Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/236387/Gau-2726739.inp" -scrdir="/scratch/webmo-1704971/236387/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2726740. 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 6-Mar-2025 ****************************************** --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C4H10 butane C2h ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 8 D10 0 H 2 B13 1 A12 8 D11 0 Variables: B1 1.52926 B2 1.53057 B3 1.52926 B4 1.09265 B5 1.0937 B6 1.0937 B7 1.09265 B8 1.0937 B9 1.0937 B10 1.09607 B11 1.09607 B12 1.09607 B13 1.09607 A1 113.35655 A2 113.35655 A3 111.49263 A4 111.17538 A5 111.17538 A6 111.49263 A7 111.17538 A8 111.17538 A9 109.48302 A10 109.48302 A11 109.48302 A12 109.48302 D1 0. D2 180. D3 -59.86757 D4 59.86757 D5 180. D6 -59.86757 D7 59.86757 D8 57.90304 D9 -57.90304 D10 -57.90304 D11 57.90304 The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 estimate D2E/DX2 ! ! R2 R(1,8) 1.0926 estimate D2E/DX2 ! ! R3 R(1,9) 1.0937 estimate D2E/DX2 ! ! R4 R(1,10) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.5306 estimate D2E/DX2 ! ! R6 R(2,13) 1.0961 estimate D2E/DX2 ! ! R7 R(2,14) 1.0961 estimate D2E/DX2 ! ! R8 R(3,4) 1.5293 estimate D2E/DX2 ! ! R9 R(3,11) 1.0961 estimate D2E/DX2 ! ! R10 R(3,12) 1.0961 estimate D2E/DX2 ! ! R11 R(4,5) 1.0926 estimate D2E/DX2 ! ! R12 R(4,6) 1.0937 estimate D2E/DX2 ! ! R13 R(4,7) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,8) 111.4926 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.1754 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1754 estimate D2E/DX2 ! ! A4 A(8,1,9) 107.6505 estimate D2E/DX2 ! ! A5 A(8,1,10) 107.6505 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.5051 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3566 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.483 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.483 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.1264 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.1264 estimate D2E/DX2 ! ! A12 A(13,2,14) 106.0013 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.3566 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.1264 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.1264 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.483 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.483 estimate D2E/DX2 ! ! A18 A(11,3,12) 106.0013 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.4926 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.1754 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.1754 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.6505 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.6505 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.5051 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,13) -57.903 estimate D2E/DX2 ! ! D3 D(8,1,2,14) 57.903 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -59.8676 estimate D2E/DX2 ! ! D5 D(9,1,2,13) 62.2294 estimate D2E/DX2 ! ! D6 D(9,1,2,14) 178.0355 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 59.8676 estimate D2E/DX2 ! ! D8 D(10,1,2,13) -178.0355 estimate D2E/DX2 ! ! D9 D(10,1,2,14) -62.2294 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 Scan ! ! D11 D(1,2,3,11) 122.2954 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -122.2954 estimate D2E/DX2 ! ! D13 D(13,2,3,4) -122.2954 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 0.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) 115.4092 estimate D2E/DX2 ! ! D16 D(14,2,3,4) 122.2954 estimate D2E/DX2 ! ! D17 D(14,2,3,11) -115.4092 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -59.8676 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 59.8676 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 57.903 estimate D2E/DX2 ! ! D23 D(11,3,4,6) 178.0355 estimate D2E/DX2 ! ! D24 D(11,3,4,7) -62.2294 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -57.903 estimate D2E/DX2 ! ! D26 D(12,3,4,6) 62.2294 estimate D2E/DX2 ! ! D27 D(12,3,4,7) -178.0355 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 optimizations in scan= 101 Number of steps in this run= 74 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 1.529264 3 6 0 1.405150 0.000000 2.136062 4 6 0 2.518346 0.000000 1.087519 5 1 0 3.506837 0.000000 1.553099 6 1 0 2.454899 -0.882040 0.443961 7 1 0 2.454899 0.882040 0.443961 8 1 0 -1.016670 0.000000 -0.400326 9 1 0 0.511968 0.882040 -0.395072 10 1 0 0.511968 -0.882040 -0.395072 11 1 0 1.515500 0.875367 2.786386 12 1 0 1.515500 -0.875367 2.786386 13 1 0 -0.549052 0.875367 1.894833 14 1 0 -0.549052 -0.875367 1.894833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529264 0.000000 3 C 2.556796 1.530572 0.000000 4 C 2.743131 2.556796 1.529264 0.000000 5 H 3.835365 3.506918 2.181040 1.092648 0.000000 6 H 2.646059 2.825316 2.177883 1.093704 1.764867 7 H 2.646059 2.825316 2.177883 1.093704 1.764867 8 H 1.092648 2.181040 3.506918 3.835365 4.927270 9 H 1.093704 2.177883 2.825316 2.646059 3.680028 10 H 1.093704 2.177883 2.825316 2.646059 3.680028 11 H 3.290434 2.154847 1.096069 2.158267 2.500538 12 H 3.290434 2.154847 1.096069 2.158267 2.500538 13 H 2.158267 1.096069 2.154847 3.290434 4.163327 14 H 2.158267 1.096069 2.154847 3.290434 4.163327 6 7 8 9 10 6 H 0.000000 7 H 1.764080 0.000000 8 H 3.680028 3.680028 0.000000 9 H 2.755165 2.116355 1.764867 0.000000 10 H 2.116355 2.755165 1.764867 1.764080 0.000000 11 H 3.075371 2.523781 4.163327 3.335985 3.770575 12 H 2.523781 3.075371 4.163327 3.770575 3.335985 13 H 3.770575 3.335985 2.500538 2.523781 3.075371 14 H 3.335985 3.770575 2.500538 3.075371 2.523781 11 12 13 14 11 H 0.000000 12 H 1.750734 0.000000 13 H 2.248831 2.849967 0.000000 14 H 2.849967 2.248831 1.750734 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C2V[SGV(C4H2),X(H8)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 11.5992236 5.7906709 4.2686203 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2511427434 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.38D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.496741983 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.16020 -10.15998 -10.15349 -10.15347 -0.79782 Alpha occ. eigenvalues -- -0.71492 -0.64964 -0.55803 -0.47152 -0.45618 Alpha occ. eigenvalues -- -0.40467 -0.39720 -0.37230 -0.37020 -0.32934 Alpha occ. eigenvalues -- -0.32897 -0.30755 Alpha virt. eigenvalues -- 0.00534 0.02221 0.02897 0.03662 0.05178 Alpha virt. eigenvalues -- 0.06612 0.06908 0.07249 0.07540 0.10567 Alpha virt. eigenvalues -- 0.10766 0.11520 0.12045 0.12895 0.13115 Alpha virt. eigenvalues -- 0.15650 0.15845 0.17213 0.17843 0.20656 Alpha virt. eigenvalues -- 0.21472 0.22181 0.23602 0.25373 0.26417 Alpha virt. eigenvalues -- 0.28715 0.29592 0.30946 0.33313 0.39439 Alpha virt. eigenvalues -- 0.39854 0.40333 0.44403 0.45329 0.45548 Alpha virt. eigenvalues -- 0.48878 0.51139 0.53838 0.54237 0.55829 Alpha virt. eigenvalues -- 0.55950 0.56685 0.57732 0.61493 0.61803 Alpha virt. eigenvalues -- 0.63371 0.67007 0.67748 0.68073 0.68426 Alpha virt. eigenvalues -- 0.73240 0.73529 0.75048 0.76554 0.82339 Alpha virt. eigenvalues -- 0.86124 0.89769 0.92041 0.97185 0.98953 Alpha virt. eigenvalues -- 0.98970 1.02491 1.09789 1.19154 1.19366 Alpha virt. eigenvalues -- 1.20248 1.21473 1.23858 1.24702 1.27916 Alpha virt. eigenvalues -- 1.29102 1.35622 1.36186 1.42627 1.44424 Alpha virt. eigenvalues -- 1.53518 1.53796 1.64579 1.71839 1.73442 Alpha virt. eigenvalues -- 1.79448 1.80727 1.80923 1.83600 1.92565 Alpha virt. eigenvalues -- 1.94827 1.96070 2.01420 2.09238 2.12996 Alpha virt. eigenvalues -- 2.18502 2.21203 2.22112 2.24683 2.30783 Alpha virt. eigenvalues -- 2.31731 2.34278 2.37429 2.39940 2.39998 Alpha virt. eigenvalues -- 2.40441 2.44930 2.47329 2.47666 2.56332 Alpha virt. eigenvalues -- 2.58640 2.66279 2.69559 2.75972 2.76125 Alpha virt. eigenvalues -- 2.77388 2.79213 2.86713 2.87197 2.91428 Alpha virt. eigenvalues -- 2.94811 3.13501 3.15268 3.22742 3.24945 Alpha virt. eigenvalues -- 3.27650 3.30619 3.32640 3.37102 3.39410 Alpha virt. eigenvalues -- 3.40158 3.47846 3.52266 3.52615 3.54836 Alpha virt. eigenvalues -- 3.59257 3.59484 3.64000 3.64159 3.69387 Alpha virt. eigenvalues -- 3.74651 3.88510 3.92126 4.16020 4.20498 Alpha virt. eigenvalues -- 4.20737 4.27275 4.29526 4.38451 4.39986 Alpha virt. eigenvalues -- 4.50606 4.61115 23.90327 23.94113 23.97838 Alpha virt. eigenvalues -- 24.09261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188958 0.119666 0.080853 -0.158034 0.010430 -0.015321 2 C 0.119666 5.091038 0.176160 0.080840 -0.002203 0.014104 3 C 0.080853 0.176160 5.091025 0.119687 -0.007474 -0.075446 4 C -0.158034 0.080840 0.119687 5.188916 0.380076 0.446709 5 H 0.010430 -0.002203 -0.007474 0.380076 0.577890 -0.030393 6 H -0.015321 0.014104 -0.075446 0.446709 -0.030393 0.591980 7 H -0.015321 0.014104 -0.075446 0.446709 -0.030393 -0.037786 8 H 0.380070 -0.007468 -0.002205 0.010430 -0.000072 0.000317 9 H 0.446710 -0.075450 0.014106 -0.015321 0.000317 -0.000728 10 H 0.446710 -0.075450 0.014106 -0.015321 0.000317 -0.002515 11 H 0.007177 -0.053696 0.440899 -0.048133 -0.005537 0.008850 12 H 0.007177 -0.053696 0.440899 -0.048133 -0.005537 -0.007229 13 H -0.048135 0.440900 -0.053695 0.007177 -0.000164 -0.000566 14 H -0.048135 0.440900 -0.053695 0.007177 -0.000164 0.000463 7 8 9 10 11 12 1 C -0.015321 0.380070 0.446710 0.446710 0.007177 0.007177 2 C 0.014104 -0.007468 -0.075450 -0.075450 -0.053696 -0.053696 3 C -0.075446 -0.002205 0.014106 0.014106 0.440899 0.440899 4 C 0.446709 0.010430 -0.015321 -0.015321 -0.048133 -0.048133 5 H -0.030393 -0.000072 0.000317 0.000317 -0.005537 -0.005537 6 H -0.037786 0.000317 -0.000728 -0.002515 0.008850 -0.007229 7 H 0.591980 0.000317 -0.002515 -0.000728 -0.007229 0.008850 8 H 0.000317 0.577892 -0.030392 -0.030392 -0.000164 -0.000164 9 H -0.002515 -0.030392 0.591977 -0.037786 0.000463 -0.000566 10 H -0.000728 -0.030392 -0.037786 0.591977 -0.000566 0.000463 11 H -0.007229 -0.000164 0.000463 -0.000566 0.625049 -0.046023 12 H 0.008850 -0.000164 -0.000566 0.000463 -0.046023 0.625049 13 H 0.000463 -0.005537 -0.007228 0.008850 -0.020142 0.006789 14 H -0.000566 -0.005537 0.008850 -0.007228 0.006789 -0.020142 13 14 1 C -0.048135 -0.048135 2 C 0.440900 0.440900 3 C -0.053695 -0.053695 4 C 0.007177 0.007177 5 H -0.000164 -0.000164 6 H -0.000566 0.000463 7 H 0.000463 -0.000566 8 H -0.005537 -0.005537 9 H -0.007228 0.008850 10 H 0.008850 -0.007228 11 H -0.020142 0.006789 12 H 0.006789 -0.020142 13 H 0.625045 -0.046022 14 H -0.046022 0.625045 Mulliken charges: 1 1 C -0.402806 2 C -0.109749 3 C -0.109773 4 C -0.402781 5 H 0.112906 6 H 0.107560 7 H 0.107560 8 H 0.112904 9 H 0.107563 10 H 0.107563 11 H 0.092262 12 H 0.092262 13 H 0.092264 14 H 0.092264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074775 2 C 0.074779 3 C 0.074750 4 C -0.074755 Electronic spatial extent (au): = 641.8143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0267 Y= -0.0000 Z= 0.0617 Tot= 0.0672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4584 YY= -28.0810 ZZ= -29.1723 XY= -0.0000 XZ= -0.0174 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5545 YY= 0.8229 ZZ= -0.2684 XY= -0.0000 XZ= -0.0174 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -88.9841 YYY= -0.0000 ZZZ= -100.0797 XYY= -28.0874 XXY= -0.0000 XXZ= -33.4038 XZZ= -28.8910 YZZ= -0.0000 YYZ= -32.1075 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -451.1534 YYYY= -59.3805 ZZZZ= -415.9374 XXXY= -0.0000 XXXZ= -120.2231 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -124.3322 ZZZY= -0.0000 XXYY= -84.3795 XXZZ= -142.6338 YYZZ= -74.8139 XXYZ= -0.0000 YYXZ= -41.7670 ZZXY= -0.0000 N-N= 1.342511427434D+02 E-N=-6.348048270069D+02 KE= 1.577282676383D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006596085 0.000000000 -0.003364950 2 6 -0.009912497 0.000000000 -0.002356323 3 6 0.008507912 -0.000000000 0.005619257 4 6 0.006946908 -0.000000000 0.002504627 5 1 -0.000261963 0.000000000 0.000771485 6 1 0.002502354 0.001545461 0.001472811 7 1 0.002502354 -0.001545461 0.001472811 8 1 -0.000382024 -0.000000000 0.000719113 9 1 -0.002780736 -0.001541251 -0.000809852 10 1 -0.002780736 0.001541251 -0.000809852 11 1 0.002141261 -0.001715067 -0.000624565 12 1 0.002141261 0.001715067 -0.000624565 13 1 -0.001014004 -0.001714761 -0.001984999 14 1 -0.001014004 0.001714761 -0.001984999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009912497 RMS 0.003060028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027850507 RMS 0.006990528 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00379 0.00379 0.01511 0.03451 0.04809 Eigenvalues --- 0.04809 0.05459 0.05459 0.05502 0.05502 Eigenvalues --- 0.08475 0.08475 0.10799 0.12306 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21901 0.21901 0.29371 0.29491 0.29491 Eigenvalues --- 0.34121 0.34121 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34388 0.34388 0.34508 0.34508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40566813D-02 EMin= 3.78840909D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18283236 RMS(Int)= 0.00725765 Iteration 2 RMS(Cart)= 0.00938911 RMS(Int)= 0.00072750 Iteration 3 RMS(Cart)= 0.00005906 RMS(Int)= 0.00072715 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00072715 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88989 0.00426 0.00000 0.01379 0.01379 2.90368 R2 2.06480 0.00009 0.00000 0.00026 0.00026 2.06506 R3 2.06680 -0.00225 0.00000 -0.00629 -0.00629 2.06051 R4 2.06680 -0.00225 0.00000 -0.00629 -0.00629 2.06051 R5 2.89236 0.02667 0.00000 0.08667 0.08667 2.97903 R6 2.07127 -0.00152 0.00000 -0.00429 -0.00429 2.06698 R7 2.07127 -0.00152 0.00000 -0.00429 -0.00429 2.06698 R8 2.88989 0.00425 0.00000 0.01375 0.01375 2.90364 R9 2.07127 -0.00152 0.00000 -0.00429 -0.00429 2.06698 R10 2.07127 -0.00152 0.00000 -0.00429 -0.00429 2.06698 R11 2.06480 0.00009 0.00000 0.00025 0.00025 2.06506 R12 2.06680 -0.00226 0.00000 -0.00631 -0.00631 2.06049 R13 2.06680 -0.00226 0.00000 -0.00631 -0.00631 2.06049 A1 1.94591 -0.00260 0.00000 -0.02115 -0.02105 1.92487 A2 1.94038 0.00260 0.00000 0.01802 0.01780 1.95818 A3 1.94038 0.00260 0.00000 0.01802 0.01780 1.95818 A4 1.87885 -0.00087 0.00000 -0.01081 -0.01072 1.86813 A5 1.87885 -0.00087 0.00000 -0.01081 -0.01072 1.86813 A6 1.87632 -0.00102 0.00000 0.00595 0.00547 1.88178 A7 1.97845 0.02785 0.00000 0.13041 0.13007 2.10852 A8 1.91084 -0.00958 0.00000 -0.04338 -0.04499 1.86585 A9 1.91084 -0.00958 0.00000 -0.04338 -0.04499 1.86585 A10 1.90461 -0.00702 0.00000 -0.01630 -0.01596 1.88865 A11 1.90461 -0.00702 0.00000 -0.01630 -0.01596 1.88865 A12 1.85007 0.00380 0.00000 -0.02092 -0.02296 1.82711 A13 1.97845 0.02784 0.00000 0.13034 0.13000 2.10845 A14 1.90461 -0.00701 0.00000 -0.01626 -0.01592 1.88870 A15 1.90461 -0.00701 0.00000 -0.01626 -0.01592 1.88870 A16 1.91084 -0.00958 0.00000 -0.04340 -0.04501 1.86583 A17 1.91084 -0.00958 0.00000 -0.04340 -0.04501 1.86583 A18 1.85007 0.00380 0.00000 -0.02090 -0.02294 1.82713 A19 1.94591 -0.00259 0.00000 -0.02113 -0.02103 1.92488 A20 1.94038 0.00260 0.00000 0.01805 0.01783 1.95821 A21 1.94038 0.00260 0.00000 0.01805 0.01783 1.95821 A22 1.87885 -0.00087 0.00000 -0.01085 -0.01075 1.86810 A23 1.87885 -0.00087 0.00000 -0.01085 -0.01075 1.86810 A24 1.87632 -0.00102 0.00000 0.00593 0.00545 1.88177 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01060 0.00312 0.00000 0.03704 0.03607 -0.97453 D3 1.01060 -0.00312 0.00000 -0.03704 -0.03607 0.97453 D4 -1.04489 -0.00109 0.00000 -0.01578 -0.01593 -1.06081 D5 1.08611 0.00203 0.00000 0.02126 0.02014 1.10625 D6 3.10731 -0.00421 0.00000 -0.05282 -0.05200 3.05531 D7 1.04489 0.00109 0.00000 0.01578 0.01593 1.06081 D8 -3.10731 0.00421 0.00000 0.05282 0.05200 -3.05531 D9 -1.08611 -0.00203 0.00000 -0.02126 -0.02014 -1.10625 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 2.13446 0.00158 0.00000 0.02138 0.02182 2.15627 D12 -2.13446 -0.00158 0.00000 -0.02138 -0.02182 -2.15627 D13 -2.13446 -0.00158 0.00000 -0.02142 -0.02185 -2.15631 D14 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00003 D15 2.01427 -0.00317 0.00000 -0.04280 -0.04367 1.97060 D16 2.13446 0.00158 0.00000 0.02142 0.02185 2.15631 D17 -2.01427 0.00317 0.00000 0.04280 0.04367 -1.97060 D18 -0.00000 0.00000 0.00000 0.00004 0.00003 0.00003 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.04489 -0.00109 0.00000 -0.01579 -0.01594 -1.06082 D21 1.04489 0.00109 0.00000 0.01579 0.01594 1.06082 D22 1.01060 -0.00312 0.00000 -0.03704 -0.03607 0.97453 D23 3.10731 -0.00421 0.00000 -0.05283 -0.05200 3.05530 D24 -1.08611 -0.00203 0.00000 -0.02124 -0.02013 -1.10623 D25 -1.01060 0.00312 0.00000 0.03704 0.03607 -0.97453 D26 1.08611 0.00203 0.00000 0.02124 0.02013 1.10623 D27 -3.10731 0.00421 0.00000 0.05283 0.05200 -3.05530 Item Value Threshold Converged? Maximum Force 0.027851 0.000450 NO RMS Force 0.007046 0.000300 NO Maximum Displacement 0.545187 0.001800 NO RMS Displacement 0.184604 0.001200 NO Predicted change in Energy=-7.546484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194164 -0.000000 -0.063959 2 6 0 0.005101 -0.000000 1.459629 3 6 0 1.452340 -0.000000 2.084644 4 6 0 2.697990 -0.000000 1.185029 5 1 0 3.605274 0.000000 1.794132 6 1 0 2.743400 -0.881102 0.544329 7 1 0 2.743400 0.881102 0.544329 8 1 0 -1.259642 0.000000 -0.306722 9 1 0 0.241095 0.881113 -0.536296 10 1 0 0.241095 -0.881113 -0.536296 11 1 0 1.538581 0.865945 2.747285 12 1 0 1.538581 -0.865945 2.747285 13 1 0 -0.536377 0.865941 1.851222 14 1 0 -0.536377 -0.865941 1.851222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536563 0.000000 3 C 2.706930 1.576435 0.000000 4 C 3.150321 2.706854 1.536538 0.000000 5 H 4.229449 3.615680 2.172446 1.092782 0.000000 6 H 3.126601 3.018674 2.194480 1.090366 1.755328 7 H 3.126601 3.018674 2.194480 1.090366 1.755328 8 H 1.092784 2.172457 3.615727 4.229441 5.299151 9 H 1.090373 2.194486 3.018741 3.126604 4.186282 10 H 1.090373 2.194486 3.018741 3.126604 4.186282 11 H 3.413995 2.181624 1.093797 2.129492 2.435073 12 H 3.413995 2.181624 1.093797 2.129492 2.435073 13 H 2.129526 1.093799 2.181590 3.413912 4.231594 14 H 2.129526 1.093799 2.181590 3.413912 4.231594 6 7 8 9 10 6 H 0.000000 7 H 1.762204 0.000000 8 H 4.186284 4.186284 0.000000 9 H 3.245717 2.725671 1.755356 0.000000 10 H 2.725671 3.245717 1.755356 1.762226 0.000000 11 H 3.058885 2.510942 4.231651 3.530666 3.939237 12 H 2.510942 3.058885 4.231651 3.939237 3.530666 13 H 3.939170 3.530600 2.435095 2.510963 3.058905 14 H 3.530600 3.939170 2.435095 3.058905 2.510963 11 12 13 14 11 H 0.000000 12 H 1.731891 0.000000 13 H 2.260173 2.847422 0.000000 14 H 2.847422 2.260173 1.731881 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.6149631 4.7057192 3.7392985 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4345778716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.82D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.010504 -0.000000 -0.024323 Rot= 1.000000 -0.000000 0.000002 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.498011651 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006408178 0.000000000 0.001675643 2 6 0.000206236 0.000000000 0.001348646 3 6 -0.001102310 -0.000000000 0.000748209 4 6 -0.005596202 0.000000000 -0.003514119 5 1 -0.000989944 -0.000000000 0.001173638 6 1 -0.000517639 -0.001129691 -0.001594375 7 1 -0.000517639 0.001129691 -0.001594375 8 1 -0.000172309 -0.000000000 0.001524261 9 1 0.001507012 0.001124383 -0.000721496 10 1 0.001507012 -0.001124383 -0.000721496 11 1 -0.001588208 0.000464767 -0.000185455 12 1 -0.001588208 -0.000464767 -0.000185455 13 1 0.001222011 0.000464542 0.001023187 14 1 0.001222011 -0.000464542 0.001023187 ------------------------------------------------------------------- Cartesian Forces: Max 0.006408178 RMS 0.001712889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015381636 RMS 0.003775226 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-7.55D-03 R= 1.68D-01 Trust test= 1.68D-01 RLast= 2.