -0.454158 13 1 0 2.525948 -0.906701 -1.058875 14 1 0 2.907999 -0.597736 0.631139 15 1 0 1.460764 -1.526389 0.212801 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1812760 2.5402087 2.3255085 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 170.6192898160 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001870 0.000078 0.000173 Ang= 0.22 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) = -196.538116329 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000084460 0.000094931 0.000023086 2 6 -0.000103927 -0.000025837 -0.000081324 3 6 0.000004606 0.000043505 0.000008065 4 6 0.000094197 -0.000021053 0.000026124 5 6 0.000015204 0.000008798 0.000021600 6 1 -0.000004853 -0.000002431 -0.000010122 7 1 -0.000012876 -0.000003413 -0.000003651 8 1 0.000001107 0.000004008 -0.000005350 9 1 -0.000017089 0.000018554 -0.000020620 10 1 -0.000005075 -0.000012620 -0.000006885 11 1 0.000018472 -0.000018116 0.000016491 12 1 -0.000015917 -0.000010291 -0.000005713 13 1 -0.000046548 -0.000061087 0.000013869 14 1 -0.000064434 0.000014797 -0.000006076 15 1 0.000052675 -0.000029747 0.000030506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103927 RMS 0.000038180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093935 RMS 0.000026653 Search for a local minimum. Step number 22 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 15 16 17 18 19 20 21 22 DE= -2.15D-06 DEPred=-1.75D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.7634D+00 3.6446D-02 Trust test= 1.23D+00 RLast= 1.21D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 1 ITU= 1 0 Eigenvalues --- 0.00129 0.00165 0.00289 0.01586 0.01935 Eigenvalues --- 0.03040 0.04066 0.05285 0.05440 0.05509 Eigenvalues --- 0.06565 0.07278 0.09441 0.12837 0.13875 Eigenvalues --- 0.15866 0.16004 0.16028 0.16037 0.16049 Eigenvalues --- 0.16198 0.16469 0.21146 0.22104 0.24449 Eigenvalues --- 0.29133 0.30779 0.31079 0.32535 0.32716 Eigenvalues --- 0.33508 0.33717 0.33958 0.34201 0.34215 Eigenvalues --- 0.34669 0.34765 0.35136 0.68022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-3.33621951D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20552 0.03416 -0.58627 0.20513 0.18941 RFO-DIIS coefs: -0.04795 Iteration 1 RMS(Cart)= 0.00253270 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 -0.00007 0.00009 -0.00024 -0.00015 2.84147 R2 2.07566 0.00008 0.00011 0.00013 0.00024 2.07590 R3 2.07608 0.00005 0.00012 -0.00003 0.00010 2.07617 R4 2.06618 0.00004 0.00008 -0.00001 0.00007 2.06624 R5 2.52948 0.00009 0.00014 0.00001 0.00015 2.52963 R6 2.06152 0.00001 -0.00001 0.00002 0.00001 2.06154 R7 2.84564 0.00007 0.00020 0.00003 0.00023 2.84588 R8 2.06327 0.00001 0.00000 0.00000 0.00001 2.06328 R9 2.90793 -0.00000 0.00009 -0.00008 0.00001 2.90793 R10 2.07004 0.00001 0.00001 0.00001 0.00002 2.07006 R11 2.07986 -0.00001 -0.00008 0.00002 -0.00006 2.07980 R12 2.07136 -0.00000 0.00000 -0.00001 -0.00001 2.07135 R13 2.07260 -0.00000 -0.00000 -0.00002 -0.00003 2.07258 R14 2.07058 -0.00000 -0.00002 0.00001 -0.00001 2.07057 A1 1.93392 -0.00002 -0.00040 0.00003 -0.00037 1.93355 A2 1.93429 -0.00000 0.00026 -0.00011 0.00015 1.93444 A3 1.97203 -0.00004 -0.00037 0.00019 -0.00018 1.97185 A4 1.85822 -0.00000 0.00009 -0.00026 -0.00017 1.85805 A5 1.88129 0.00002 -0.00009 0.00005 -0.00004 1.88125 A6 1.87931 0.00006 0.00055 0.00008 0.00064 1.87995 A7 2.23506 -0.00006 -0.00057 0.00030 -0.00027 2.23479 A8 2.00122 0.00001 0.00017 -0.00011 0.00006 2.00128 A9 2.04689 0.00004 0.00040 -0.00018 0.00022 2.04711 A10 2.23897 -0.00000 -0.00026 0.00025 -0.00001 2.23895 A11 2.04710 0.00002 0.00019 -0.00006 0.00013 2.04723 A12 1.99704 -0.00002 0.00006 -0.00019 -0.00012 1.99692 A13 1.96217 0.00001 0.00018 -0.00012 0.00006 1.96223 A14 1.93768 -0.00002 -0.00001 -0.00011 -0.00012 1.93756 A15 1.90123 -0.00000 -0.00010 0.00004 -0.00007 1.90117 A16 1.91097 0.00002 0.00016 0.00003 0.00019 1.91116 A17 1.89511 -0.00000 -0.00009 0.00012 0.00004 1.89515 A18 1.85295 -0.00001 -0.00017 0.00005 -0.00011 1.85284 A19 1.93932 -0.00001 -0.00005 -0.00001 -0.00006 1.93926 A20 1.93948 -0.00000 -0.00006 0.00002 -0.00004 1.93944 A21 1.93660 -0.00001 -0.00005 -0.00002 -0.00006 1.93654 A22 1.88059 0.00001 0.00013 0.00004 0.00017 1.88076 A23 1.88767 0.00000 0.00004 -0.00004 0.00000 1.88768 A24 1.87772 0.00000 -0.00001 0.00001 -0.00000 1.87771 D1 2.13404 -0.00001 -0.00055 0.00017 -0.00038 2.13366 D2 -1.01238 0.00001 0.00005 0.00029 0.00035 -1.01204 D3 -2.09019 -0.00003 -0.00053 -0.00020 -0.00073 -2.09092 D4 1.04657 -0.00001 0.00008 -0.00008 -0.00001 1.04657 D5 0.02078 0.00002 0.00011 -0.00004 0.00007 0.02085 D6 -3.12564 0.00003 0.00072 0.00008 0.00080 -3.12485 D7 -0.01321 0.00001 0.00020 0.00017 0.00037 -0.01284 D8 -3.14062 0.00003 0.00109 0.00008 0.00117 -3.13945 D9 3.13332 -0.00000 -0.00042 0.00005 -0.00037 3.13295 D10 0.00591 0.00001 0.00047 -0.00004 0.00043 0.00634 D11 -2.09908 0.00001 0.00351 0.00005 0.00356 -2.09552 D12 0.04841 0.00002 0.00384 -0.00008 0.00376 0.05217 D13 2.08278 0.00000 0.00357 -0.00006 0.00352 2.08630 D14 1.02868 -0.00001 0.00264 0.00014 0.00278 1.03145 D15 -3.10702 0.00001 0.00298 0.00001 0.00298 -3.10404 D16 -1.07265 -0.00001 0.00271 0.00003 0.00274 -1.06991 D17 -3.09467 -0.00001 0.00060 -0.00005 0.00055 -3.09413 D18 -1.00080 0.00000 0.00069 0.00000 0.00069 -1.00011 D19 1.08763 -0.00000 0.00061 0.00001 0.00062 1.08825 D20 1.02612 -0.00000 0.00036 0.00015 0.00051 1.02663 D21 3.11998 0.00001 0.00046 0.00020 0.00066 3.12065 D22 -1.07477 0.00000 0.00037 0.00022 0.00059 -1.07418 D23 -0.98982 -0.00000 0.00052 0.00000 0.00053 -0.98929 D24 1.10405 0.00001 0.00062 0.00006 0.00068 1.10472 D25 -3.09070 0.00000 0.00053 0.00007 0.00060 -3.09010 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007960 0.001800 NO RMS Displacement 0.002533 0.001200 NO Predicted change in Energy=-1.598813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024830 -0.357259 0.105561 2 6 0 0.086906 0.240783 1.483761 3 6 0 1.173340 0.592395 2.182288 4 6 0 2.619969 0.469547 1.782130 5 6 0 3.423130 -0.418348 2.748835 6 1 0 4.481328 -0.454091 2.465278 7 1 0 3.364655 -0.038000 3.775869 8 1 0 3.035935 -1.443347 2.752875 9 1 0 2.713836 0.078750 0.763097 10 1 0 3.073039 1.472457 1.768523 11 1 0 1.014478 1.012587 3.177433 12 1 0 -0.884122 0.403476 1.953588 13 1 0 -0.501715 -1.321216 0.122278 14 1 0 -0.538304 0.293220 -0.577680 15 1 0 1.012765 -0.523842 -0.332363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 C 2.556113 1.338622 0.000000 4 C 3.198318 2.560813 1.505972 0.000000 5 C 4.305702 3.628395 2.530638 1.538812 0.000000 6 H 5.043611 4.556003 3.481092 2.187340 1.096113 7 H 4.972677 4.009378 2.781862 2.187956 1.096760 8 H 4.153867 3.625426 2.817636 2.185071 1.095700 9 H 2.802358 2.728804 2.156633 1.095428 2.166416 10 H 3.924906 3.242700 2.134144 1.100585 2.158406 11 H 3.506034 2.079566 1.091838 2.195305 2.834233 12 H 2.195476 1.090918 2.078736 3.508905 4.456482 13 H 1.098518 2.154054 3.272821 3.963187 4.808157 14 H 1.098664 2.154803 3.261389 3.946452 5.221589 15 H 1.093409 2.177194 2.755947 2.835667 3.913408 6 7 8 9 10 6 H 0.000000 7 H 1.771366 0.000000 8 H 1.774965 1.769060 0.000000 9 H 2.511048 3.084476 2.525815 0.000000 10 H 2.486027 2.529023 3.077700 1.755656 0.000000 11 H 3.831104 2.642951 3.209073 3.096593 2.536569 12 H 5.457591 4.644105 4.406411 3.803685 4.103181 13 H 5.574250 5.472128 4.410207 3.565154 4.826344 14 H 5.917328 5.856294 5.184925 3.524216 4.465095 15 H 4.456746 4.758676 3.802288 2.111111 3.555793 11 12 13 14 15 11 H 0.000000 12 H 2.339550 0.000000 13 H 4.132728 2.544502 0.000000 14 H 4.126680 2.557160 1.760024 0.000000 15 H 3.831355 3.111860 1.770919 1.770195 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 2.075910 -0.674577 -0.082751 2 6 0 1.305790 0.615310 -0.146399 3 6 0 0.012525 0.818616 0.132957 4 6 0 -1.017351 -0.189605 0.569763 5 6 0 -2.199455 -0.283883 -0.410892 6 1 0 -2.957872 -0.987429 -0.048551 7 1 0 -2.683337 0.691652 -0.541558 8 1 0 -1.863977 -0.621828 -1.397709 9 1 0 -0.567829 -1.180417 0.696980 10 1 0 -1.404106 0.100525 1.558465 11 1 0 -0.369203 1.835824 0.024876 12 1 0 1.892435 1.480914 -0.457333 13 1 0 2.523682 -0.909762 -1.057907 14 