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00379 0.01247 0.02797 0.04654 Eigenvalues --- 0.04910 0.05296 0.05336 0.05558 0.05558 Eigenvalues --- 0.09745 0.09830 0.11845 0.13155 0.15808 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.22012 0.26765 0.29468 0.29491 0.33934 Eigenvalues --- 0.34105 0.34121 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34388 0.34508 0.34508 0.37740 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.43470981D-04 EMin= 3.78840909D-03 Quartic linear search produced a step of -0.48908. Iteration 1 RMS(Cart)= 0.08569711 RMS(Int)= 0.00162727 Iteration 2 RMS(Cart)= 0.00303956 RMS(Int)= 0.00014463 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00014463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014463 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90368 -0.00294 -0.00675 0.00033 -0.00641 2.89727 R2 2.06506 -0.00017 -0.00013 -0.00015 -0.00027 2.06479 R3 2.06051 0.00182 0.00308 0.00013 0.00321 2.06372 R4 2.06051 0.00182 0.00308 0.00013 0.00321 2.06372 R5 2.97903 -0.01297 -0.04239 0.01149 -0.03090 2.94813 R6 2.06698 0.00013 0.00210 -0.00156 0.00054 2.06752 R7 2.06698 0.00013 0.00210 -0.00156 0.00054 2.06752 R8 2.90364 -0.00294 -0.00672 0.00031 -0.00642 2.89722 R9 2.06698 0.00013 0.00210 -0.00156 0.00054 2.06752 R10 2.06698 0.00013 0.00210 -0.00156 0.00054 2.06752 R11 2.06506 -0.00017 -0.00012 -0.00014 -0.00027 2.06479 R12 2.06049 0.00183 0.00308 0.00014 0.00322 2.06371 R13 2.06049 0.00183 0.00308 0.00014 0.00322 2.06371 A1 1.92487 -0.00193 0.01029 -0.00781 0.00245 1.92731 A2 1.95818 0.00005 -0.00871 0.00318 -0.00547 1.95270 A3 1.95818 0.00005 -0.00871 0.00318 -0.00547 1.95270 A4 1.86813 0.00113 0.00524 0.00478 0.00999 1.87812 A5 1.86813 0.00113 0.00524 0.00478 0.00999 1.87812 A6 1.88178 -0.00029 -0.00267 -0.00792 -0.01046 1.87133 A7 2.10852 -0.01538 -0.06362 -0.00048 -0.06444 2.04408 A8 1.86585 0.00580 0.02200 -0.00168 0.02025 1.88610 A9 1.86585 0.00580 0.02200 -0.00168 0.02025 1.88610 A10 1.88865 0.00349 0.00781 -0.00971 -0.00214 1.88651 A11 1.88865 0.00349 0.00781 -0.00971 -0.00214 1.88651 A12 1.82711 -0.00173 0.01123 0.02858 0.04028 1.86739 A13 2.10845 -0.01537 -0.06358 -0.00048 -0.06440 2.04404 A14 1.88870 0.00349 0.00778 -0.00973 -0.00218 1.88652 A15 1.88870 0.00349 0.00778 -0.00973 -0.00218 1.88652 A16 1.86583 0.00581 0.02201 -0.00165 0.02028 1.88611 A17 1.86583 0.00581 0.02201 -0.00165 0.02028 1.88611 A18 1.82713 -0.00173 0.01122 0.02856 0.04025 1.86738 A19 1.92488 -0.00193 0.01029 -0.00779 0.00245 1.92734 A20 1.95821 0.00004 -0.00872 0.00315 -0.00552 1.95269 A21 1.95821 0.00004 -0.00872 0.00315 -0.00552 1.95269 A22 1.86810 0.00114 0.00526 0.00481 0.01003 1.87813 A23 1.86810 0.00114 0.00526 0.00481 0.01003 1.87813 A24 1.88177 -0.00029 -0.00267 -0.00792 -0.01044 1.87132 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.97453 -0.00162 -0.01764 -0.01550 -0.03298 -1.00751 D3 0.97453 0.00162 0.01764 0.01550 0.03298 1.00751 D4 -1.06081 0.00016 0.00779 0.00284 0.01068 -1.05014 D5 1.10625 -0.00146 -0.00985 -0.01266 -0.02230 1.08394 D6 3.05531 0.00177 0.02543 0.01834 0.04366 3.09896 D7 1.06081 -0.00016 -0.00779 -0.00284 -0.01068 1.05014 D8 -3.05531 -0.00177 -0.02543 -0.01834 -0.04366 -3.09896 D9 -1.10625 0.00146 0.00985 0.01266 0.02230 -1.08394 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15627 -0.00072 -0.01067 -0.01179 -0.02240 2.13387 D12 -2.15627 0.00072 0.01067 0.01179 0.02240 -2.13387 D13 -2.15631 0.00073 0.01069 0.01181 0.02244 -2.13387 D14 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 D15 1.97060 0.00145 0.02136 0.02360 0.04484 2.01544 D16 2.15631 -0.00073 -0.01069 -0.01181 -0.02244 2.13387 D17 -1.97060 -0.00145 -0.02136 -0.02360 -0.04484 -2.01544 D18 0.00003 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06082 0.00016 0.00780 0.00286 0.01070 -1.05012 D21 1.06082 -0.00016 -0.00780 -0.00286 -0.01070 1.05012 D22 0.97453 0.00162 0.01764 0.01550 0.03298 1.00751 D23 3.05530 0.00178 0.02543 0.01836 0.04368 3.09898 D24 -1.10623 0.00146 0.00984 0.01263 0.02228 -1.08396 D25 -0.97453 -0.00162 -0.01764 -0.01550 -0.03298 -1.00751 D26 1.10623 -0.00146 -0.00984 -0.01263 -0.02228 1.08396 D27 -3.05530 -0.00178 -0.02543 -0.01836 -0.04368 -3.09898 Item Value Threshold Converged? Maximum Force 0.015382 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.260346 0.001800 NO RMS Displacement 0.087850 0.001200 NO Predicted change in Energy=-8.678456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102747 -0.000000 -0.032678 2 6 0 -0.002207 -0.000000 1.497190 3 6 0 1.430030 0.000000 2.115703 4 6 0 2.612567 -0.000000 1.139929 5 1 0 3.558401 -0.000000 1.686975 6 1 0 2.605630 -0.879108 0.492056 7 1 0 2.605630 0.879108 0.492056 8 1 0 -1.149482 -0.000000 -0.346056 9 1 0 0.373593 0.879112 -0.471867 10 1 0 0.373593 -0.879112 -0.471867 11 1 0 1.521813 0.879447 2.760039 12 1 0 1.521813 -0.879447 2.760039 13 1 0 -0.534170 0.879452 1.872158 14 1 0 -0.534170 -0.879452 1.872158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533169 0.000000 3 C 2.639119 1.560084 0.000000 4 C 2.957691 2.639068 1.533143 0.000000 5 H 4.044900 3.565663 2.171122 1.092640 0.000000 6 H 2.895424 2.929837 2.188858 1.092071 1.763075 7 H 2.895424 2.929837 2.188858 1.092071 1.763075 8 H 1.092639 2.171128 3.565689 4.044894 5.128097 9 H 1.092073 2.188892 2.929917 2.895467 3.946700 10 H 1.092073 2.188892 2.929917 2.895467 3.946700 11 H 3.348416 2.165837 1.094084 2.141945 2.464262 12 H 3.348416 2.165837 1.094084 2.141945 2.464262 13 H 2.141953 1.094085 2.165833 3.348365 4.190092 14 H 2.141953 1.094085 2.165833 3.348365 4.190092 6 7 8 9 10 6 H 0.000000 7 H 1.758215 0.000000 8 H 3.946661 3.946661 0.000000 9 H 3.000412 2.431283 1.763072 0.000000 10 H 2.431283 3.000412 1.763072 1.758224 0.000000 11 H 3.067723 2.513645 4.190116 3.429814 3.854368 12 H 2.513645 3.067723 4.190116 3.854368 3.429814 13 H 3.854291 3.429727 2.464248 2.513660 3.067741 14 H 3.429727 3.854291 2.464248 3.067741 2.513660 11 12 13 14 11 H 0.000000 12 H 1.758894 0.000000 13 H 2.239508 2.847652 0.000000 14 H 2.847652 2.239508 1.758904 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0633722 5.1787074 3.9789041 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1132598582 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.006568 -0.000000 0.015232 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.499814724 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001814841 0.000000000 0.000386699 2 6 0.001397000 0.000000000 -0.001267131 3 6 -0.000015892 -0.000000000 -0.001872046 4 6 -0.001533537 0.000000000 -0.001067272 5 1 -0.000188307 -0.000000000 0.000079732 6 1 0.000479778 -0.000507424 0.000230696 7 1 0.000479778 0.000507424 0.000230696 8 1 0.000070252 -0.000000000 0.000192559 9 1 -0.000499864 0.000509148 -0.000197918 10 1 -0.000499864 -0.000509148 -0.000197918 11 1 0.000971456 -0.001935897 0.001451993 12 1 0.000971456 0.001935897 0.001451993 13 1 -0.001723549 -0.001937193 0.000288958 14 1 -0.001723549 0.001937193 0.000288958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937193 RMS 0.001017364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873106 RMS 0.000710142 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-03 DEPred=-8.68D-04 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6516D-01 Trust test= 2.08D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00379 0.01399 0.03171 0.04551 Eigenvalues --- 0.04770 0.05339 0.05385 0.05532 0.05532 Eigenvalues --- 0.09045 0.09434 0.11273 0.12704 0.15814 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.22027 0.23009 0.29451 0.29491 0.32156 Eigenvalues --- 0.34090 0.34121 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34388 0.34508 0.34508 0.34768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92584385D-04 EMin= 3.78840909D-03 Quartic linear search produced a step of -0.06589. Iteration 1 RMS(Cart)= 0.00767814 RMS(Int)= 0.00005060 Iteration 2 RMS(Cart)= 0.00004627 RMS(Int)= 0.00001939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001939 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89727 -0.00024 0.00042 -0.00141 -0.00099 2.89628 R2 2.06479 -0.00012 0.00002 -0.00034 -0.00032 2.06447 R3 2.06372 0.00027 -0.00021 0.00106 0.00085 2.06457 R4 2.06372 0.00027 -0.00021 0.00106 0.00085 2.06457 R5 2.94813 0.00127 0.00204 0.00044 0.00247 2.95060 R6 2.06752 -0.00062 -0.00004 -0.00152 -0.00155 2.06597 R7 2.06752 -0.00062 -0.00004 -0.00152 -0.00155 2.06597 R8 2.89722 -0.00026 0.00042 -0.00146 -0.00104 2.89618 R9 2.06752 -0.00062 -0.00004 -0.00152 -0.00155 2.06597 R10 2.06752 -0.00062 -0.00004 -0.00152 -0.00155 2.06597 R11 2.06479 -0.00012 0.00002 -0.00034 -0.00032 2.06447 R12 2.06371 0.00027 -0.00021 0.00105 0.00084 2.06455 R13 2.06371 0.00027 -0.00021 0.00105 0.00084 2.06455 A1 1.92731 -0.00051 -0.00016 -0.00593 -0.00609 1.92123 A2 1.95270 0.00031 0.00036 0.00290 0.00325 1.95595 A3 1.95270 0.00031 0.00036 0.00290 0.00325 1.95595 A4 1.87812 -0.00016 -0.00066 -0.00263 -0.00329 1.87483 A5 1.87812 -0.00016 -0.00066 -0.00263 -0.00329 1.87483 A6 1.87133 0.00019 0.00069 0.00527 0.00594 1.87727 A7 2.04408 -0.00185 0.00425 -0.00856 -0.00428 2.03980 A8 1.88610 0.00035 -0.00133 0.00285 0.00157 1.88767 A9 1.88610 0.00035 -0.00133 0.00285 0.00157 1.88767 A10 1.88651 0.00132 0.00014 0.01059 0.01074 1.89725 A11 1.88651 0.00132 0.00014 0.01059 0.01074 1.89725 A12 1.86739 -0.00155 -0.00265 -0.02013 -0.02276 1.84463 A13 2.04404 -0.00187 0.00424 -0.00866 -0.00438 2.03966 A14 1.88652 0.00133 0.00014 0.01059 0.01074 1.89726 A15 1.88652 0.00133 0.00014 0.01059 0.01074 1.89726 A16 1.88611 0.00036 -0.00134 0.00289 