1 0 2.907383 -0.598448 0.631336 15 1 0 1.458311 -1.526199 0.215335 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1631631 2.5420392 2.3269951 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 170.6256356494 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001358 0.000111 0.000089 Ang= 0.16 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) = -196.538116574 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.000011280 0.000012937 0.000011147 2 6 -0.000002367 -0.000006699 -0.000006579 3 6 -0.000008782 -0.000001917 0.000001134 4 6 0.000015308 -0.000004662 0.000005975 5 6 -0.000003818 0.000003266 -0.000001914 6 1 0.000000154 -0.000000657 0.000000467 7 1 -0.000000101 -0.000000621 0.000001493 8 1 0.000000577 0.000001011 -0.000000499 9 1 -0.000001537 0.000002494 -0.000006277 10 1 -0.000005187 0.000000432 -0.000000618 11 1 0.000002757 0.000000819 0.000002775 12 1 -0.000000822 0.000002173 0.000001696 13 1 -0.000003404 -0.000003899 -0.000002953 14 1 -0.000008401 -0.000000280 -0.000006165 15 1 0.000004343 -0.000004396 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015308 RMS 0.000005169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007878 RMS 0.000002772 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -2.45D-07 DEPred=-1.60D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.42D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 0 0 1 0 ITU= 1 1 0 Eigenvalues --- 0.00129 0.00160 0.00296 0.01589 0.02065 Eigenvalues --- 0.02955 0.04067 0.05288 0.05430 0.05509 Eigenvalues --- 0.06334 0.06885 0.09246 0.12938 0.14140 Eigenvalues --- 0.15559 0.15993 0.16014 0.16036 0.16049 Eigenvalues --- 0.16359 0.16478 0.21285 0.21989 0.24560 Eigenvalues --- 0.28951 0.30065 0.31079 0.31580 0.32722 Eigenvalues --- 0.33486 0.33715 0.33926 0.34185 0.34215 Eigenvalues --- 0.34552 0.34775 0.35197 0.67625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-2.63750150D-09. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.98918 0.04944 -0.08443 0.03966 0.00048 RFO-DIIS coefs: 0.00567 0.00000 Iteration 1 RMS(Cart)= 0.00017255 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84147 -0.00000 0.00001 -0.00003 -0.00002 2.84146 R2 2.07590 0.00001 0.00000 0.00002 0.00002 2.07592 R3 2.07617 0.00001 0.00003 -0.00000 0.00003 2.07620 R4 2.06624 0.00000 0.00001 0.00001 0.00001 2.06626 R5 2.52963 0.00000 0.00001 -0.00001 0.00000 2.52963 R6 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R7 2.84588 0.00001 0.00001 0.00001 0.00003 2.84590 R8 2.06328 0.00000 0.00000 0.00001 0.00001 2.06328 R9 2.90793 -0.00000 0.00000 -0.00002 -0.00001 2.90792 R10 2.07006 0.00001 0.00001 0.00000 0.00002 2.07008 R11 2.07980 -0.00000 -0.00001 0.00001 -0.00001 2.07980 R12 2.07135 0.00000 -0.00000 0.00000 0.00000 2.07135 R13 2.07258 0.00000 0.00000 -0.00000 0.00000 2.07258 R14 2.07057 -0.00000 -0.00001 0.00000 -0.00000 2.07057 A1 1.93355 0.00000 -0.00001 -0.00000 -0.00001 1.93353 A2 1.93444 0.00001 0.00004 0.00001 0.00005 1.93449 A3 1.97185 -0.00000 -0.00001 0.00001 0.00000 1.97186 A4 1.85805 -0.00001 -0.00003 -0.00003 -0.00006 1.85799 A5 1.88125 -0.00000 -0.00001 -0.00002 -0.00003 1.88122 A6 1.87995 0.00000 0.00003 0.00002 0.00005 1.87999 A7 2.23479 -0.00000 -0.00002 -0.00001 -0.00003 2.23476 A8 2.00128 0.00000 0.00000 0.00002 0.00003 2.00131 A9 2.04711 -0.00000 0.00002 -0.00002 0.00000 2.04711 A10 2.23895 -0.00000 -0.00001 0.00000 -0.00001 2.23895 A11 2.04723 0.00000 0.00002 0.00001 0.00003 2.04726 A12 1.99692 -0.00000 -0.00001 -0.00002 -0.00002 1.99689 A13 1.96223 -0.00000 0.00000 -0.00000 -0.00000 1.96223 A14 1.93756 -0.00000 0.00001 -0.00001 -0.00001 1.93756 A15 1.90117 -0.00000 -0.00002 -0.00003 -0.00005 1.90112 A16 1.91116 0.00000 0.00001 0.00003 0.00005 1.91121 A17 1.89515 0.00000 0.00001 0.00002 0.00003 1.89518 A18 1.85284 -0.00000 -0.00002 -0.00000 -0.00002 1.85282 A19 1.93926 0.00000 -0.00001 0.00002 0.00001 1.93927 A20 1.93944 0.00000 -0.00001 0.00001 0.00001 1.93944 A21 1.93654 -0.00000 0.00000 -0.00001 -0.00001 1.93653 A22 1.88076 -0.00000 0.00001 -0.00000 0.00000 1.88077 A23 1.88768 -0.00000 0.00001 -0.00001 -0.00000 1.88767 A24 1.87771 -0.00000 0.00000 -0.00001 -0.00000 1.87771 D1 2.13366 0.00000 0.00016 -0.00002 0.00014 2.13380 D2 -1.01204 0.00000 0.00011 0.00002 0.00013 -1.01190 D3 -2.09092 -0.00000 0.00013 -0.00004 0.00009 -2.09083 D4 1.04657 -0.00000 0.00008 -0.00000 0.00008 1.04665 D5 0.02085 0.00000 0.00019 -0.00000 0.00019 0.02104 D6 -3.12485 0.00000 0.00014 0.00004 0.00018 -3.12467 D7 -0.01284 0.00000 -0.00001 0.00008 0.00007 -0.01277 D8 -3.13945 0.00000 0.00001 0.00001 0.00003 -3.13942 D9 3.13295 0.00000 0.00004 0.00004 0.00008 3.13303 D10 0.00634 0.00000 0.00007 -0.00003 0.00004 0.00638 D11 -2.09552 -0.00000 0.00021 -0.00004 0.00017 -2.09535 D12 0.05217 0.00000 0.00024 -0.00001 0.00022 0.05239 D13 2.08630 -0.00000 0.00021 -0.00004 0.00017 2.08646 D14 1.03145 0.00000 0.00019 0.00002 0.00021 1.03166 D15 -3.10404 0.00000 0.00021 0.00005 0.00026 -3.10377 D16 -1.06991 -0.00000 0.00018 0.00002 0.00021 -1.06971 D17 -3.09413 0.00000 0.00001 -0.00000 0.00000 -3.09412 D18 -1.00011 0.00000 0.00000 0.00001 0.00002 -1.00009 D19 1.08825 0.00000 0.00000 0.00001 0.00001 1.08826 D20 1.02663 0.00000 -0.00001 -0.00001 -0.00002 1.02661 D21 3.12065 0.00000 -0.00002 0.00001 -0.00001 3.12064 D22 -1.07418 0.00000 -0.00002 0.00000 -0.00002 -1.07420 D23 -0.98929 -0.00000 -0.00000 -0.00004 -0.00004 -0.98933 D24 1.10472 -0.00000 -0.00001 -0.00002 -0.00003 1.10470 D25 -3.09010 -0.00000 -0.00001 -0.00003 -0.00004 -3.09014 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-2.454257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3386 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0909 -DE/DX = 0.0 ! ! R7 R(3,4) 1.506 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5388 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0968 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.7842 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.8352 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.9789 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.4585 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7877 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.713 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.0441 -DE/DX = 0.0 ! ! A8 A(1,2,12) 114.6649 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.2906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.2826 -DE/DX = 0.0 ! ! A11 A(2,3,11) 117.2975 -DE/DX = 0.0 ! ! A12 A(4,3,11) 114.415 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4273 -DE/DX = 0.0 ! ! A14 A(3,4,9) 111.0142 -DE/DX = 0.0 ! ! A15 A(3,4,10) 108.9288 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.5015 -DE/DX = 0.0 ! ! A17 A(5,4,10) 108.5842 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.1596 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1114 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.1216 -DE/DX = 0.0 ! ! A21 A(4,5,8) 110.9556 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.7598 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.1558 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.5851 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 122.2497 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -57.9853 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -119.801 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 59.9639 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 1.1945 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -179.0405 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.7354 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -179.8772 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 179.505 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 0.3631 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.0645 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.9893 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) 119.536 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) 59.098 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) -177.8482 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) -61.3015 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -177.2804 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -57.3021 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 62.3521 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 58.8215 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 178.7998 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -61.546 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -56.6822 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 63.2961 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -177.0497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024830 -0.357259 0.105561 2 6 0 0.086906 0.240783 1.483761 3 6 0 1.173340 0.592395 2.182288 4 6 0 2.619969 0.469547 1.782130 5 6 0 3.423130 -0.418348 2.748835 6 1 0 4.481328 -0.454091 2.465278 7 1 0 3.364655 -0.038000 3.775869 8 1 0 3.035935 -1.443347 2.752875 9 1 0 2.713836 0.078750 0.763097 10 1 0 3.073039 1.472457 1.768523 11 1 0 1.014478 1.012587 3.177433 12 1 0 -0.884122 0.403476 1.953588 13 1 0 -0.501715 -1.321216 0.122278 14 1 0 -0.538304 0.293220 -0.577680 15 1 0 1.012765 -0.523842 -0.332363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 C 2.556113 1.338622 0.000000 4 C 3.198318 2.560813 1.505972 0.000000 5 C 4.305702 3.628395 2.530638 1.538812 0.000000 6 H 5.043611 4.556003 3.481092 2.187340 1.096113 7 H 4.972677 4.009378 2.781862 2.187956 1.096760 8 H 4.153867 3.625426 2.817636 2.185071 1.095700 9 H 2.802358 2.728804 2.156633 1.095428 2.166416 10 H 3.924906 3.242700 2.134144 1.100585 2.158406 11 H 3.506034 2.079566 1.091838 2.195305 2.834233 12 H 2.195476 1.090918 2.078736 3.508905 4.456482 13 H 1.098518 2.154054 3.272821 3.963187 4.808157 14 H 1.098664 2.154803 3.261389 3.946452 5.221589 15 H 1.093409 2.177194 2.755947 2.835667 3.913408 6 7 8 9 10 6 H 0.000000 7 H 1.771366 0.000000 8 H 1.774965 1.769060 0.000000 9 H 2.511048 3.084476 2.525815 0.000000 10 H 2.486027 2.529023 3.077700 1.755656 0.000000 11 H 3.831104 2.642951 3.209073 3.096593 2.536569 12 H 5.457591 4.644105 4.406411 3.803685 4.103181 13 H 5.574250 5.472128 4.410207 3.565154 4.826344 14 H 5.917328 5.856294 5.184925 3.524216 4.465095 15 H 4.456746 4.758676 3.802288 2.111111 3.555793 11 12 13 14 15 11 H 0.000000 12 H 2.339550 0.000000 13 H 4.132728 2.544502 0.000000 14 H 4.126680 2.557160 1.760024 0.000000 15 H 3.831355 3.111860 1.770919 1.770195 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 2.075910 -0.674577 -0.082751 2 6 0 1.305790 0.615310 -0.146399 3 6 0 0.012525 0.818616 0.132957 4 6 0 -1.017351 -0.189605 0.569763 5 6 0 -2.199455 -0.283883 -0.410892 6 1 0 -2.957872 -0.987429 -0.048551 7 1 0 -2.683337 0.691652 -0.541558 8 1 0 -1.863977 -0.621828 -1.397709 9 1 0 -0.567829 -1.180417 0.696980 10 1 0 -1.404106 0.100525 1.558465 11 1 0 -0.369203 1.835824 0.024876 12 1 0 1.892435 1.480914 -0.457333 13 1 0 2.523682 -0.909762 -1.057907 14 1 0 2.907383 -0.598448 0.631336 15 1 0 1.458311 -1.526199 0.215335 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1631631 2.5420392 2.3269951 ********************************************************************** 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 -- -10.18170 -10.17874 -10.17724 -10.17533 -10.17306 Alpha occ. eigenvalues -- -0.79617 -0.74454 -0.67615 -0.61233 -0.52123 Alpha occ. eigenvalues -- -0.47372 -0.42846 -0.42131 -0.40449 -0.37758 Alpha occ. eigenvalues -- -0.36501 -0.36207 -0.33698 -0.31813 -0.23489 Alpha virt. eigenvalues -- 0.03395 0.10047 0.11685 0.13082 0.15706 Alpha virt. eigenvalues -- 0.16925 0.17500 0.17752 0.18854 0.19990 Alpha virt. eigenvalues -- 0.22727 0.23189 0.24472 0.32941 0.45570 Alpha virt. eigenvalues -- 0.49748 0.51628 0.52417 0.54869 0.58359 Alpha virt. eigenvalues -- 0.60174 0.61246 0.63130 0.65181 0.69242 Alpha virt. eigenvalues -- 0.71841 0.76637 0.78440 0.81438 0.84368 Alpha virt. eigenvalues -- 0.87902 0.88845 0.89624 0.90159 0.91294 Alpha virt. eigenvalues -- 0.92737 0.95242 0.97440 1.00500 1.02585 Alpha virt. eigenvalues -- 1.11587 1.21506 1.25483 1.36555 1.44832 Alpha virt. eigenvalues -- 1.51242 1.53764 1.58726 1.65115 1.77146 Alpha virt. eigenvalues -- 1.80654 1.85656 1.92844 1.96341 1.98415 Alpha virt. eigenvalues -- 2.04100 2.06341 2.11885 2.14713 2.27155 Alpha virt. eigenvalues -- 2.29628 2.32191 2.33760 2.41885 2.48629 Alpha virt. eigenvalues -- 2.51869 2.56499 2.63359 2.82683 3.01101 Alpha virt. eigenvalues -- 4.10443 4.17743 4.27787 4.39800 4.52461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111109 0.378685 -0.037898 -0.019204 0.000459 -0.000010 2 C 0.378685 4.819647 0.710870 -0.034028 -0.000426 -0.000053 3 C -0.037898 0.710870 4.822016 0.393151 -0.046590 0.004309 4 C -0.019204 -0.034028 0.393151 5.005727 0.362731 -0.027700 5 C 0.000459 -0.000426 -0.046590 0.362731 5.082989 0.366917 6 H -0.000010 -0.000053 0.004309 -0.027700 0.366917 0.581096 7 H -0.000000 0.000118 -0.003662 -0.036655 0.378431 -0.031111 8 H 0.000085 0.001166 -0.000629 -0.034679 0.376049 -0.029830 9 H 0.003133 -0.007231 -0.036824 0.369123 -0.036099 -0.002375 10 H 0.000468 0.000460 -0.035203 0.370514 -0.043469 -0.002641 11 H 0.006750 -0.036306 0.357984 -0.063781 -0.001848 -0.000089 12 H -0.063423 0.360322 -0.032446 0.006362 -0.000152 0.000004 13 H 0.368168 -0.030384 -0.000315 0.000570 0.000031 -0.000002 14 H 0.369127 -0.031681 0.000018 0.000322 -0.000018 0.000000 15 H 0.369993 -0.031871 -0.006304 0.003086 -0.000195 0.000015 7 8 9 10 11 12 1 C -0.000000 0.000085 0.003133 0.000468 0.006750 -0.063423 2 C 0.000118 0.001166 -0.007231 0.000460 -0.036306 0.360322 3 C -0.003662 -0.000629 -0.036824 -0.035203 0.357984 -0.032446 4 C -0.036655 -0.034679 0.369123 0.370514 -0.063781 0.006362 5 C 0.378431 0.376049 -0.036099 -0.043469 -0.001848 -0.000152 6 H -0.031111 -0.029830 -0.002375 -0.002641 -0.000089 0.000004 7 H 0.576306 -0.031731 0.004960 -0.004022 0.004325 -0.000003 8 H -0.031731 0.569175 -0.004383 0.005403 -0.000194 -0.000034 9 H 0.004960 -0.004383 0.595856 -0.036808 0.005559 -0.000006 10 H -0.004022 0.005403 -0.036808 0.605837 -0.002094 -0.000203 11 H 0.004325 -0.000194 0.005559 -0.002094 0.627185 -0.011742 12 H -0.000003 -0.000034 -0.000006 -0.000203 -0.011742 0.619766 13 H 0.000000 -0.000028 -0.000134 -0.000022 -0.000171 -0.001072 14 H 0.000000 0.000003 -0.000233 0.000045 -0.000163 -0.000978 15 H 0.000003 -0.000022 0.006784 -0.000217 -0.000020 0.004855 13 14 15 1 C 0.368168 0.369127 0.369993 2 C -0.030384 -0.031681 -0.031871 3 C -0.000315 0.000018 -0.006304 4 C 0.000570 0.000322 0.003086 5 C 0.000031 -0.000018 -0.000195 6 H -0.000002 0.000000 0.000015 7 H 0.000000 0.000000 0.000003 8 H -0.000028 0.000003 -0.000022 9 H -0.000134 -0.000233 0.006784 10 H -0.000022 0.000045 -0.000217 11 H -0.000171 -0.000163 -0.000020 12 H -0.001072 -0.000978 0.004855 13 H 0.574374 -0.035975 -0.028871 14 H -0.035975 0.573960 -0.028977 15 H -0.028871 -0.028977 0.558705 Mulliken charges: 1 1 C -0.487442 2 C -0.099288 3 C -0.088480 4 C -0.295539 5 C -0.438811 6 H 0.141469 7 H 0.143040 8 H 0.149650 9 H 0.138678 10 H 0.141952 11 H 0.114604 12 H 0.118751 13 H 0.153830 14 H 0.154550 15 H 0.153036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026026 2 C 0.019463 3 C 0.026124 4 C -0.014909 5 C -0.004652 Electronic spatial extent (au): = 594.0767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0275 Y= -0.1886 Z= 0.0382 Tot= 0.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7917 YY= -32.3369 ZZ= -34.0145 XY= -0.3021 XZ= -0.7839 YZ= -0.3021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9226 YY= 0.3775 ZZ= -1.3001 XY= -0.3021 XZ= -0.7839 YZ= -0.3021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8113 YYY= 1.2251 ZZZ= -0.0798 XYY= -0.5787 XXY= 0.6402 XXZ= 0.2804 XZZ= -0.1128 YZZ= -1.2178 YYZ= -0.4662 XYZ= -0.