0.00161 1.88773 A17 1.88611 0.00036 -0.00134 0.00289 0.00161 1.88773 A18 1.86738 -0.00156 -0.00265 -0.02010 -0.02274 1.84464 A19 1.92734 -0.00051 -0.00016 -0.00592 -0.00608 1.92125 A20 1.95269 0.00030 0.00036 0.00285 0.00320 1.95589 A21 1.95269 0.00030 0.00036 0.00285 0.00320 1.95589 A22 1.87813 -0.00015 -0.00066 -0.00259 -0.00325 1.87488 A23 1.87813 -0.00015 -0.00066 -0.00259 -0.00325 1.87488 A24 1.87132 0.00020 0.00069 0.00530 0.00596 1.87729 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.00751 0.00073 0.00217 0.01032 0.01251 -0.99500 D3 1.00751 -0.00073 -0.00217 -0.01032 -0.01251 0.99500 D4 -1.05014 -0.00034 -0.00070 -0.00542 -0.00613 -1.05627 D5 1.08394 0.00039 0.00147 0.00490 0.00638 1.09032 D6 3.09896 -0.00107 -0.00288 -0.01574 -0.01864 3.08033 D7 1.05014 0.00034 0.00070 0.00542 0.00613 1.05627 D8 -3.09896 0.00107 0.00288 0.01574 0.01864 -3.08033 D9 -1.08394 -0.00039 -0.00147 -0.00490 -0.00638 -1.09032 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13387 0.00023 0.00148 0.00630 0.00776 2.14163 D12 -2.13387 -0.00023 -0.00148 -0.00630 -0.00776 -2.14163 D13 -2.13387 -0.00023 -0.00148 -0.00632 -0.00778 -2.14165 D14 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D15 2.01544 -0.00045 -0.00295 -0.01262 -0.01554 1.99991 D16 2.13387 0.00023 0.00148 0.00632 0.00778 2.14165 D17 -2.01544 0.00045 0.00295 0.01262 0.01554 -1.99991 D18 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.05012 -0.00034 -0.00071 -0.00540 -0.00611 -1.05624 D21 1.05012 0.00034 0.00071 0.00540 0.00611 1.05624 D22 1.00751 -0.00073 -0.00217 -0.01028 -0.01247 0.99504 D23 3.09898 -0.00106 -0.00288 -0.01569 -0.01859 3.08039 D24 -1.08396 -0.00039 -0.00147 -0.00488 -0.00636 -1.09031 D25 -1.00751 0.00073 0.00217 0.01028 0.01247 -0.99504 D26 1.08396 0.00039 0.00147 0.00488 0.00636 1.09031 D27 -3.09898 0.00106 0.00288 0.01569 0.01859 -3.08039 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.023047 0.001800 NO RMS Displacement 0.007684 0.001200 NO Predicted change in Energy=-1.697877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096569 0.000000 -0.033099 2 6 0 -0.002657 0.000000 1.496668 3 6 0 1.430765 -0.000000 2.115738 4 6 0 2.608616 -0.000000 1.135175 5 1 0 3.553357 0.000000 1.683769 6 1 0 2.605203 -0.881394 0.489635 7 1 0 2.605203 0.881394 0.489635 8 1 0 -1.143695 -0.000000 -0.344568 9 1 0 0.375612 0.881394 -0.473321 10 1 0 0.375612 -0.881394 -0.473321 11 1 0 1.530788 0.871337 2.768418 12 1 0 1.530788 -0.871337 2.768418 13 1 0 -0.546366 0.871333 1.871345 14 1 0 -0.546366 -0.871333 1.871345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532647 0.000000 3 C 2.636333 1.561393 0.000000 4 C 2.946674 2.636176 1.532592 0.000000 5 H 4.033558 3.560932 2.166101 1.092470 0.000000 6 H 2.889581 2.931195 2.190975 1.092515 1.761194 7 H 2.889581 2.931195 2.190975 1.092515 1.761194 8 H 1.092468 2.166130 3.561032 4.033544 5.116292 9 H 1.092523 2.191073 2.931456 2.889709 3.940552 10 H 1.092523 2.191073 2.931456 2.889709 3.940552 11 H 3.354999 2.174404 1.093263 2.142061 2.454888 12 H 3.354999 2.174404 1.093263 2.142061 2.454888 13 H 2.142065 1.093262 2.174396 3.354859 4.195490 14 H 2.142065 1.093262 2.174396 3.354859 4.195490 6 7 8 9 10 6 H 0.000000 7 H 1.762788 0.000000 8 H 3.940430 3.940430 0.000000 9 H 3.000963 2.428654 1.761172 0.000000 10 H 2.428654 3.000963 1.761172 1.762788 0.000000 11 H 3.069086 2.519389 4.195566 3.441425 3.862042 12 H 2.519389 3.069086 4.195566 3.862042 3.441425 13 H 3.861808 3.441165 2.454851 2.519445 3.069129 14 H 3.441165 3.861808 2.454851 3.069129 2.519445 11 12 13 14 11 H 0.000000 12 H 1.742675 0.000000 13 H 2.262589 2.855908 0.000000 14 H 2.855908 2.262589 1.742665 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0335328 5.1987345 3.9848628 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1380969130 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000703 0.000000 -0.001577 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.499996868 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429939 -0.000000000 0.000110060 2 6 0.001472781 -0.000000000 -0.000153522 3 6 -0.000892274 0.000000000 -0.001170519 4 6 -0.000374216 0.000000000 -0.000244106 5 1 0.000211114 -0.000000000 0.000011318 6 1 0.000077337 0.000052353 0.000175855 7 1 0.000077337 -0.000052353 0.000175855 8 1 -0.000155756 0.000000000 -0.000141039 9 1 -0.000183627 -0.000052027 0.000063452 10 1 -0.000183627 0.000052027 0.000063452 11 1 0.000169103 -0.000078695 0.000401263 12 1 0.000169103 0.000078695 0.000401263 13 1 -0.000408607 -0.000078132 0.000153333 14 1 -0.000408607 0.000078132 0.000153333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472781 RMS 0.000371269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615147 RMS 0.000135682 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-04 DEPred=-1.70D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 8.4853D-01 2.0872D-01 Trust test= 1.07D+00 RLast= 6.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00379 0.00379 0.01386 0.03145 0.03975 Eigenvalues --- 0.04740 0.05307 0.05338 0.05574 0.05574 Eigenvalues --- 0.09058 0.09226 0.11289 0.12712 0.15918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.21969 0.23539 0.29352 0.29491 0.30676 Eigenvalues --- 0.34121 0.34121 0.34121 0.34159 0.34388 Eigenvalues --- 0.34388 0.34388 0.34508 0.34520 0.35098 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.39291885D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22356 -0.22356 Iteration 1 RMS(Cart)= 0.00146936 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89628 -0.00009 -0.00022 -0.00020 -0.00042 2.89586 R2 2.06447 0.00019 -0.00007 0.00070 0.00063 2.06509 R3 2.06457 -0.00015 0.00019 -0.00063 -0.00044 2.06412 R4 2.06457 -0.00015 0.00019 -0.00063 -0.00044 2.06412 R5 2.95060 -0.00062 0.00055 -0.00383 -0.00328 2.94732 R6 2.06597 0.00019 -0.00035 0.00110 0.00075 2.06672 R7 2.06597 0.00019 -0.00035 0.00110 0.00075 2.06672 R8 2.89618 -0.00009 -0.00023 -0.00018 -0.00041 2.89576 R9 2.06597 0.00019 -0.00035 0.00110 0.00075 2.06672 R10 2.06597 0.00019 -0.00035 0.00110 0.00075 2.06672 R11 2.06447 0.00019 -0.00007 0.00070 0.00063 2.06510 R12 2.06455 -0.00015 0.00019 -0.00063 -0.00045 2.06411 R13 2.06455 -0.00015 0.00019 -0.00063 -0.00045 2.06411 A1 1.92123 0.00010 -0.00136 0.00154 0.00018 1.92141 A2 1.95595 0.00000 0.00073 -0.00050 0.00022 1.95617 A3 1.95595 0.00000 0.00073 -0.00050 0.00022 1.95617 A4 1.87483 -0.00009 -0.00074 -0.00037 -0.00110 1.87373 A5 1.87483 -0.00009 -0.00074 -0.00037 -0.00110 1.87373 A6 1.87727 0.00007 0.00133 0.00017 0.00149 1.87876 A7 2.03980 0.00002 -0.00096 0.00199 0.00103 2.04083 A8 1.88767 -0.00003 0.00035 -0.00019 0.00015 1.88782 A9 1.88767 -0.00003 0.00035 -0.00019 0.00015 1.88782 A10 1.89725 0.00011 0.00240 -0.00075 0.00165 1.89890 A11 1.89725 0.00011 0.00240 -0.00075 0.00165 1.89890 A12 1.84463 -0.00020 -0.00509 -0.00030 -0.00539 1.83924 A13 2.03966 0.00001 -0.00098 0.00198 0.00100 2.04066 A14 1.89726 0.00011 0.00240 -0.00076 0.00164 1.89890 A15 1.89726 0.00011 0.00240 -0.00076 0.00164 1.89890 A16 1.88773 -0.00003 0.00036 -0.00018 0.00018 1.88790 A17 1.88773 -0.00003 0.00036 -0.00018 0.00018 1.88790 A18 1.84464 -0.00020 -0.00508 -0.00029 -0.00538 1.83927 A19 1.92125 0.00010 -0.00136 0.00156 0.00020 1.92145 A20 1.95589 -0.00000 0.00072 -0.00051 0.00020 1.95609 A21 1.95589 -0.00000 0.00072 -0.00051 0.00020 1.95609 A22 1.87488 -0.00009 -0.00073 -0.00037 -0.00110 1.87378 A23 1.87488 -0.00009 -0.00073 -0.00037 -0.00110 1.87378 A24 1.87729 0.00007 0.00133 0.00017 0.00150 1.87878 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99500 0.00013 0.00280 0.00027 0.00307 -0.99194 D3 0.99500 -0.00013 -0.00280 -0.00027 -0.00307 0.99194 D4 -1.05627 -0.00005 -0.00137 0.00025 -0.00112 -1.05739 D5 1.09032 0.00009 0.00143 0.00052 0.00194 1.09226 D6 3.08033 -0.00018 -0.00417 -0.00002 -0.00419 3.07614 D7 1.05627 0.00005 0.00137 -0.00025 0.00112 1.05739 D8 -3.08033 0.00018 0.00417 0.00002 0.00419 -3.07614 D9 -1.09032 -0.00009 -0.00143 -0.00052 -0.00194 -1.09226 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14163 0.00006 0.00173 0.00057 0.00231 2.14394 D12 -2.14163 -0.00006 -0.00173 -0.00057 -0.00231 -2.14394 D13 -2.14165 -0.00006 -0.00174 -0.00057 -0.00231 -2.14396 D14 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D15 1.99991 -0.00012 -0.00347 -0.00115 -0.00462 1.99528 D16 2.14165 0.00006 0.00174 0.00057 0.00231 2.14396 D17 -1.99991 0.00012 0.00347 0.00115 0.00462 -1.99528 D18 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05624 -0.00005 -0.00137 0.00025 -0.00111 -1.05735 D21 1.05624 0.00005 0.00137 -0.00025 0.00111 1.05735 D22 0.99504 -0.00013 -0.00279 -0.00026 -0.00305 0.99199 D23 3.08039 -0.00018 -0.00416 -0.00001 -0.00416 3.07623 D24 -1.09031 -0.00009 -0.00142 -0.00052 -0.00193 -1.09225 D25 -0.99504 0.00013 0.00279 0.00026 0.00305 -0.99199 D26 1.09031 0.00009 0.00142 0.00052 0.00193 1.09225 D27 -3.08039 0.00018 0.00416 0.00001 0.00416 -3.07623 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.003739 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-6.966843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096816 -0.000000 -0.033571 2 6 0 -0.001359 -0.000000 1.495878 3 6 0 1.430463 0.000000 2.114276 4 6 0 2.609132 0.000000 1.135039 5 1 0 3.553718 -0.000000 1.684560 6 1 0 2.607182 -0.881685 0.490292 7 1 0 2.607182 0.881685 0.490292 8 1 0 -1.144521 0.000000 -0.344256 9 1 0 0.373768 0.881685 -0.474336 10 1 0 0.373768 -0.881685 -0.474336 11 1 0 1.531398 0.869875 2.769427 12 1 0 1.531398 -0.869875 2.769427 13 1 0 -0.547510 0.869868 1.871570 14 1 0 -0.547510 -0.869868 1.871570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532425 0.000000 3 C 2.635494 1.559656 0.000000 4 C 2.947509 2.635311 1.532373 0.000000 5 H 4.034647 3.560080 2.166303 1.092801 0.000000 6 H 2.891956 2.931392 2.190744 1.092278 1.760561 7 H 2.891956 2.931392 2.190744 