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.5923 YYYY= -136.1643 ZZZZ= -82.0391 XXXY= 1.7442 XXXZ= -3.1035 YYYX= 0.7494 YYYZ= -2.2031 ZZZX= -2.1552 ZZZY= 1.4825 XXYY= -120.7327 XXZZ= -111.9177 YYZZ= -38.3971 XXYZ= -1.4711 YYXZ= -1.4401 ZZXY= -1.3633 N-N= 1.706256356494D+02 E-N=-7.949690948095D+02 KE= 1.945087521170D+02 B after Tr= -0.006587 0.015568 -0.005823 Rot= 0.997340 -0.060253 0.003376 -0.040880 Ang= -8.36 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,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,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=1.50364335 B2=1.33862213 B3=1.50597243 B4=1.53881201 B5=1.09611334 B6=1.0967601 B7=1.09570044 B8=1.09542832 B9=1.10058472 B10=1.09183815 B11=1.09091813 B12=1.09851779 B13=1.09866394 B14=1.09340925 A1=128.0441288 A2=128.28261806 A3=112.42733542 A4=111.11138833 A5=111.12164175 A6=110.95564097 A7=109.50151622 A8=108.58418377 A9=114.41495302 A10=114.66485774 A11=110.78422266 A12=110.83523977 A13=112.97892014 D1=-0.73540224 D2=-120.06451853 D3=-177.28035294 D4=-57.3020748 D5=62.35214664 D6=58.82153982 D7=-56.68220112 D8=59.09798721 D9=179.76493104 D10=122.24973189 D11=-119.80101875 D12=1.19454863 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 cis-2-pentene\\0 ,1\C,0.0248299818,-0.3572592523,0.1055610841\C,0.0869062702,0.24078306 77,1.4837610881\C,1.173339783,0.592395079,2.1822884154\C,2.6199685909, 0.4695471939,1.7821303906\C,3.4231298794,-0.4183476757,2.7488346146\H, 4.4813275459,-0.4540908803,2.4652775951\H,3.3646549568,-0.0379995119,3 .7758685346\H,3.0359346732,-1.4433466963,2.7528750708\H,2.7138363553,0 .0787499792,0.763096742\H,3.0730393811,1.4724571666,1.7685228797\H,1.0 144775165,1.0125873742,3.1774325054\H,-0.8841220771,0.4034756654,1.953 5881029\H,-0.501715258,-1.3212156773,0.1222783365\H,-0.5383043134,0.29 32203292,-0.5776801051\H,1.0127654114,-0.5238421369,-0.3323630178\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-196.5381166\RMSD=3.998e-09\RMSF=5. 169e-06\Dipole=0.0279839,-0.0243781,-0.0668815\Quadrupole=0.6294568,-0 .8390381,0.2095814,0.3129855,0.1821947,0.6921961\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 8 minutes 2.1 seconds. Elapsed time: 0 days 0 hours 8 minutes 3.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:12:32 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-1704971/135426/Gau-1981797.chk" ------------------- C5H10 cis-2-pentene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0248299818,-0.3572592523,0.1055610841 C,0,0.0869062702,0.2407830677,1.4837610881 C,0,1.173339783,0.592395079,2.1822884154 C,0,2.6199685909,0.4695471939,1.7821303906 C,0,3.4231298794,-0.4183476757,2.7488346146 H,0,4.4813275459,-0.4540908803,2.4652775951 H,0,3.3646549568,-0.0379995119,3.7758685346 H,0,3.0359346732,-1.4433466963,2.7528750708 H,0,2.7138363553,0.0787499792,0.763096742 H,0,3.0730393811,1.4724571666,1.7685228797 H,0,1.0144775165,1.0125873742,3.1774325054 H,0,-0.8841220771,0.4034756654,1.9535881029 H,0,-0.501715258,-1.3212156773,0.1222783365 H,0,-0.5383043134,0.2932203292,-0.5776801051 H,0,1.0127654114,-0.5238421369,-0.3323630178 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0985 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3386 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0909 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.506 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5388 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0954 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.7842 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.8352 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.9789 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.4585 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.7877 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.713 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.0441 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 114.6649 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 117.2906 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.2826 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 117.2975 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 114.415 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.4273 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 111.0142 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 108.9288 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.5015 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 108.5842 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 106.1596 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.1114 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.1216 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 110.9556 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.7598 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 108.1558 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.5851 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 122.2497 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) -57.9853 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -119.801 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 59.9639 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 1.1945 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -179.0405 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.7354 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) -179.8772 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 179.505 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 0.3631 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -120.0645 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 2.9893 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,10) 119.536 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,5) 59.098 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,9) -177.8482 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) -61.3015 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -177.2804 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -57.3021 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,8) 62.3521 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,6) 58.8215 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,7) 178.7998 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,8) -61.546 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -56.6822 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,7) 63.2961 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,8) -177.0497 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 0.024830 -0.357259 0.105561 2 6 0 0.086906 0.240783 1.483761 3 6 0 1.173340 0.592395 2.182288 4 6 0 2.619969 0.469547 1.782130 5 6 0 3.423130 -0.418348 2.748835 6 1 0 4.481328 -0.454091 2.465278 7 1 0 3.364655 -0.038000 3.775869 8 1 0 3.035935 -1.443347 2.752875 9 1 0 2.713836 0.078750 0.763097 10 1 0 3.073039 1.472457 1.768523 11 1 0 1.014478 1.012587 3.177433 12 1 0 -0.884122 0.403476 1.953588 13 1 0 -0.501715 -1.321216 0.122278 14 1 0 -0.538304 0.293220 -0.577680 15 1 0 1.012765 -0.523842 -0.332363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 C 2.556113 1.338622 0.000000 4 C 3.198318 2.560813 1.505972 0.000000 5 C 4.305702 3.628395 2.530638 1.538812 0.000000 6 H 5.043611 4.556003 3.481092 2.187340 1.096113 7 H 4.972677 4.009378 2.781862 2.187956 1.096760 8 H 4.153867 3.625426 2.817636 2.185071 1.095700 9 H 2.802358 2.728804 2.156633 1.095428 2.166416 10 H 3.924906 3.242700 2.134144 1.100585 2.158406 11 H 3.506034 2.079566 1.091838 2.195305 2.834233 12 H 2.195476 1.090918 2.078736 3.508905 4.456482 13 H 1.098518 2.154054 3.272821 3.963187 4.808157 14 H 1.098664 2.154803 3.261389 3.946452 5.221589 15 H 1.093409 2.177194 2.755947 2.835667 3.913408 6 7 8 9 10 6 H 0.000000 7 H 1.771366 0.000000 8 H 1.774965 1.769060 0.000000 9 H 2.511048 3.084476 2.525815 0.000000 10 H 2.486027 2.529023 3.077700 1.755656 0.000000 11 H 3.831104 2.642951 3.209073 3.096593 2.536569 12 H 5.457591 4.644105 4.406411 3.803685 4.103181 13 H 5.574250 5.472128 4.410207 3.565154 4.826344 14 H 5.917328 5.856294 5.184925 3.524216 4.465095 15 H 4.456746 4.758676 3.802288 2.111111 3.555793 11 12 13 14 15 11 H 0.000000 12 H 2.339550 0.000000 13 H 4.132728 2.544502 0.000000 14 H 4.126680 2.557160 1.760024 0.000000 15 H 3.831355 3.111860 1.770919 1.770195 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 2.075910 -0.674577 -0.082751 2 6 0 1.305790 0.615310 -0.146399 3 6 0 0.012525 0.818616 0.132957 4 6 0 -1.017351 -0.189605 0.569763 5 6 0 -2.199455 -0.283883 -0.410892 6 1 0 -2.957872 -0.987429 -0.048551 7 1 0 -2.683337 0.691652 -0.541558 8 1 0 -1.863977 -0.621828 -1.397709 9 1 0 -0.567829 -1.180417 0.696980 10 1 0 -1.404106 0.100525 1.558465 11 1 0 -0.369203 1.835824 0.024876 12 1 0 1.892435 1.480914 -0.457333 13 1 0 2.523682 -0.909762 -1.057907 14 1 0 2.907383 -0.598448 0.631336 15 1 0 1.458311 -1.526199 0.215335 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1631631 2.5420392 2.3269951 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 170.6256356494 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= 3.13D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135426/Gau-1981797.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) = -196.538116574 A.U. after 1 cycles NFock= 1 Conv=0.27D-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= 5.99D+01 5.99D+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= 7.74D+00 8.43D-01. 45 vectors produced by pass 2 Test12= 3.13D-15 2.08D-09 XBig12= 3.91D-02 5.34D-02. 45 vectors produced by pass 3 Test12= 3.13D-15 2.08D-09 XBig12= 5.54D-05 1.66D-03. 45 vectors produced by pass 4 Test12= 3.13D-15 2.08D-09 XBig12= 3.71D-08 3.59D-05. 13 vectors produced by pass 5 Test12= 3.13D-15 2.08D-09 XBig12= 1.39D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 3.13D-15 2.08D-09 XBig12= 9.80D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 241 with 48 vectors. Isotropic polarizability for W= 0.000000 54.08 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 -- -10.18170 -10.17874 -10.17724 -10.17533 -10.17306 Alpha occ. eigenvalues -- -0.79617 -0.74454 -0.67615 -0.61233 -0.52123 Alpha occ. eigenvalues -- -0.47372 -0.42846 -0.42131 -0.40449 -0.37758 Alpha occ. eigenvalues -- -0.36501 -0.36207 -0.33698 -0.31813 -0.23489 Alpha virt. eigenvalues -- 0.03395 0.10047 0.11685 0.13082 0.15706 Alpha virt. eigenvalues -- 0.16925 0.17500 0.17752 0.18854 0.19990 Alpha virt. eigenvalues -- 0.22727 0.23189 0.24472 0.32941 0.45570 Alpha virt. eigenvalues -- 0.49748 0.51628 0.52417 0.54869 0.58359 Alpha virt. eigenvalues -- 0.60174 0.61246 0.63130 0.65181 0.69242 Alpha virt. eigenvalues -- 0.71841 0.76637 0.78440 0.81438 0.84368 Alpha virt. eigenvalues -- 0.87902 0.88845 0.89624 0.90159 0.91294 Alpha virt. eigenvalues -- 0.92737 0.95242 0.97440 1.00500 1.02585 Alpha virt. eigenvalues -- 1.11587 1.21506 1.25483 1.36555 1.44832 Alpha virt. eigenvalues -- 1.51242 1.53764 1.58726 1.65115 1.77146 Alpha virt. eigenvalues -- 1.80654 1.85656 1.92844 1.96341 1.98415 Alpha virt. eigenvalues -- 2.04100 2.06341 2.11885 2.14713 2.27155 Alpha virt. eigenvalues -- 2.29628 2.32191 2.33760 2.41885 2.48629 Alpha virt. eigenvalues -- 2.51869 2.56499 2.63358 2.82683 3.01101 Alpha virt. eigenvalues -- 4.10443 4.17743 4.27787 4.39800 4.52461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111109 0.378685 -0.037898 -0.019204 0.000459 -0.000010 2 C 0.378685 4.819647 0.710870 -0.034028 -0.000426 -0.000053 3 C -0.037898 0.710870 4.822016 0.393151 -0.046590 0.004309 4 C -0.019204 -0.034028 0.393151 5.005727 0.362731 -0.027700 5 C 0.000459 -0.000426 -0.046590 0.362731 5.082990 0.366917 6 H -0.000010 -0.000053 0.004309 -0.027700 0.366917 0.581096 7 H -0.000000 0.000118 -0.003662 -0.036655 0.378431 -0.031111 8 H 0.000085 0.001166 -0.000629 -0.034679 0.376048 -0.029830 9 H 0.003133 -0.007231 -0.036824 0.369123 -0.036099 -0.002375 10 H 0.000468 0.000460 -0.035203 0.370514 -0.043469 -0.002641 11 H 0.006750 -0.036306 0.357984 -0.063781 -0.001848 -0.000089 12 H -0.063423 0.360322 -0.032446 0.006362 -0.000152 0.000004 13 H 0.368168 -0.030384 -0.000315 0.000570 0.000031 -0.000002 14 H 0.369127 -0.031681 0.000018 0.000322 -0.000018 0.000000 15 H 0.369993 -0.031871 -0.006304 0.003086 -0.000195 0.000015 7 8 9 10 11 12 1 C -0.000000 0.000085 0.003133 0.000468 0.006750 -0.063423 2 C 0.000118 0.001166 -0.007231 0.000460 -0.036306 0.360322 3 C -0.003662 -0.000629 -0.036824 -0.035203 0.357984 -0.032446 4 C -0.036655 -0.034679 0.369123 0.370514 -0.063781 0.006362 5 C 0.378431 0.376048 -0.036099 -0.043469 -0.001848 -0.000152 6 H -0.031111 -0.029830 -0.002375 -0.002641 -0.000089 0.000004 7 H 0.576306 -0.031731 0.004960 -0.004022 0.004325 -0.000003 8 H -0.031731 0.569175 -0.004383 0.005403 -0.000194 -0.000034 9 H 0.004960 -0.004383 0.595856 -0.036808 0.005559 -0.000006 10 H -0.004022 0.005403 -0.036808 0.605837 -0.002094 -0.000203 11 H 0.004325 -0.000194 0.005559 -0.002094 0.627185 -0.011742 12 H -0.000003 -0.000034 -0.000006 -0.000203 -0.011742 0.619766 13 H 0.000000 -0.000028 -0.000134 -0.000022 -0.000171 -0.001072 14 H 0.000000 0.000003 -0.000233 0.000045 -0.000163 -0.000978 15 H 0.000003 -0.000022 0.006784 -0.000217 -0.000020 0.004855 13 14 15 1 C 0.368168 0.369127 0.369993 2 C -0.030384 -0.031681 -0.031871 3 C -0.000315 0.000018 -0.006304 4 C 0.000570 0.000322 0.003086 5 C 0.000031 -0.000018 -0.000195 6 H -0.000002 0.000000 0.000015 7 H 0.000000 0.000000 0.000003 8 H -0.000028 0.000003 -0.000022 9 H -0.000134 -0.000233 0.006784 10 H -0.000022 0.000045 -0.000217 11 H -0.000171 -0.000163 -0.000020 12 H -0.001072 -0.000978 0.004855 13 H 0.574374 -0.035975 -0.028871 14 H -0.035975 0.573960 -0.028977 15 H -0.028871 -0.028977 0.558705 Mulliken charges: 1 1 C -0.487442 2 C -0.099288 3 C -0.088480 4 C -0.295539 5 C -0.438812 6 H 0.141469 7 H 0.143040 8 H 0.149650 9 H 0.138678 10 H 0.141952 11 H 0.114604 12 H 0.118751 13 H 0.153830 14 H 0.154550 15 H 0.153036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026026 2 C 0.019463 3 C 0.026124 4 C -0.014909 5 C -0.004652 APT charges: 1 1 C 0.061207 2 C 0.035943 3 C 0.002518 4 C 0.113791 5 C 0.106055 6 H -0.048574 7 H -0.027943 8 H -0.024309 9 H -0.041367 10 H -0.061272 11 H -0.023397 12 H -0.025909 13 H -0.027345 14 H -0.028568 15 H -0.010828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005535 2 C 0.010034 3 C -0.020880 4 C 0.011152 5 C 0.005229 Electronic spatial extent (au): = 594.0767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0275 Y= -0.1886 Z= 0.0382 Tot= 0.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7917 YY= -32.3369 ZZ= -34.0145 XY= -0.3021 XZ= -0.7839 YZ= -0.3021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9226 YY= 0.3775 ZZ= -1.3001 XY= -0.3021 XZ= -0.7839 YZ= -0.3021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8112 YYY= 1.2251 ZZZ= -0.0798 XYY= -0.5787 XXY= 0.6402 XXZ= 0.2804 XZZ= -0.1128 YZZ= -1.2178 YYZ= -0.4662 XYZ= -0.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.5922 YYYY= -136.1643 ZZZZ= -82.0391 XXXY= 1.7442 XXXZ= -3.1035 YYYX= 0.7494 YYYZ= -2.2031 ZZZX= -2.1552 ZZZY= 1.4825 XXYY= -120.7327 XXZZ= -111.9177 YYZZ= -38.3971 XXYZ= -1.4711 YYXZ= -1.4401 ZZXY= -1.3633 N-N= 1.706256356494D+02 E-N=-7.949690982992D+02 KE= 1.945087533110D+02 Exact polarizability: 72.466 -2.127 49.362 -4.616 -1.147 40.415 Approx polarizability: 95.406 -4.737 67.038 -9.212 -1.359 55.619 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 --- -8.9513 -3.6207 0.0006 0.0007 0.0010 4.9842 Low frequencies --- 59.0955 144.0210 220.4333 Diagonal vibrational polarizability: 1.6279241 0.6784573 3.1344839 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 -- 59.0947 144.0185 220.4331 Red. masses -- 2.2592 1.0437 1.2038 Frc consts -- 0.0046 0.0128 0.0345 IR Inten -- 0.1227 0.3222 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 -0.11 0.02 0.01 0.01 -0.08 -0.04 0.03 2 6 -0.02 0.01 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.02 3 6 0.01 0.07 0.11 -0.01 -0.02 0.02 0.01 0.06 -0.02 4 6 -0.03 0.10 0.10 -0.01 -0.02 -0.01 0.05 0.02 -0.01 5 6 0.15 -0.11 -0.09 0.00 0.03 -0.02 0.03 -0.03 0.01 6 1 0.11 -0.07 -0.10 -0.00 0.01 -0.07 0.31 -0.45 -0.22 7 1 0.14 -0.16 -0.36 0.00 0.03 0.03 -0.34 -0.16 0.41 8 1 0.35 -0.28 0.03 0.01 0.09 -0.04 0.11 0.47 -0.13 9 1 -0.01 0.14 0.35 -0.02 -0.03 -0.05 0.10 0.04 -0.07 10 1 -0.21 0.26 -0.01 -0.01 -0.06 0.00 0.05 -0.05 0.01 11 1 0.06 0.10 0.17 -0.02 -0.02 0.01 0.01 0.06 -0.03 12 1 0.01 -0.02 0.02 -0.03 -0.00 -0.03 0.04 -0.03 -0.04 13 1 -0.25 -0.05 -0.18 -0.44 -0.28 -0.13 -0.08 -0.09 0.05 14 1 -0.01 -0.14 -0.22 0.35 0.22 -0.40 -0.09 -0.07 0.05 15 1 -0.14 -0.02 -0.06 0.15 0.10 0.55 -0.14 0.01 0.04 4 5 6 A A A Frequencies -- 260.4201 304.8123 471.7825 Red. masses -- 2.2760 2.0698 2.2647 Frc consts -- 0.0909 0.1133 0.2970 IR Inten -- 0.0212 0.0265 1.1914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.18 -0.00 -0.06 0.05 -0.02 0.02 2 6 0.10 0.07 0.17 0.04 -0.07 0.07 -0.02 -0.05 -0.16 3 6 0.04 0.08 -0.08 0.01 -0.04 -0.01 0.07 0.11 0.20 4 6 0.05 0.04 -0.14 -0.14 0.12 0.03 -0.01 0.05 -0.08 5 6 -0.11 -0.11 0.05 -0.11 -0.03 -0.02 -0.10 -0.06 -0.03 6 1 -0.05 -0.02 0.35 0.10 -0.30 -0.12 0.01 -0.06 0.18 7 1 -0.12 -0.13 -0.07 -0.39 -0.15 0.13 -0.20 -0.12 -0.11 8 1 -0.31 -0.34 0.06 -0.01 0.20 -0.06 -0.20 -0.19 -0.02 9 1 0.10 0.06 -0.17 -0.20 0.11 0.26 0.04 0.05 -0.27 10 1 0.13 0.01 -0.10 -0.20 0.34 -0.06 -0.06 -0.20 -0.03 11 1 0.09 0.11 0.01 0.13 0.00 -0.05 0.23 0.20 0.51 12 1 0.22 0.07 0.40 0.01 -0.03 0.13 0.04 -0.07 -0.11 13 1 -0.28 -0.04 -0.12 0.15 0.16 -0.12 0.21 -0.19 0.14 14 1 0.08 -0.22 -0.17 0.22 0.04 -0.11 -0.06 0.24 0.13 15 1 -0.13 0.03 0.02 0.29 -0.11 -0.12 0.11 -0.02 0.15 7 8 9 A A A Frequencies -- 571.6492 725.5131 800.8813 Red. masses -- 2.3072 1.2314 1.2570 Frc consts -- 0.4442 0.3819 0.4750 IR Inten -- 6.3115 26.9570 3.