1.092278 1.760561 8 H 1.092799 2.166314 3.560186 4.034629 5.117572 9 H 1.092287 2.190852 2.931703 2.892111 3.943384 10 H 1.092287 2.190852 2.931703 2.892111 3.943384 11 H 3.356272 2.174385 1.093661 2.142293 2.454261 12 H 3.356272 2.174385 1.093661 2.142293 2.454261 13 H 2.142278 1.093662 2.174386 3.356119 4.196631 14 H 2.142278 1.093662 2.174386 3.356119 4.196631 6 7 8 9 10 6 H 0.000000 7 H 1.763371 0.000000 8 H 3.943237 3.943237 0.000000 9 H 3.004683 2.432826 1.760538 0.000000 10 H 2.432826 3.004683 1.760538 1.763370 0.000000 11 H 3.069158 2.520299 4.196695 3.444161 3.863944 12 H 2.520299 3.069158 4.196695 3.863944 3.444161 13 H 3.863670 3.443857 2.454175 2.520350 3.069196 14 H 3.443857 3.863670 2.454175 3.069196 2.520350 11 12 13 14 11 H 0.000000 12 H 1.739750 0.000000 13 H 2.264510 2.855646 0.000000 14 H 2.855646 2.264510 1.739737 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group CS[SG(C4H2),X(H8)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 12.0426509 5.1974187 3.9845734 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1473060396 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000353 -0.000000 -0.000796 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500004030 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015015 0.000000000 0.000047628 2 6 0.000229655 0.000000000 0.000117370 3 6 -0.000239171 -0.000000000 -0.000086551 4 6 -0.000025001 -0.000000000 0.000040856 5 1 0.000010281 0.000000000 -0.000002034 6 1 -0.000003328 0.000007207 -0.000011349 7 1 -0.000003328 -0.000007207 -0.000011349 8 1 -0.000008256 -0.000000000 -0.000004956 9 1 0.000008045 -0.000007178 -0.000005349 10 1 0.000008045 0.000007178 -0.000005349 11 1 0.000053537 0.000040298 -0.000001812 12 1 0.000053537 -0.000040298 -0.000001812 13 1 -0.000034501 0.000040501 -0.000037647 14 1 -0.000034501 -0.000040501 -0.000037647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239171 RMS 0.000060623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170252 RMS 0.000030330 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.16D-06 DEPred=-6.97D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0792D-02 Trust test= 1.03D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00379 0.00379 0.01379 0.03129 0.04257 Eigenvalues --- 0.04732 0.05326 0.05332 0.05576 0.05576 Eigenvalues --- 0.08728 0.09080 0.11308 0.12727 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16225 Eigenvalues --- 0.21958 0.23325 0.28942 0.29491 0.29775 Eigenvalues --- 0.34019 0.34121 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34388 0.34491 0.34508 0.35099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.76457688D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94735 0.06822 -0.01557 Iteration 1 RMS(Cart)= 0.00043246 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89586 -0.00003 0.00001 -0.00011 -0.00010 2.89576 R2 2.06509 0.00001 -0.00004 0.00008 0.00004 2.06513 R3 2.06412 0.00000 0.00004 -0.00005 -0.00001 2.06412 R4 2.06412 0.00000 0.00004 -0.00005 -0.00001 2.06412 R5 2.94732 -0.00017 0.00021 -0.00083 -0.00062 2.94670 R6 2.06672 0.00004 -0.00006 0.00018 0.00012 2.06684 R7 2.06672 0.00004 -0.00006 0.00018 0.00012 2.06684 R8 2.89576 -0.00003 0.00001 -0.00011 -0.00011 2.89566 R9 2.06672 0.00004 -0.00006 0.00018 0.00012 2.06684 R10 2.06672 0.00004 -0.00006 0.00018 0.00012 2.06684 R11 2.06510 0.00001 -0.00004 0.00008 0.00004 2.06513 R12 2.06411 0.00000 0.00004 -0.00005 -0.00001 2.06410 R13 2.06411 0.00000 0.00004 -0.00005 -0.00001 2.06410 A1 1.92141 0.00001 -0.00010 0.00019 0.00008 1.92149 A2 1.95617 0.00000 0.00004 -0.00002 0.00001 1.95618 A3 1.95617 0.00000 0.00004 -0.00002 0.00001 1.95618 A4 1.87373 -0.00000 0.00001 -0.00002 -0.00001 1.87372 A5 1.87373 -0.00000 0.00001 -0.00002 -0.00001 1.87372 A6 1.87876 -0.00001 0.00001 -0.00010 -0.00009 1.87867 A7 2.04083 -0.00004 -0.00012 -0.00010 -0.00022 2.04061 A8 1.88782 -0.00002 0.00002 -0.00036 -0.00034 1.88748 A9 1.88782 -0.00002 0.00002 -0.00036 -0.00034 1.88748 A10 1.89890 0.00004 0.00008 0.00036 0.00044 1.89934 A11 1.89890 0.00004 0.00008 0.00036 0.00044 1.89934 A12 1.83924 0.00000 -0.00007 0.00011 0.00004 1.83928 A13 2.04066 -0.00004 -0.00012 -0.00011 -0.00023 2.04043 A14 1.89890 0.00004 0.00008 0.00036 0.00044 1.89934 A15 1.89890 0.00004 0.00008 0.00036 0.00044 1.89934 A16 1.88790 -0.00002 0.00002 -0.00035 -0.00034 1.88757 A17 1.88790 -0.00002 0.00002 -0.00035 -0.00034 1.88757 A18 1.83927 0.00000 -0.00007 0.00011 0.00004 1.83931 A19 1.92145 0.00001 -0.00011 0.00020 0.00009 1.92154 A20 1.95609 0.00000 0.00004 -0.00003 0.00001 1.95610 A21 1.95609 0.00000 0.00004 -0.00003 0.00001 1.95610 A22 1.87378 -0.00000 0.00001 -0.00002 -0.00001 1.87377 A23 1.87378 -0.00000 0.00001 -0.00002 -0.00001 1.87377 A24 1.87878 -0.00001 0.00001 -0.00010 -0.00009 1.87870 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99194 0.00001 0.00003 0.00012 0.00015 -0.99179 D3 0.99194 -0.00001 -0.00003 -0.00012 -0.00015 0.99179 D4 -1.05739 0.00001 -0.00004 0.00009 0.00005 -1.05734 D5 1.09226 0.00001 -0.00000 0.00020 0.00020 1.09246 D6 3.07614 -0.00000 -0.00007 -0.00003 -0.00010 3.07604 D7 1.05739 -0.00001 0.00004 -0.00009 -0.00005 1.05734 D8 -3.07614 0.00000 0.00007 0.00003 0.00010 -3.07604 D9 -1.09226 -0.00001 0.00000 -0.00020 -0.00020 -1.09246 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14394 -0.00003 -0.00000 -0.00026 -0.00026 2.14369 D12 -2.14394 0.00003 0.00000 0.00026 0.00026 -2.14369 D13 -2.14396 0.00003 0.00000 0.00025 0.00026 -2.14370 D14 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D15 1.99528 0.00005 0.00000 0.00051 0.00051 1.99580 D16 2.14396 -0.00003 -0.00000 -0.00025 -0.00026 2.14370 D17 -1.99528 -0.00005 -0.00000 -0.00051 -0.00051 -1.99580 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.05735 0.00001 -0.00004 0.00009 0.00005 -1.05730 D21 1.05735 -0.00001 0.00004 -0.00009 -0.00005 1.05730 D22 0.99199 -0.00001 -0.00003 -0.00011 -0.00014 0.99185 D23 3.07623 -0.00000 -0.00007 -0.00002 -0.00009 3.07614 D24 -1.09225 -0.00001 0.00000 -0.00020 -0.00020 -1.09244 D25 -0.99199 0.00001 0.00003 0.00011 0.00014 -0.99185 D26 1.09225 0.00001 -0.00000 0.00020 0.00020 1.09244 D27 -3.07623 0.00000 0.00007 0.00002 0.00009 -3.07614 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-1.877011D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5597 -DE/DX = -0.0002 ! ! R6 R(2,13) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0937 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0885 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0802 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0802 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.357 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.357 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6448 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9307 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.1643 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.1643 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.7987 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7987 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.3809 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9209 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7988 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7988 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.169 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.169 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.3822 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0912 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0758 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0758 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3595 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3595 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6463 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -56.8338 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 56.8338 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.5841 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 62.5821 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 176.2497 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.5841 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -176.2497 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.5821 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 122.8389 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -122.8389 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -122.8397 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -0.0008 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 114.3214 -DE/DX = 0.0001 ! ! D16 D(14,2,3,4) 122.8397 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) -114.3214 -DE/DX = -0.0001 ! ! D18 D(14,2,3,12) 0.0008 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.5819 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.5819 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 56.8369 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 176.2551 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -62.5812 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -56.8369 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.5812 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -176.2551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819701 RMS(Int)= 0.00637459 Iteration 2 RMS(Cart)= 0.00004446 RMS(Int)= 0.00637452 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637452 Iteration 1 RMS(Cart)= 0.00539979 RMS(Int)= 0.00419924 Iteration 2 RMS(Cart)= 0.00355729 RMS(Int)= 0.00464731 Iteration 3 RMS(Cart)= 0.00234349 RMS(Int)= 0.00534231 Iteration 4 RMS(Cart)= 0.00154386 RMS(Int)= 0.00591555 Iteration 5 RMS(Cart)= 0.00101709 RMS(Int)= 0.00632939 Iteration 6 RMS(Cart)= 0.00067007 RMS(Int)= 0.00661465 Iteration 7 RMS(Cart)= 0.00044144 RMS(Int)= 0.00680734 Iteration 