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.01 2 6 0.16 0.14 -0.09 -0.05 -0.03 -0.04 0.04 0.03 -0.02 3 6 0.13 -0.14 0.04 -0.04 -0.04 -0.08 -0.00 -0.00 -0.07 4 6 -0.06 -0.06 0.03 0.02 -0.00 -0.03 -0.07 0.02 0.08 5 6 -0.08 -0.01 -0.03 0.05 0.01 0.03 -0.04 0.01 0.02 6 1 -0.06 -0.04 -0.05 0.01 0.03 0.00 -0.04 -0.11 -0.24 7 1 -0.09 -0.01 0.05 0.10 0.04 0.10 -0.12 -0.08 -0.34 8 1 -0.10 0.05 -0.06 0.02 0.06 0.00 0.44 -0.06 0.21 9 1 -0.32 -0.14 0.33 -0.01 0.01 0.18 -0.06 -0.04 -0.41 10 1 -0.14 0.26 -0.09 0.05 0.25 -0.09 0.27 -0.29 0.30 11 1 0.03 -0.16 0.19 0.09 0.07 0.54 0.08 0.05 0.12 12 1 0.07 0.23 -0.03 0.11 0.10 0.63 0.08 0.08 0.20 13 1 -0.07 -0.25 0.08 0.10 -0.11 0.07 0.04 -0.13 0.03 14 1 -0.12 -0.15 0.09 -0.09 0.25 0.04 -0.01 -0.04 0.03 15 1 -0.41 0.34 0.07 0.07 -0.02 0.11 -0.06 0.07 0.03 10 11 12 A A A Frequencies -- 870.1991 946.1415 1013.9527 Red. masses -- 2.0635 1.9696 1.1851 Frc consts -- 0.9207 1.0388 0.7179 IR Inten -- 1.4904 9.7948 0.3330 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.00 0.16 -0.12 -0.02 0.02 -0.01 0.03 2 6 0.03 0.08 -0.03 -0.04 0.11 -0.02 -0.00 0.02 0.06 3 6 -0.03 0.18 -0.05 -0.11 0.00 0.02 -0.03 -0.02 -0.08 4 6 -0.02 -0.11 0.09 -0.06 0.02 -0.07 0.04 0.01 0.00 5 6 -0.08 -0.08 -0.03 0.10 0.04 0.04 -0.02 0.00 -0.01 6 1 -0.44 0.14 -0.36 0.27 -0.01 0.29 -0.02 -0.01 -0.04 7 1 0.33 0.16 0.22 -0.05 -0.04 0.06 -0.02 -0.00 -0.05 8 1 -0.10 0.20 -0.13 -0.04 -0.07 0.03 0.02 0.00 0.00 9 1 0.24 0.04 0.29 -0.10 0.00 -0.08 0.01 -0.00 0.03 10 1 -0.14 -0.03 0.02 -0.17 -0.03 -0.10 0.12 0.12 -0.00 11 1 -0.07 0.18 0.03 -0.28 -0.05 0.04 0.09 0.10 0.70 12 1 0.18 0.02 0.06 -0.24 0.27 0.05 -0.20 -0.08 -0.60 13 1 0.09 -0.18 0.02 0.09 -0.46 0.04 -0.07 0.08 -0.03 14 1 0.07 -0.13 0.02 0.08 -0.42 0.10 0.07 -0.16 -0.02 15 1 0.05 -0.08 0.01 -0.18 0.13 0.02 -0.01 -0.02 -0.05 13 14 15 A A A Frequencies -- 1035.6942 1061.3251 1075.5305 Red. masses -- 2.3624 1.3950 1.5153 Frc consts -- 1.4930 0.9258 1.0327 IR Inten -- 3.2027 0.0832 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.00 0.04 0.09 -0.03 0.04 0.03 0.15 2 6 -0.07 0.02 -0.02 -0.02 -0.10 0.03 -0.03 -0.03 -0.14 3 6 -0.04 -0.06 0.07 -0.01 -0.04 0.00 0.01 0.01 0.02 4 6 0.24 0.05 0.08 -0.00 0.08 -0.00 -0.01 -0.00 -0.02 5 6 -0.15 0.04 -0.13 -0.00 -0.06 -0.00 0.00 -0.00 0.02 6 1 -0.04 -0.07 -0.09 -0.19 0.09 -0.11 -0.03 -0.01 -0.04 7 1 -0.30 -0.06 -0.28 0.23 0.08 0.17 0.04 0.01 -0.00 8 1 -0.08 -0.06 -0.07 -0.07 0.11 -0.08 0.06 0.02 0.03 9 1 0.24 0.07 0.16 0.33 0.21 -0.09 -0.02 -0.00 -0.00 10 1 0.44 0.26 0.10 -0.00 -0.13 0.05 0.03 0.03 -0.02 11 1 -0.31 -0.18 -0.13 0.35 0.08 -0.07 0.02 0.02 0.08 12 1 -0.18 0.19 0.25 -0.30 0.08 0.05 0.06 0.05 0.26 13 1 0.01 -0.15 0.01 -0.06 -0.23 0.01 -0.42 0.42 -0.17 14 1 0.02 -0.11 0.03 -0.04 -0.21 0.10 0.34 -0.49 -0.17 15 1 -0.02 -0.00 0.00 -0.35 0.39 0.01 -0.07 -0.05 -0.30 16 17 18 A A A Frequencies -- 1103.6174 1182.9630 1294.2690 Red. masses -- 1.6455 2.0525 1.1932 Frc consts -- 1.1808 1.6923 1.1776 IR Inten -- 3.3253 0.7729 0.2273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.06 0.10 -0.03 -0.02 -0.03 0.01 2 6 0.02 -0.01 -0.02 -0.03 -0.15 0.04 -0.01 0.04 -0.00 3 6 -0.01 -0.00 -0.09 -0.01 0.16 -0.02 0.02 -0.02 -0.02 4 6 0.00 -0.00 0.17 0.05 -0.15 0.00 0.03 -0.07 -0.02 5 6 0.04 0.04 -0.13 -0.02 0.08 0.01 -0.04 0.07 0.04 6 1 0.26 0.06 0.40 0.16 -0.11 0.03 0.09 -0.11 -0.05 7 1 -0.23 -0.06 0.11 -0.25 -0.07 -0.22 -0.14 -0.02 -0.21 8 1 -0.48 -0.14 -0.23 0.10 -0.13 0.12 0.18 -0.08 0.16 9 1 0.08 -0.00 -0.08 -0.32 -0.29 0.27 0.34 0.11 0.23 10 1 -0.30 -0.37 0.16 -0.02 0.15 -0.11 -0.41 -0.13 -0.17 11 1 0.13 0.07 0.12 0.00 0.16 -0.04 0.47 0.14 -0.11 12 1 0.10 -0.02 0.13 0.09 -0.23 0.02 -0.30 0.25 0.04 13 1 -0.05 0.05 -0.02 -0.06 -0.18 -0.02 0.02 0.01 0.02 14 1 0.03 -0.04 -0.02 -0.04 -0.15 0.10 0.01 0.01 -0.03 15 1 -0.02 0.02 -0.04 -0.32 0.39 0.01 0.11 -0.13 -0.01 19 20 21 A A A Frequencies -- 1315.7414 1355.6025 1431.9373 Red. masses -- 1.1448 1.3637 1.2457 Frc consts -- 1.1676 1.4765 1.5049 IR Inten -- 0.2807 9.5313 1.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.00 0.02 -0.00 0.03 -0.07 0.01 2 6 0.04 -0.02 -0.01 0.00 0.02 -0.00 0.04 -0.04 -0.00 3 6 -0.04 -0.05 0.00 -0.03 -0.01 0.03 0.04 0.03 -0.01 4 6 0.02 0.03 -0.02 -0.13 -0.08 -0.02 -0.05 -0.01 -0.02 5 6 -0.03 0.03 0.03 0.03 0.04 -0.04 0.07 0.02 0.04 6 1 0.01 -0.05 -0.05 0.17 -0.01 0.15 -0.13 0.07 -0.24 7 1 -0.03 0.01 -0.12 -0.10 -0.01 0.07 -0.25 -0.15 -0.18 8 1 0.14 0.01 0.10 -0.03 -0.13 0.01 -0.30 -0.03 -0.07 9 1 0.41 0.23 0.06 0.51 0.24 0.19 0.20 0.12 0.13 10 1 -0.38 -0.17 -0.12 0.57 0.24 0.16 0.09 -0.06 0.06 11 1 -0.42 -0.17 0.16 0.17 0.06 -0.06 -0.28 -0.08 0.09 12 1 0.44 -0.30 -0.04 0.22 -0.14 -0.07 -0.26 0.18 0.02 13 1 -0.02 -0.05 -0.00 0.01 -0.09 0.03 -0.16 0.31 -0.16 14 1 -0.01 -0.04 0.03 0.01 -0.09 0.00 -0.10 0.37 0.09 15 1 -0.06 0.09 -0.01 0.05 -0.02 -0.01 -0.28 0.17 0.02 22 23 24 A A A Frequencies -- 1436.5511 1460.4553 1510.8997 Red. masses -- 1.2156 1.4194 1.0745 Frc consts -- 1.4781 1.7838 1.4452 IR Inten -- 0.8418 6.1356 0.9173 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 0.08 -0.07 -0.01 -0.01 -0.01 0.02 2 6 0.01 -0.01 -0.00 -0.07 0.10 -0.00 -0.01 0.01 0.00 3 6 0.01 0.01 -0.01 -0.07 -0.07 0.03 -0.03 -0.01 0.00 4 6 -0.01 -0.00 -0.00 0.05 0.01 0.00 0.01 0.04 -0.05 5 6 -0.09 -0.00 -0.07 0.02 -0.00 0.02 -0.01 -0.01 0.01 6 1 0.25 -0.10 0.39 -0.06 0.00 -0.13 0.07 -0.04 0.09 7 1 0.28 0.21 0.27 -0.03 -0.05 -0.12 0.10 0.01 -0.22 8 1 0.44 -0.03 0.13 -0.14 0.04 -0.05 -0.05 0.21 -0.09 9 1 0.04 0.02 0.06 -0.12 -0.07 -0.06 -0.17 0.01 0.52 10 1 0.03 -0.05 0.03 -0.03 0.05 -0.04 0.19 -0.47 0.19 11 1 -0.07 -0.01 0.02 0.50 0.13 -0.15 0.07 0.02 -0.01 12 1 -0.08 0.07 0.01 0.45 -0.27 -0.06 0.07 -0.05 -0.02 13 1 -0.14 0.27 -0.15 -0.25 0.15 -0.19 0.23 -0.05 0.13 14 1 -0.09 0.31 0.09 -0.15 0.23 0.21 0.23 0.11 -0.27 15 1 -0.25 0.16 0.03 -0.20 0.14 0.02 -0.18 0.06 -0.15 25 26 27 A A A Frequencies -- 1514.3850 1525.1987 1528.1426 Red. masses -- 1.0463 1.0627 1.0429 Frc consts -- 1.4138 1.4565 1.4349 IR Inten -- 4.8281 2.4647 5.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 -0.03 -0.04 0.02 -0.00 -0.01 0.00 2 6 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.00 0.00 4 6 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.01 5 6 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.03 -0.03 -0.03 6 1 0.01 -0.02 0.00 -0.00 -0.08 -0.18 -0.34 0.53 0.30 7 1 0.02 0.00 -0.04 -0.01 0.03 0.17 -0.46 -0.24 0.12 8 1 -0.02 0.02 -0.01 -0.05 -0.26 0.08 0.38 0.23 0.02 9 1 -0.03 0.01 0.12 0.07 -0.01 -0.26 0.03 -0.00 0.01 10 1 0.04 -0.11 0.04 -0.08 0.24 -0.10 -0.03 0.02 -0.04 11 1 0.02 0.01 0.01 0.06 0.03 -0.03 0.05 0.02 -0.01 12 1 0.03 -0.01 0.03 0.05 -0.03 -0.01 0.02 -0.01 -0.01 13 1 0.24 0.48 -0.03 0.44 0.17 0.17 0.09 0.04 0.03 14 1 -0.07 -0.42 0.09 0.33 0.11 -0.40 0.06 0.02 -0.07 15 1 0.10 0.16 0.67 -0.34 0.21 -0.00 -0.07 0.05 0.01 28 29 30 A A A Frequencies -- 1537.8730 1749.7007 3019.0562 Red. masses -- 1.0731 6.1517 1.0702 Frc consts -- 1.4953 11.0961 5.7475 IR Inten -- 5.0103 1.8428 33.3529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.06 -0.03 -0.01 0.00 -0.00 0.00 2 6 0.01 -0.01 -0.00 -0.46 0.13 0.09 -0.00 0.00 -0.00 3 6 -0.00 0.01 0.00 0.46 -0.02 -0.11 -0.00 0.00 -0.00 4 6 -0.02 -0.04 0.04 -0.07 -0.01 0.02 0.02 -0.00 -0.07 5 6 -0.02 -0.03 0.03 -0.01 -0.00 0.00 -0.01 0.00 0.01 6 1 0.15 -0.04 0.31 0.01 -0.01 0.02 0.03 0.04 -0.02 7 1 0.18 0.01 -0.53 0.02 0.01 -0.00 0.01 -0.02 0.00 8 1 -0.07 0.55 -0.20 0.03 0.01 0.01 0.02 -0.02 -0.06 9 1 0.15 0.00 -0.27 0.19 0.10 -0.04 0.10 -0.22 0.01 10 1 -0.05 0.30 -0.08 -0.12 -0.09 0.01 -0.34 0.26 0.86 11 1 -0.01 0.01 -0.01 -0.22 -0.30 0.12 0.01 -0.02 0.00 12 1 -0.03 0.02 0.01 0.16 -0.37 0.04 -0.00 -0.01 0.00 13 1 0.08 0.06 0.02 0.18 -0.09 0.07 -0.01 0.01 0.04 14 1 0.05 0.03 -0.07 0.14 -0.12 -0.10 -0.03 -0.00 -0.03 15 1 -0.07 0.05 0.02 -0.18 0.15 0.02 0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 3033.1624 3045.0915 3074.9229 Red. masses -- 1.0406 1.0350 1.0999 Frc consts -- 5.6406 5.6546 6.1273 IR Inten -- 31.2159 33.7359 26.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.09 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 -0.00 -0.00 4 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 -0.39 -0.37 0.20 0.00 0.00 -0.00 7 1 -0.01 0.02 -0.00 -0.27 0.56 -0.07 0.00 -0.00 0.00 8 1 0.00 -0.00 -0.01 0.18 -0.17 -0.47 0.00 -0.00 -0.00 9 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 10 1 0.03 -0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.02 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 12 1 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 -0.25 0.13 0.58 0.01 -0.00 -0.01 -0.30 0.14 0.63 14 1 -0.50 -0.06 -0.45 0.02 0.00 0.01 0.53 0.05 0.44 15 1 0.20 0.26 -0.09 -0.01 -0.01 0.00 0.00 0.01 -0.02 34 35 36 A A A Frequencies -- 3084.4612 3111.5109 3118.5374 Red. masses -- 1.0916 1.1003 1.1015 Frc consts -- 6.1187 6.2763 6.3114 IR Inten -- 7.5193 31.3060 33.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 4 6 0.03 -0.07 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.01 5 6 -0.01 0.03 0.01 -0.01 -0.08 0.01 0.05 -0.00 -0.07 6 1 -0.11 -0.09 0.06 0.43 0.39 -0.21 -0.35 -0.34 0.17 7 1 0.12 -0.25 0.03 -0.29 0.58 -0.07 -0.06 0.16 -0.03 8 1 0.06 -0.05 -0.17 -0.04 0.02 0.12 -0.24 0.24 0.69 9 1 -0.37 0.80 -0.09 -0.11 0.24 -0.03 -0.02 0.04 -0.01 10 1 -0.06 0.04 0.17 -0.01 0.01 0.04 -0.03 0.03 0.09 11 1 0.05 -0.13 0.01 0.08 -0.22 0.02 0.08 -0.21 0.02 12 1 0.03 0.05 -0.02 0.07 0.11 -0.04 0.08 0.13 -0.05 13 1 -0.02 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.03 14 1 -0.04 -0.00 -0.04 -0.03 -0.00 -0.03 -0.01 -0.00 -0.01 15 1 -0.06 -0.08 0.03 -0.08 -0.10 0.04 -0.06 -0.08 0.03 37 38 39 A A A Frequencies -- 3124.0701 3133.2343 3152.2491 Red. masses -- 1.0872 1.0943 1.0944 Frc consts -- 6.2520 6.3297 6.4070 IR Inten -- 29.1995 11.5501 68.0103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.05 -0.05 0.02 -0.03 -0.02 0.01 2 6 0.02 0.04 -0.01 0.01 0.01 -0.00 -0.04 -0.05 0.02 3 6 0.02 -0.05 0.00 -0.02 0.04 -0.00 0.02 -0.04 0.00 4 6 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 5 6 0.02 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 7 1 -0.10 0.21 -0.03 0.00 -0.00 0.00 -0.02 0.03 -0.01 8 1 -0.08 0.07 0.23 -0.00 -0.00 0.00 -0.01 0.00 0.02 9 1 -0.12 0.25 -0.03 -0.02 0.05 -0.01 -0.04 0.08 -0.01 10 1 -0.03 0.02 0.09 0.01 -0.00 -0.01 -0.01 0.01 0.03 11 1 -0.21 0.58 -0.06 0.17 -0.46 0.05 -0.17 0.45 -0.05 12 1 -0.30 -0.45 0.16 -0.05 -0.07 0.03 0.42 0.63 -0.22 13 1 0.02 -0.01 -0.05 0.07 -0.05 -0.17 0.04 -0.03 -0.09 14 1 0.04 0.00 0.04 0.13 0.01 0.13 0.07 0.00 0.07 15 1 0.16 0.21 -0.07 0.47 0.63 -0.22 0.19 0.26 -0.09 ------------------- - 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 -- 161.669340 709.958051 775.567267 X 0.999961 -0.008733 0.001529 Y 0.008771 0.999609 -0.026569 Z -0.001296 0.026581 0.999646 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.53575 0.12200 0.11168 Rotational constants (GHZ): 11.16316 2.54204 2.32700 Zero-point vibrational energy 361302.6 (Joules/Mol) 86.35340 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.02 207.21 317.15 374.69 438.56 (Kelvin) 678.79 822.48 1043.85 1152.29 1252.02 1361.29 1458.85 1490.13 1527.01 1547.45 1587.86 1702.02 1862.16 1893.06 1950.41 2060.24 2066.88 2101.27 2173.85 2178.86 2194.42 2198.66 2212.66 2517.43 4343.75 4364.04 4381.21 4424.13 4437.85 4476.77 4486.88 4494.84 4508.03 4535.38 Zero-point correction= 0.137613 (Hartree/Particle) Thermal correction to Energy= 0.144279 Thermal correction to Enthalpy= 0.145223 Thermal correction to Gibbs Free Energy= 0.107462 Sum of electronic and zero-point Energies= -196.400504 Sum of electronic and thermal Energies= -196.393837 Sum of electronic and thermal Enthalpies= -196.392893 Sum of electronic and thermal Free Energies= -196.430655 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.537 22.759 79.476 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.990 Vibrational 88.759 16.798 14.827 Vibration 1 0.596 1.974 4.487 Vibration 2 0.616 1.909 2.750 Vibration 3 0.647 1.810 1.956 Vibration 4 0.668 1.745 1.659 Vibration 5 0.696 1.665 1.390 Vibration 6 0.829 1.313 0.733 Vibration 7 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.372388D-49 -49.429004 -113.814488 Total V=0 0.738720D+14 13.868480 31.933355 Vib (Bot) 0.151210D-61 -61.820418 -142.346774 Vib (Bot) 1 0.349480D+01 0.543422 1.251275 Vib (Bot) 2 0.141032D+01 0.149318 0.343817 Vib (Bot) 3 0.897177D+00 -0.047122 -0.108502 Vib (Bot) 4 0.745685D+00 -0.127445 -0.293452 Vib (Bot) 5 0.622213D+00 -0.206061 -0.474472 Vib (Bot) 6 0.356988D+00 -0.447347 -1.030054 Vib (Bot) 7 0.268791D+00 -0.570585 -1.313820 Vib (V=0) 0.299961D+02 1.477065 3.401069 Vib (V=0) 1 0.403038D+01 0.605346 1.393861 Vib (V=0) 2 0.199633D+01 0.300232 0.691311 Vib (V=0) 3 0.152710D+01 0.183866 0.423368 Vib (V=0) 4 0.139780D+01 0.145445 0.334900 Vib (V=0) 5 0.129822D+01 0.113347 0.260991 Vib (V=0) 6 0.111436D+01 0.047026 0.108282 Vib (V=0) 7 0.106767D+01 0.028437 0.065478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362829 16.953540 Rotational 0.106804D+06 5.028586 11.578746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011275 0.000012924 0.000011137 2 6 -0.000002388 -0.000006708 -0.000006588 3 6 -0.000008772 -0.000001912 0.000001152 4 6 0.000015291 -0.000004639 0.000005943 5 6 -0.000003801 0.000003264 -0.000001893 6 1 0.000000156 -0.000000658 0.000000465 7 1 -0.000000102 -0.000000622 0.000001491 8 1 0.000000573 0.000001002 -0.000000500 9 1 -0.000001534 0.000002488 -0.000006274 10 1 -0.000005182 0.000000430 -0.000000613 11 1 0.000002758 0.000000823 0.000002777 12 1 -0.000000818 0.000002175 0.000001696 13 1 -0.000003401 -0.000003892 -0.000002952 14 1 -0.000008399 -0.000000279 -0.000006161 15 1 0.000004344 -0.000004395 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015291 RMS 0.000005165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007875 RMS 0.000002771 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 --- 0.00132 0.00171 0.00259 0.01512 0.02131 Eigenvalues --- 0.02875 0.04103 0.04515 0.04764 0.04793 Eigenvalues --- 0.05881 0.06104 0.07924 0.10537 0.11716 Eigenvalues --- 0.12503 0.12541 0.12962 0.13887 0.14718 Eigenvalues --- 0.14983 0.16555 0.17565 0.19985 0.23676 Eigenvalues --- 0.28613 0.30914 0.31706 0.32927 0.32973 Eigenvalues --- 0.33585 0.33767 0.33925 0.34319 0.34644 Eigenvalues --- 0.34844 0.34990 0.35359 0.63840 Angle between quadratic step and forces= 68.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017058 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84147 -0.00000 0.00000 -0.00002 -0.00002 2.84145 R2 2.07590 0.00001 0.00000 0.00002 0.00002 2.07592 R3 2.07617 0.00001 0.00000 0.00002 0.00002 2.07620 R4 2.06624 0.00000 0.00000 0.00001 0.00001 2.06625 R5 2.52963 0.00000 0.00000 0.00000 0.00000 2.52963 R6 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R7 2.84588 0.00001 0.00000 0.00003 0.00003 2.84591 R8 2.06328 0.00000 0.00000 0.00001 0.00001 2.06328 R9 2.90793 -0.00000 0.00000 -0.00002 -0.00002 2.90791 R10 2.07006 0.00001 0.00000 0.00001 0.00001 2.07007 R11 2.07980 -0.00000 0.00000 -0.00001 -0.00001 2.07980 R12 2.07135 0.00000 0.00000 0.00000 0.00000 2.07136 R13 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R14 2.07057 -0.00000 0.00000 -0.00000 -0.00000 2.07057 A1 1.93355 0.00000 0.00000 -0.00001 -0.00001 1.93354 A2 1.93444 0.00001 0.00000 0.00006 0.00006 1.93450 A3 1.97185 -0.00000 0.00000 0.00000 0.00000 1.97186 A4 1.85805 -0.00001 0.00000 -0.00007 -0.00007 1.85799 A5 1.88125 -0.00000 0.00000 -0.00004 -0.00004 1.88121 A6 1.87995 0.00000 0.00000 0.00005 0.00005 1.87999 A7 2.23479 -0.00000 0.00000 -0.00003 -0.00003 2.23477 A8 2.00128 0.00000 0.00000 0.00003 0.00003 2.00131 A9 2.04711 -0.00000 0.00000 -0.00001 -0.00001 2.04710 A10 2.23895 -0.00000 0.00000 -0.00000 -0.00000 2.23895 A11 2.04723 0.00000 0.00000 0.00003 0.00003 2.04726 A12 1.99692 -0.00000 0.00000 -0.00003 -0.00003 1.99689 A13 1.96223 -0.00000 0.00000 0.00000 0.00000 1.96223 A14 1.93756 -0.00000 0.00000 -0.00001 -0.00001 1.93755 A15 1.90117 -0.00000 0.00000 -0.00006 -0.00006 1.90110 A16 1.91116 0.00000 0.00000 0.00005 0.00005 1.91121 A17 1.89515 0.00000 0.00000 0.00004 0.00004 1.89519 A18 1.85284 -0.00000 0.00000 -0.00002 -0.00002 1.85282 A19 1.93926 0.00000 0.00000 0.00002 0.00002 1.93928 A20 1.93944 0.00000 0.00000 0.00001 0.00001 1.93944 A21 1.93654 -0.00000 0.00000 -0.00001 -0.00001 1.93653 A22 1.88076 -0.00000 0.00000 -0.00000 -0.00000 1.88076 A23 1.88768 -0.00000 0.00000 -0.00001 -0.00001 1.88767 A24 1.87771 -0.00000 0.00000 -0.00001 -0.00001 1.87771 D1 2.13366 0.00000 0.00000 0.00013 0.00013 2.13379 D2 -1.01204 0.00000 0.00000 0.00012 0.00012 -1.01191 D3 -2.09092 -0.00000 0.00000 0.00007 0.00007 -2.09085 D4 1.04657 -0.00000 0.00000 0.00007 0.00007 1.04664 D5 0.02085 0.00000 0.00000 0.00018 0.00018 0.02103 D6 -3.12485 0.00000 0.00000 0.00018 0.00018 -3.12467 D7 -0.01284 0.00000 0.00000 0.00010 0.00010 -0.01274 D8 -3.13945 0.00000 0.00000 0.00004 0.00004 -3.13941 D9 3.13295 0.00000 0.00000 0.00010 0.00010 3.13305 D10 0.00634 0.00000 0.00000 0.00004 0.00004 0.00638 D11 -2.09552 -0.00000 0.00000 0.00014 0.00014 -2.09538 D12 0.05217 0.00000 0.00000 0.00020 0.00020 0.05238 D13 2.08630 -0.00000 0.00000 0.00013 0.00013 2.08643 D14 1.03145 0.00000 0.00000 0.00020 0.00020 1.03165 D15 -3.10404 0.00000 0.00000 0.00026 0.00026 -3.10378 D16 -1.06991 -0.00000 0.00000 0.00019 0.00019 -1.06972 D17 -3.09413 0.00000 0.00000 0.00001 0.00001 -3.09411 D18 -1.00011 0.00000 0.00000 0.00003 0.00003 -1.00008 D19 1.08825 0.00000 0.00000 0.00002 0.00002 1.08827 D20 1.02663 0.00000 0.00000 -0.00001 -0.00001 1.02662 D21 3.12065 0.00000 0.00000 0.00000 0.00000 3.12065 D22 -1.07418 0.00000 0.00000 -0.00001 -0.00001 -1.07419 D23 -0.98929 -0.00000 0.00000 -0.00004 -0.00004 -0.98933 D24 1.10472 -0.00000 0.00000 -0.00002 -0.00002 1.10470 D25 -3.09010 -0.00000 0.00000 -0.00004 -0.00004 -3.09014 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.526859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5036 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3386 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0909 -DE/DX = 0.0 ! ! R7 R(3,4) 1.506 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5388 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0968 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.7842 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.8352 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.9789 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.4585 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7877 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.713 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.0441 -DE/DX = 0.0 ! ! A8 A(1,2,12) 114.6649 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.2906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.2826 -DE/DX = 0.0 ! ! A11 A(2,3,11) 117.2975 -DE/DX = 0.0 ! ! A12 A(4,3,11) 114.415 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4273 -DE/DX = 0.0 ! ! A14 A(3,4,9) 111.0142 -DE/DX = 0.0 ! ! A15 A(3,4,10) 108.9288 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.5015 -DE/DX = 0.0 ! ! A17 A(5,4,10) 108.5842 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.1596 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1114 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.1216 -DE/DX = 0.0 ! ! A21 A(4,5,8) 110.9556 -DE/DX = 0.0 ! ! A22 A(6,5,7) 107.7598 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.1558 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.5851 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 122.2497 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -57.9853 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -119.801 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 59.9639 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 1.1945 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -179.0405 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.7354 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) -179.8772 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 179.505 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 0.3631 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.0645 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.9893 -DE/DX = 0.0 ! ! D13 D(2,3,4,10) 119.536 -DE/DX = 0.0 ! ! D14 D(11,3,4,5) 59.098 -DE/DX = 0.0 ! ! D15 D(11,3,4,9) -177.8482 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) -61.3015 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -177.2804 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -57.3021 -DE/DX = 0.0 ! ! D19 D(3,4,5,8) 62.3521 -DE/DX = 0.0 ! ! D20 D(9,4,5,6) 58.8215 -DE/DX = 0.0 ! ! D21 D(9,4,5,7) 178.7998 -DE/DX = 0.0 ! ! D22 D(9,4,5,8) -61.546 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -56.6822 -DE/DX = 0.0 ! ! D24 D(10,4,5,7) 63.2961 -DE/DX = 0.0 ! ! D25 D(10,4,5,8) -177.0497 -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 0.764888D-01 0.194415D+00 0.648499D+00 x 0.279836D-01 0.711273D-01 0.237255D+00 y -0.243781D-01 -0.619630D-01 -0.206686D+00 z -0.668816D-01 -0.169996D+00 -0.567046D+00 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 0.540807D+02 0.801393D+01 0.891670D+01 aniso 0.300338D+02 0.445054D+01 0.495190D+01 xx 0.663360D+02 0.982998D+01 0.109373D+02 yx 0.277354D+01 0.410997D+00 0.457296D+00 yy 0.417411D+02 0.618539D+01 0.688217D+01 zx 0.105306D+02 0.156048D+01 0.173627D+01 zy 0.555480D+01 0.823136D+00 0.915863D+00 zz 0.541650D+02 0.802642D+01 0.893060D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.07455403 0.69919408 0.05791186 6 1.20662311 0.45307427 -2.53666322 6 3.63734780 0.11762733 -3.15154273 6 5.88477216 -0.07387407 -1.41619897 6 7.85811082 2.00088882 -1.92351480 1 9.51477594 1.76959335 -0.70184768 1 8.51026447 1.94652700 -3.89006318 1 7.06096539 3.88083685 -1.58054226 1 5.29902800 -0.00017871 0.56789255 1 6.78830394 -1.92784818 -1.68451541 1 4.09597995 -0.01535412 -5.15879870 1 -0.15337507 0.55941123 -4.08231197 1 -0.95118029 2.49405623 0.24683130 1 -1.30952344 -0.80872399 0.40577801 1 1.48581961 0.61703738 1.56487707 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.764888D-01 0.194415D+00 0.648499D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.764888D-01 0.194415D+00 0.648499D+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 0.540807D+02 0.801393D+01 0.891670D+01 aniso 0.300338D+02 0.445054D+01 0.495190D+01 xx 0.723401D+02 0.107197D+02 0.119273D+02 yx -0.135377D+01 -0.200608D+00 -0.223206D+00 yy 0.396582D+02 0.587673D+01 0.653875D+01 zx -0.446736D+01 -0.661994D+00 -0.736568D+00 zy 0.903515D+00 0.133887D+00 0.148970D+00 zz 0.502438D+02 0.744536D+01 0.828408D+01 ---------------------------------------------------------------------- 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 cis-2-pentene\\0,1\C,0.0248299818,-0.3572592523,0.1055610841\C ,0.0869062702,0.2407830677,1.4837610881\C,1.173339783,0.592395079,2.18 22884154\C,2.6199685909,0.4695471939,1.7821303906\C,3.4231298794,-0.41 83476757,2.7488346146\H,4.4813275459,-0.4540908803,2.4652775951\H,3.36 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I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 2 minutes 10.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:14:43 2024.