8 RMS(Cart)= 0.00029083 RMS(Int)= 0.00693617 Iteration 9 RMS(Cart)= 0.00019160 RMS(Int)= 0.00702181 Iteration 10 RMS(Cart)= 0.00012623 RMS(Int)= 0.00707856 Iteration 11 RMS(Cart)= 0.00008316 RMS(Int)= 0.00711608 Iteration 12 RMS(Cart)= 0.00005479 RMS(Int)= 0.00714086 Iteration 13 RMS(Cart)= 0.00003610 RMS(Int)= 0.00715721 Iteration 14 RMS(Cart)= 0.00002378 RMS(Int)= 0.00716799 Iteration 15 RMS(Cart)= 0.00001567 RMS(Int)= 0.00717510 Iteration 16 RMS(Cart)= 0.00001032 RMS(Int)= 0.00717978 Iteration 17 RMS(Cart)= 0.00000680 RMS(Int)= 0.00718287 Iteration 18 RMS(Cart)= 0.00000448 RMS(Int)= 0.00718490 Iteration 19 RMS(Cart)= 0.00000295 RMS(Int)= 0.00718624 Iteration 20 RMS(Cart)= 0.00000194 RMS(Int)= 0.00718712 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718771 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.00718809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096666 -0.014472 -0.033256 2 6 0 -0.001027 0.015054 1.495868 3 6 0 1.430248 -0.015057 2.114036 4 6 0 2.608798 0.014472 1.135151 5 1 0 3.553487 0.002336 1.684412 6 1 0 2.609210 -0.849592 0.466923 7 1 0 2.604346 0.913130 0.514240 8 1 0 -1.144257 -0.002330 -0.344183 9 1 0 0.389387 0.849590 -0.491850 10 1 0 0.358277 -0.913129 -0.455868 11 1 0 1.547954 0.847932 2.775591 12 1 0 1.515302 -0.891712 2.762497 13 1 0 -0.531422 0.891704 1.878531 14 1 0 -0.563342 -0.847925 1.863742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532397 0.000000 3 C 2.634830 1.559354 0.000000 4 C 2.947126 2.634635 1.532340 0.000000 5 H 4.034140 3.559534 2.166339 1.092828 0.000000 6 H 2.875651 2.935928 2.190749 1.092308 1.760602 7 H 2.907862 2.925423 2.190749 1.092308 1.760602 8 H 1.092826 2.166349 3.559645 4.034121 5.117032 9 H 1.092318 2.190867 2.936264 2.875820 3.932618 10 H 1.092318 2.190867 2.925758 2.908029 3.953258 11 H 3.367215 2.175021 1.093737 2.123932 2.434722 12 H 3.344283 2.173896 1.093737 2.159898 2.473012 13 H 2.159883 1.093739 2.173897 3.344119 4.185110 14 H 2.123920 1.093738 2.175021 3.367053 4.207539 6 7 8 9 10 6 H 0.000000 7 H 1.763364 0.000000 8 H 3.932462 3.953097 0.000000 9 H 2.955347 2.433577 1.760579 0.000000 10 H 2.433573 3.053057 1.760578 1.763361 0.000000 11 H 3.055782 2.496782 4.207604 3.466764 3.867686 12 H 2.543240 3.081904 4.185177 3.858833 3.420093 13 H 3.858538 3.419765 2.472917 2.543298 3.081948 14 H 3.466438 3.867392 2.434631 3.055825 2.496843 11 12 13 14 11 H 0.000000 12 H 1.739999 0.000000 13 H 2.265047 2.855004 0.000000 14 H 2.857441 2.265047 1.739985 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0445498 5.1984437 3.9861411 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1577292429 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.62D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000015 -0.003912 0.000049 Rot= 1.000000 0.000299 0.000000 -0.000693 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.499825215 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034879 0.002743296 -0.000116945 2 6 0.000046253 -0.003463883 0.000128936 3 6 -0.000123088 0.003464355 0.000053106 4 6 0.000061598 -0.002744379 -0.000108470 5 1 -0.000004187 -0.000014522 -0.000010997 6 1 0.000341287 0.000076794 -0.000255930 7 1 -0.000345591 0.000030232 0.000254429 8 1 0.000008351 0.000014623 -0.000000651 9 1 -0.000051348 -0.000076470 -0.000423873 10 1 0.000050209 -0.000029810 0.000427517 11 1 -0.001584637 -0.000347164 0.001268423 12 1 0.001578863 -0.000350094 -0.001242461 13 1 -0.000176979 0.000349970 -0.001998804 14 1 0.000164391 0.000347050 0.002025719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464355 RMS 0.001161611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944846 RMS 0.000707161 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00379 0.00379 0.01380 0.03124 0.04258 Eigenvalues --- 0.04738 0.05325 0.05332 0.05575 0.05575 Eigenvalues --- 0.08718 0.09074 0.11310 0.12728 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16225 Eigenvalues --- 0.21956 0.23323 0.28942 0.29491 0.29774 Eigenvalues --- 0.34019 0.34121 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34388 0.34491 0.34508 0.35099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.13938892D-04 EMin= 3.78840909D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01577879 RMS(Int)= 0.00020764 Iteration 2 RMS(Cart)= 0.00022662 RMS(Int)= 0.00006056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006056 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89581 0.00006 0.00000 0.00023 0.00023 2.89604 R2 2.06514 -0.00001 0.00000 -0.00002 -0.00002 2.06512 R3 2.06418 0.00010 0.00000 0.00027 0.00027 2.06445 R4 2.06418 -0.00012 0.00000 -0.00035 -0.00035 2.06383 R5 2.94675 -0.00009 0.00000 -0.00019 -0.00019 2.94656 R6 2.06687 -0.00033 0.00000 -0.00099 -0.00099 2.06588 R7 2.06687 0.00032 0.00000 0.00093 0.00093 2.06780 R8 2.89570 0.00006 0.00000 0.00023 0.00023 2.89593 R9 2.06686 0.00032 0.00000 0.00093 0.00093 2.06780 R10 2.06686 -0.00033 0.00000 -0.00099 -0.00099 2.06588 R11 2.06515 -0.00001 0.00000 -0.00002 -0.00002 2.06512 R12 2.06416 0.00009 0.00000 0.00027 0.00027 2.06443 R13 2.06416 -0.00012 0.00000 -0.00035 -0.00035 2.06381 A1 1.92146 0.00001 0.00000 0.00004 0.00003 1.92150 A2 1.95619 0.00075 0.00000 0.00535 0.00535 1.96154 A3 1.95619 -0.00074 0.00000 -0.00527 -0.00527 1.95092 A4 1.87372 -0.00024 0.00000 -0.00021 -0.00022 1.87350 A5 1.87372 0.00024 0.00000 0.00009 0.00009 1.87381 A6 1.87867 -0.00001 0.00000 -0.00001 -0.00000 1.87866 A7 2.04035 0.00001 0.00000 0.00013 0.00001 2.04037 A8 1.91166 -0.00187 0.00000 -0.02218 -0.02216 1.88949 A9 1.86329 0.00186 0.00000 0.02249 0.02251 1.88580 A10 1.89852 0.00116 0.00000 0.00115 0.00102 1.89954 A11 1.90004 -0.00114 0.00000 -0.00082 -0.00095 1.89908 A12 1.83943 -0.00003 0.00000 -0.00032 -0.00017 1.83926 A13 2.04017 0.00001 0.00000 0.00013 0.00001 2.04019 A14 1.90004 -0.00114 0.00000 -0.00081 -0.00094 1.89909 A15 1.89852 0.00116 0.00000 0.00114 0.00101 1.89953 A16 1.86337 0.00186 0.00000 0.02250 0.02252 1.88589 A17 1.91175 -0.00187 0.00000 -0.02219 -0.02217 1.88958 A18 1.83946 -0.00003 0.00000 -0.00032 -0.00017 1.83929 A19 1.92152 0.00001 0.00000 0.00004 0.00004 1.92155 A20 1.95611 0.00074 0.00000 0.00534 0.00534 1.96145 A21 1.95611 -0.00074 0.00000 -0.00527 -0.00526 1.95084 A22 1.87377 -0.00024 0.00000 -0.00021 -0.00022 1.87356 A23 1.87377 0.00023 0.00000 0.00009 0.00008 1.87385 A24 1.87870 -0.00001 0.00000 -0.00001 -0.00000 1.87870 D1 3.12903 -0.00012 0.00000 0.01046 0.01046 3.13950 D2 -0.98538 -0.00013 0.00000 -0.00684 -0.00675 -0.99213 D3 0.99794 -0.00010 0.00000 -0.00627 -0.00636 0.99158 D4 -1.06991 0.00007 0.00000 0.01369 0.01370 -1.05621 D5 1.09886 0.00006 0.00000 -0.00361 -0.00352 1.09534 D6 3.08218 0.00009 0.00000 -0.00304 -0.00312 3.07906 D7 1.04479 0.00006 0.00000 0.01374 0.01373 1.05852 D8 -3.06962 0.00005 0.00000 -0.00357 -0.00348 -3.07311 D9 -1.08630 0.00008 0.00000 -0.00300 -0.00309 -1.08939 D10 0.06283 -0.00194 0.00000 0.00000 -0.00000 0.06283 D11 2.17468 -0.00039 0.00000 0.02922 0.02921 2.20389 D12 -2.11258 -0.00040 0.00000 0.02903 0.02904 -2.08354 D13 -2.11259 -0.00040 0.00000 0.02902 0.02903 -2.08356 D14 -0.00074 0.00116 0.00000 0.05824 0.05824 0.05750 D15 1.99519 0.00114 0.00000 0.05804 0.05807 2.05326 D16 2.17469 -0.00039 0.00000 0.02921 0.02920 2.20389 D17 -1.99664 0.00117 0.00000 0.05844 0.05841 -1.93824 D18 -0.00071 0.00116 0.00000 0.05824 0.05824 0.05753 D19 3.12904 -0.00012 0.00000 0.01057 0.01057 3.13960 D20 -1.06986 0.00007 0.00000 0.01380 0.01380 -1.05606 D21 1.04475 0.00006 0.00000 0.01384 0.01384 1.05859 D22 0.99800 -0.00010 0.00000 -0.00618 -0.00626 0.99173 D23 3.08228 0.00009 0.00000 -0.00295 -0.00303 3.07925 D24 -1.08629 0.00008 0.00000 -0.00290 -0.00299 -1.08928 D25 -0.98544 -0.00013 0.00000 -0.00675 -0.00666 -0.99210 D26 1.09884 0.00006 0.00000 -0.00352 -0.00343 1.09542 D27 -3.06972 0.00005 0.00000 -0.00347 -0.00339 -3.07311 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.047346 0.001800 NO RMS Displacement 0.015778 0.001200 NO Predicted change in Energy=-2.111486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096632 -0.018902 -0.033263 2 6 0 -0.001050 0.012721 1.495945 3 6 0 1.430209 -0.012708 2.114106 4 6 0 2.608780 0.018895 1.135122 5 1 0 3.553525 -0.000822 1.684044 6 1 0 2.608649 -0.836934 0.456150 7 1 0 2.604885 0.925025 0.525497 8 1 0 -1.144017 0.000716 -0.344458 9 1 0 0.397524 0.836968 -0.498846 10 1 0 0.349806 -0.924991 -0.448530 11 1 0 1.534389 0.835324 2.797721 12 1 0 1.528534 -0.903575 2.740051 13 1 0 -0.524161 0.903582 1.853498 14 1 0 -0.570146 -0.835302 1.888797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532519 0.000000 3 C 2.634858 1.559254 0.000000 4 C 2.947169 2.634663 1.532462 0.000000 5 H 4.033994 3.559574 2.166463 1.092815 0.000000 6 H 2.868317 2.934896 2.194741 1.092450 1.760567 7 H 2.915716 2.926596 2.186980 1.092121 1.760494 8 H 1.092814 2.166471 3.559685 4.033977 5.116807 9 H 1.092461 2.194866 2.935286 2.868579 3.927752 10 H 1.092131 2.187096 2.926882 2.915792 3.958001 11 H 3.377041 2.174597 1.094231 2.141287 2.452820 12 H 3.333929 2.174172 1.093215 2.143287 2.455749 13 H 2.143275 1.093217 2.174182 3.333775 4.180213 14 H 2.141271 1.094233 2.174592 3.376871 4.212237 6 7 8 9 10 6 H 0.000000 7 H 1.763327 0.000000 8 H 3.927483 3.957958 0.000000 9 H 2.933093 2.435050 1.760540 0.000000 10 H 2.434866 3.075169 1.760474 1.763323 0.000000 11 H 3.071390 2.513367 4.212329 3.487093 3.878156 12 H 2.527309 3.067011 4.180246 3.846963 3.399545 13 H 3.846619 3.399261 2.455687 2.527343 3.067056 14 H 3.486720 3.877906 2.452688 3.071435 2.513455 11 12 13 14 11 H 0.000000 12 H 1.739865 0.000000 13 H 2.265799 2.874952 0.000000 14 H 2.836583 2.265779 1.739850 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0426100 5.1985227 3.9860361 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1548012455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000011 -0.003401 0.000032 Rot= 1.000000 0.000261 0.000000 -0.000602 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500055241 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054354 -0.000564172 0.000059330 2 6 0.000117199 0.000319930 0.000019855 3 6 -0.000092915 -0.000320781 -0.000073705 4 6 -0.000005363 0.000563995 0.000077341 5 1 -0.000001542 0.000031039 0.000005303 6 1 -0.000326597 0.000081817 0.000292486 7 1 0.000292412 0.000104035 -0.000300440 8 1 -0.000005316 -0.000031127 0.000008388 9 1 0.000007794 -0.000081500 0.000438656 10 1 0.000016118 -0.000103586 -0.000417236 11 1 -0.000188011 -0.000388590 -0.000048430 12 1 0.000213104 -0.000431613 -0.000008738 13 1 -0.000137639 0.000431918 -0.000157572 14 1 0.000165111 0.000388634 0.000104764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564172 RMS 0.000243689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645877 RMS 0.000222296 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.11D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2754D-01 Trust test= 1.09D+00 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00379 0.01132 0.03131 0.04258 Eigenvalues --- 0.04732 0.05323 0.05328 0.05578 0.05668 Eigenvalues --- 0.08722 0.09076 0.10834 0.12724 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16225 0.17830 Eigenvalues --- 0.21957 0.23326 0.28940 0.29491 0.29783 Eigenvalues --- 0.34019 0.34121 0.34121 0.34293 0.34388 Eigenvalues --- 0.34388 0.34491 0.34508 0.34841 0.35100 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70336375D-05 EMin= 3.78812705D-03 Quartic linear search produced a step of 0.12538. Iteration 1 RMS(Cart)= 0.00445452 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89604 -0.00007 0.00003 -0.00026 -0.00024 2.89580 R2 2.06512 0.00000 -0.00000 0.00001 0.00000 2.06512 R3 2.06445 -0.00025 0.00003 -0.00083 -0.00079 2.06366 R4 2.06383 0.00025 -0.00004 0.00084 0.00080 2.06463 R5 2.94656 -0.00012 -0.00002 -0.00041 -0.00043 2.94613 R6 2.06588 0.00037 -0.00012 0.00127 0.00114 2.06702 R7 2.06780 -0.00035 0.00012 -0.00121 -0.00110 2.06671 R8 2.89593 -0.00007 0.00003 -0.00026 -0.00024 2.89570 R9 2.06780 -0.00035 0.00012 -0.00121 -0.00109 2.06670 R10 2.06588 0.00037 -0.00012 0.00127 0.00114 2.06702 R11 2.06512 0.00000 -0.00000 0.00001 0.00000 2.06513 R12 2.06443 -0.00025 0.00003 -0.00083 -0.00079 2.06364 R13 2.06381 0.00025 -0.00004 0.00084 0.00080 2.06461 A1 1.92150 0.00000 0.00000 0.00006 0.00006 1.92155 A2 1.96154 -0.00064 0.00067 -0.00547 -0.00480 1.95674 A3 1.95092 0.00062 -0.00066 0.00524 0.00458 1.95551 A4 1.87350 0.00023 -0.00003 0.00050 0.00046 1.87397 A5 1.87381 -0.00020 0.00001 -0.00026 -0.00025 1.87356 A6 1.87866 0.00000 -0.00000 -0.00003 -0.00003 1.87864 A7 2.04037 0.00000 0.00000 -0.00003 -0.00006 2.04031 A8 1.88949 -0.00001 -0.00278 -0.00271 -0.00549 1.88400 A9 1.88580 -0.00001 0.00282 0.00240 0.00522 1.89101 A10 1.89954 0.00008 0.00013 -0.00114 -0.00104 1.89849 A11 1.89908 -0.00007 -0.00012 0.00133 0.00118 1.90027 A12 1.83926 0.00001 -0.00002 0.00020 0.00021 1.83947 A13 2.04019 0.00000 0.00000 -0.00003 -0.00006 2.04013 A14 1.89909 -0.00007 -0.00012 0.00132 0.00118 1.90027 A15 1.89953 0.00008 0.00013 -0.00114 -0.00104 1.89849 A16 1.88589 -0.00001 0.00282 0.00241 0.00523 1.89112 A17 1.88958 -0.00001 -0.00278 -0.00272 -0.00550 1.88408 A18 1.83929 0.00001 -0.00002 0.00020 0.00020 1.83949 A19 1.92155 0.00000 0.00000 0.00006 0.00006 1.92161 A20 1.96145 -0.00065 0.00067 -0.00548 -0.00481 1.95664 A21 1.95084 0.00062 -0.00066 0.00525 0.00459 1.95544 A22 1.87356 0.00023 -0.00003 0.00050 0.00047 1.87402 A23 1.87385 -0.00020 0.00001 -0.00026 -0.00026 1.87360 A24 1.87870 0.00000 -0.00000 -0.00003 -0.00003 1.87867 D1 3.13950 0.00003 0.00131 0.00471 0.00602 -3.13767 D2 -0.99213 0.00013 -0.00085 0.00092 0.00009 -0.99204 D3 0.99158 0.00013 -0.00080 0.00100 0.00019 0.99177 D4 -1.05621 -0.00011 0.00172 0.00179 0.00351 -1.05270 D5 1.09534 -0.00001 -0.00044 -0.00199 -0.00242 1.09293 D6 3.07906 -0.00000 -0.00039 -0.00191 -0.00232 3.07674 D7 1.05852 -0.00012 0.00172 0.00162 0.00334 1.06186 D8 -3.07311 -0.00002 -0.00044 -0.00216 -0.00259 -3.07570 D9 -1.08939 -0.00002 -0.00039 -0.00208 -0.00249 -1.09188 D10 0.06283 0.00030 -0.00000 0.00000 0.00000 0.06283 D11 2.20389 0.00023 0.00366 0.00428 0.00794 2.21183 D12 -2.08354 0.00025 0.00364 0.00461 0.00826 -2.07528 D13 -2.08356 0.00025 0.00364 0.00461 0.00825 -2.07531 D14 0.05750 0.00018 0.00730 0.00889 0.01619 0.07369 D15 2.05326 0.00020 0.00728 0.00922 0.01650 2.06976 D16 2.20389 0.00023 0.00366 0.00427 0.00793 2.21182 D17 -1.93824 0.00016 0.00732 0.00855 0.01587 -1.92236 D18 0.05753 0.00018 0.00730 0.00888 0.01619 0.07371 D19 3.13960 0.00003 0.00132 0.00477 0.00610 -3.13749 D20 -1.05606 -0.00011 0.00173 0.00185 0.00359 -1.05248 D21 1.05859 -0.00012 0.00174 0.00168 0.00341 1.06201 D22 0.99173 0.00013 -0.00079 0.00107 0.00027 0.99200 D23 3.07925 -0.00000 -0.00038 -0.00185 -0.00224 3.07701 D24 -1.08928 -0.00002 -0.00038 -0.00202 -0.00242 -1.09169 D25 -0.99210 0.00013 -0.00084 0.00099 0.00017 -0.99193 D26 1.09542 -0.00001 -0.00043 -0.00193 -0.00234 1.09308 D27 -3.07311 -0.00002 -0.00043 -0.00210 -0.00251 -3.07563 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.012394 0.001800 NO RMS Displacement 0.004456 0.001200 NO Predicted change in Energy=-1.642691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096421 -0.022076 -0.033012 2 6 0 -0.000999 0.011047 1.496050 3 6 0 1.430098 -0.011024 2.114139 4 6 0 2.608454 0.022066 1.135140 5 1 0 3.553292 -0.001564 1.683750 6 1 0 2.603592 -0.833948 0.457095 7 1 0 2.608827 0.928067 0.524554 8 1 0 -1.143646 0.001377 -0.344488 9 1 0 0.400243 0.834008 -0.494531 10 1 0 0.347854 -0.928009 -0.452032 11 1 0 1.531016 0.832311 2.803108 12 1 0 1.532020 -0.906343 2.734184 13 1 0 -0.522274 0.906365 1.846940 14 1 0 -0.571762 -0.832277 1.894939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532394 0.000000 3 C 2.634509 1.559026 0.000000 4 C 2.946672 2.634317 1.532337 0.000000 5 H 4.033373 3.559266 2.166397 1.092818 0.000000 6 H 2.861715 2.928710 2.190910 1.092030 1.760533 7 H 2.920961 2.931880 2.190451 1.092544 1.760672 8 H 1.092816 2.166406 3.559376 4.033358 5.116149 9 H 1.092041 2.191044 2.929137 2.862041 3.922348 10 H 1.092554 2.190559 2.932124 2.920971 3.961654 11 H 3.379660 2.174844 1.093652 2.144641 2.457216 12 H 3.330334 2.173645 1.093819 2.139532 2.451036 13 H 2.139526 1.093821 2.173650 3.330181 4.178661 14 H 2.144614 1.093653 2.174844 3.379492 4.213164 6 7 8 9 10 6 H 0.000000 7 H 1.763313 0.000000 8 H 3.922001 3.961696 0.000000 9 H 2.922741 2.434179 1.760505 0.000000 10 H 2.433868 3.083948 1.760652 1.763308 0.000000 11 H 3.070931 2.522430 4.213268 3.486126 3.885169 12 H 2.517666 3.067090 4.178680 3.838534 3.399219 13 H 3.838150 3.398966 2.451012 2.517689 3.067136 14 H 3.485724 3.884959 2.457044 3.070972 2.522525 11 12 13 14 11 H 0.000000 12 H 1.740020 0.000000 13 H 2.266218 2.879799 0.000000 14 H 2.831483 2.266212 1.740008 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0439066 5.2000778 3.9871622 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1665379926 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000048 -0.002439 0.000114 Rot= 1.000000 0.000187 -0.000000 -0.000432 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500074027 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049973 -0.000973774 0.000016821 2 6 0.000076637 0.001560359 0.000007362 3 6 -0.000056123 -0.001560892 -0.000051677 4 6 0.000022150 0.000974280 0.000045195 5 1 -0.000003952 0.000032223 -0.000001661 6 1 -0.000086726 -0.000034410 0.000018701 7 1 0.000089401 -0.000034962 -0.000036735 8 1 0.000001446 -0.000032236 0.000005348 9 1 0.000043207 0.000034717 0.000077471 10 1 -0.000037348 0.000035158 -0.000089569 11 1 -0.000023788 -0.000061236 -0.000031707 12 1 0.000022780 -0.000074279 0.000033446 13 1 -0.000038337 0.000074089 0.000009352 14 1 0.000040626 0.000060963 -0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560892 RMS 0.000403909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729569 RMS 0.000163979 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 2 out of 101 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= -1.88D-05 DEPred=-1.64D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2354D-01 Trust test= 1.14D+00 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.00379 0.01126 0.03131 0.04258 Eigenvalues --- 0.04732 0.05326 0.05333 0.05575 0.05614 Eigenvalues --- 0.08725 0.09075 0.10530 0.12723 0.15938 Eigenvalues --- 0.16000 0.16000 0.16000 0.16224 0.16566 Eigenvalues --- 0.21957 0.23328 0.28934 0.29491 0.29797 Eigenvalues --- 0.34018 0.34121 0.34121 0.34136 0.34388 Eigenvalues --- 0.34388 0.34491 0.34508 0.34752 0.35100 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21648110D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11423 -0.11423 Iteration 1 RMS(Cart)= 0.00074689 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89580 0.00002 -0.00003 0.00009 0.00006 2.89587 R2 2.06512 -0.00000 0.00000 -0.00002 -0.00002 2.06511 R3 2.06366 0.00001 -0.00009 0.00014 0.00005 2.06370 R4 2.06463 -0.00001 0.00009 -0.00011 -0.00002 2.06461 R5 2.94613 -0.00003 -0.00005 -0.00011 -0.00016 2.94597 R6 2.06702 0.00008 0.00013 0.00015 0.00028 2.06730 R7 2.06671 -0.00007 -0.00013 -0.00011 -0.00023 2.06647 R8 2.89570 0.00002 -0.00003 0.00009 0.00006 2.89576 R9 2.06670 -0.00007 -0.00012 -0.00011 -0.00023 2.06647 R10 2.06702 0.00008 0.00013 0.00015 0.00028 2.06730 R11 2.06513 -0.00000 0.00000 -0.00002 -0.00002 2.06511 R12 2.06364 0.00001 -0.00009 0.00014 0.00005 2.06368 R13 2.06461 -0.00001 0.00009 -0.00011 -0.00002 2.06459 A1 1.92155 -0.00000 0.00001 -0.00003 -0.00002 1.92153 A2 1.95674 -0.00016 -0.00055 -0.00071 -0.00125 1.95549 A3 1.95551 0.00017 0.00052 0.00080 0.00133 1.95683 A4 1.87397 0.00007 0.00005 0.00024 0.00029 1.87426 A5 1.87356 -0.00007 -0.00003 -0.00025 -0.00028 1.87327 A6 1.87864 -0.00001 -0.00000 -0.00005 -0.00005 1.87858 A7 2.04031 0.00003 -0.00001 0.00019 0.00018 2.04049 A8 1.88400 0.00026 -0.00063 -0.00004 -0.00067 1.88333 A9 1.89101 -0.00028 0.00060 0.00004 0.00064 1.89165 A10 1.89849 -0.00001 -0.00012 0.00006 -0.00006 1.89844 A11 1.90027 -0.00001 0.00014 -0.00021 -0.00008 1.90019 A12 1.83947 0.00000 0.00002 -0.00006 -0.00003 1.83944 A13 2.04013 0.00003 -0.00001 0.00019 0.00018 2.04031 A14 1.90027 -0.00001 0.00013 -0.00022 -0.00009 1.90018 A15 1.89849 -0.00001 -0.00012 0.00007 -0.00005 1.89844 A16 1.89112 -0.00028 0.00060 0.00004 0.00064 1.89176 A17 1.88408 0.00026 -0.00063 -0.00004 -0.00067 1.88341 A18 1.83949 0.00000 0.00002 -0.00006 -0.00004 1.83946 A19 1.92161 -0.00000 0.00001 -0.00003 -0.00002 1.92159 A20 1.95664 -0.00016 -0.00055 -0.00070 -0.00125 1.95539 A21 1.95544 0.00017 0.00052 0.00080 0.00133 1.95676 A22 1.87402 0.00007 0.00005 0.00023 0.00029 1.87431 A23 1.87360 -0.00007 -0.00003 -0.00025 -0.00028 1.87332 A24 1.87867 -0.00001 -0.00000 -0.00005 -0.00006 1.87861 D1 -3.13767 -0.00014 0.00069 -0.00041 0.00028 -3.13739 D2 -0.99204 0.00009 0.00001 -0.00022 -0.00021 -0.99226 D3 0.99177 0.00009 0.00002 -0.00029 -0.00027 0.99150 D4 -1.05270 -0.00016 0.00040 -0.00059 -0.00019 -1.05289 D5 1.09293 0.00007 -0.00028 -0.00040 -0.00068 1.09225 D6 3.07674 0.00007 -0.00026 -0.00047 -0.00074 3.07600 D7 1.06186 -0.00016 0.00038 -0.00059 -0.00021 1.06166 D8 -3.07570 0.00007 -0.00030 -0.00040 -0.00070 -3.07639 D9 -1.09188 0.00006 -0.00028 -0.00047 -0.00076 -1.09264 D10 0.06283 0.00073 0.00000 0.00000 0.00000 0.06283 D11 2.21183 0.00037 0.00091 0.00001 0.00092 2.21275 D12 -2.07528 0.00036 0.00094 -0.00014 0.00080 -2.07448 D13 -2.07531 0.00036 0.00094 -0.00013 0.00081 -2.07450 D14 0.07369 0.00000 0.00185 -0.00012 0.00173 0.07542 D15 2.06976 -0.00000 0.00189 -0.00027 0.00161 2.07138 D16 2.21182 0.00037 0.00091 0.00002 0.00093 2.21275 D17 -1.92236 0.00001 0.00181 0.00003 0.00184 -1.92052 D18 0.07371 0.00000 0.00185 -0.00012 0.00173 0.07544 D19 -3.13749 -0.00014 0.00070 -0.00044 0.00026 -3.13723 D20 -1.05248 -0.00016 0.00041 -0.00062 -0.00021 -1.05269 D21 1.06201 -0.00016 0.00039 -0.00062 -0.00023 1.06177 D22 0.99200 0.00009 0.00003 -0.00031 -0.00028 0.99172 D23 3.07701 0.00007 -0.00026 -0.00050 -0.00075 3.07626 D24 -1.09169 0.00006 -0.00028 -0.00049 -0.00077 -1.09247 D25 -0.99193 0.00009 0.00002 -0.00024 -0.00022 -0.99216 D26 1.09308 0.00007 -0.00027 -0.00043 -0.00069 1.09238 D27 -3.07563 0.00007 -0.00029 -0.00042 -0.00071 -3.07634 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-6.105730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096625 -0.022448 -0.033071 2 6 0 -0.000936 0.010843 1.496003 3 6 0 1.430089 -0.010827 2.114061 4 6 0 2.608637 0.022440 1.135248 5 1 0 3.553360 -0.001182 1.684038 6 1 0 2.603076 -0.834239 0.458009 7 1 0 2.609980 0.927810 0.523748 8 1 0 -1.143901 0.001020 -0.344341 9 1 0 0.399951 0.834291 -0.493524 10 1 0 0.347628 -0.927760 -0.453429 11 1 0 1.530388 0.831988 2.803561 12 1 0 1.532466 -0.906620 2.733608 13 1 0 -0.522151 0.906639 1.846223 14 1 0 -0.571669 -0.831956 1.895703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532427 0.000000 3 C 2.634609 1.558941 0.000000 4 C 2.947105 2.634417 1.532370 0.000000 5 H 4.033771 3.559287 2.166401 1.092808 0.000000 6 H 2.861565 2.927879 2.190072 1.092054 1.760730 7 H 2.922114 2.933086 2.191410 1.092533 1.760473 8 H 1.092807 2.166410 3.559397 4.033756 5.116502 9 H 1.092066 2.190204 2.928294 2.861869 3.922216 10 H 1.092543 2.191519 2.933341 2.922146 3.962831 11 H 3.379898 2.174612 1.093529 2.145054 2.457624 12 H 3.330196 2.173643 1.093967 2.139171 2.450598 13 H 2.139164 1.093970 2.173642 3.330035 4.178545 14 H 2.145027 1.093530 2.174619 3.379738 4.213176 6 7 8 9 10 6 H 0.000000 7 H 1.763288 0.000000 8 H 3.921895 3.962845 0.000000 9 H 2.922870 2.434710 1.760703 0.000000 10 H 2.434443 3.084842 1.760452 1.763284 0.000000 11 H 3.070600 2.524331 4.213267 3.485493 3.886337 12 H 2.515909 3.067516 4.178579 3.837673 3.400219 13 H 3.837296 3.399947 2.450569 2.515934 3.067562 14 H 3.485108 3.886120 2.457458 3.070640 2.524422 11 12 13 14 11 H 0.000000 12 H 1.740015 0.000000 13 H 2.266051 2.880418 0.000000 14 H 2.830470 2.266063 1.740004 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0448321 5.1991360 3.9867064 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1636174443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000009 -0.000286 -0.000021 Rot= 1.000000 0.000021 -0.000000 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500074653 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024161 -0.000884138 0.000024353 2 6 0.000040233 0.001652510 -0.000011601 3 6 -0.000017321 -0.001652598 -0.000037981 4 6 -0.000001193 0.000884449 0.000031679 5 1 -0.000000080 0.000002992 -0.000000588 6 1 -0.000007114 -0.000006304 -0.000004297 7 1 0.000002463 -0.000007135 -0.000001290 8 1 -0.000001968 -0.000002862 0.000003330 9 1 0.000005217 0.000006595 0.000003622 10 1 -0.000003268 0.000007389 -0.000001958 11 1 0.000009616 0.000004281 0.000001289 12 1 0.000000792 0.000003463 -0.000003062 13 1 0.000002755 -0.000003897 0.000000231 14 1 -0.000005971 -0.000004747 -0.000003727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652598 RMS 0.000409183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765751 RMS 0.000163911 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.26D-07 DEPred=-6.11D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.37D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00377 0.00379 0.01109 0.03130 0.04260 Eigenvalues --- 0.04732 0.05325 0.05332 0.05575 0.05605 Eigenvalues --- 0.08732 0.09076 0.10650 0.12724 0.15404 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16233 Eigenvalues --- 0.21958 0.23451 0.28922 0.29491 0.29832 Eigenvalues --- 0.34019 0.34121 0.34121 0.34214 0.34388 Eigenvalues --- 0.34388 0.34491 0.34508 0.35073 0.35109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.23208695D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23823 -0.26882 0.03059 Iteration 1 RMS(Cart)= 0.00014014 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89587 -0.00001 0.00002 -0.00004 -0.00002 2.89585 R2 2.06511 0.00000 -0.00000 0.00001 0.00000 2.06511 R3 2.06370 0.00001 0.00004 -0.00001 0.00002 2.06373 R4 2.06461 -0.00001 -0.00003 0.00001 -0.00002 2.06459 R5 2.94597 -0.00001 -0.00003 -0.00000 -0.00003 2.94594 R6 2.06730 -0.00000 0.00003 -0.00005 -0.00002 2.06729 R7 2.06647 0.00001 -0.00002 0.00004 0.00002 2.06649 R8 2.89576 -0.00001 0.00002 -0.00004 -0.00002 2.89574 R9 2.06647 0.00001 -0.00002 0.00004 0.00002 2.06649 R10 2.06730 -0.00000 0.00003 -0.00005 -0.00002 2.06728 R11 2.06511 0.00000 -0.00000 0.00001 0.00000 2.06511 R12 2.06368 0.00001 0.00004 -0.00001 0.00002 2.06371 R13 2.06459 -0.00001 -0.00003 0.00001 -0.00002 2.06457 A1 1.92153 -0.00000 -0.00001 0.00001 -0.00000 1.92153 A2 1.95549 -0.00001 -0.00015 0.00008 -0.00008 1.95541 A3 1.95683 0.00001 0.00018 -0.00012 0.00006 1.95689 A4 1.87426 0.00001 0.00005 -0.00002 0.00004 1.87429 A5 1.87327 -0.00000 -0.00006 0.00005 -0.00001 1.87327 A6 1.87858 -0.00000 -0.00001 0.00000 -0.00001 1.87857 A7 2.04049 -0.00001 0.00004 -0.00009 -0.00005 2.04044 A8 1.88333 0.00030 0.00001 0.00000 0.00001 1.88335 A9 1.89165 -0.00030 -0.00001 -0.00005 -0.00006 1.89160 A10 1.89844 -0.00001 0.00002 0.00002 0.00004 1.89848 A11 1.90019 0.00002 -0.00006 0.00011 0.00006 1.90025 A12 1.83944 -0.00000 -0.00001 0.00001 -0.00000 1.83944 A13 2.04031 -0.00001 0.00004 -0.00009 -0.00005 2.04026 A14 1.90018 0.00002 -0.00006 0.00012 0.00006 1.90024 A15 1.89844 -0.00001 0.00002 0.00002 0.00004 1.89848 A16 1.89176 -0.00030 -0.00001 -0.00005 -0.00006 1.89170 A17 1.88341 0.00030 0.00001 0.00000 0.00001 1.88342 A18 1.83946 -0.00000 -0.00001 0.00001 -0.00000 1.83946 A19 1.92159 -0.00000 -0.00001 0.00001 -0.00000 1.92158 A20 1.95539 -0.00001 -0.00015 0.00008 -0.00008 1.95531 A21 1.95676 0.00001 0.00018 -0.00012 0.00006 1.95682 A22 1.87431 0.00001 0.00005 -0.00002 0.00004 1.87435 A23 1.87332 -0.00000 -0.00006 0.00005 -0.00001 1.87331 A24 1.87861 -0.00000 -0.00001 0.00000 -0.00001 1.87860 D1 -3.13739 -0.00015 -0.00012 -0.00007 -0.00019 -3.13758 D2 -0.99226 0.00008 -0.00005 -0.00011 -0.00016 -0.99242 D3 0.99150 0.00008 -0.00007 -0.00011 -0.00018 0.99132 D4 -1.05289 -0.00015 -0.00015 -0.00004 -0.00019 -1.05308 D5 1.09225 0.00008 -0.00009 -0.00007 -0.00016 1.09208 D6 3.07600 0.00008 -0.00011 -0.00008 -0.00019 3.07582 D7 1.06166 -0.00015 -0.00015 -0.00007 -0.00022 1.06144 D8 -3.07639 0.00007 -0.00009 -0.00010 -0.00019 -3.07658 D9 -1.09264 0.00007 -0.00010 -0.00011 -0.00021 -1.09285 D10 0.06283 0.00077 0.00000 0.00000 0.00000 0.06283 D11 2.21275 0.00038 -0.00002 -0.00004 -0.00006 2.21269 D12 -2.07448 0.00038 -0.00006 0.00005 -0.00001 -2.07449 D13 -2.07450 0.00038 -0.00006 0.00005 -0.00001 -2.07451 D14 0.07542 -0.00001 -0.00008 0.00001 -0.00007 0.07535 D15 2.07138 -0.00001 -0.00012 0.00010 -0.00002 2.07136 D16 2.21275 0.00038 -0.00002 -0.00004 -0.00006 2.21269 D17 -1.92052 -0.00001 -0.00005 -0.00008 -0.00012 -1.92064 D18 0.07544 -0.00001 -0.00008 0.00001 -0.00007 0.07537 D19 -3.13723 -0.00015 -0.00013 -0.00007 -0.00019 -3.13742 D20 -1.05269 -0.00015 -0.00016 -0.00004 -0.00020 -1.05288 D21 1.06177 -0.00015 -0.00016 -0.00006 -0.00022 1.06155 D22 0.99172 0.00008 -0.00008 -0.00012 -0.00019 0.99152 D23 3.07626 0.00008 -0.00011 -0.00008 -0.00019 3.07606 D24 -1.09247 0.00007 -0.00011 -0.00011 -0.00022 -1.09269 D25 -0.99216 0.00008 -0.00006 -0.00011 -0.00017 -0.99232 D26 1.09238 0.00008 -0.00009 -0.00008 -0.00017 1.09221 D27 -3.07634 0.00007 -0.00009 -0.00010 -0.00020 -3.07653 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-6.839375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5589 -DE/DX = 0.0 ! ! R6 R(2,13) 1.094 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0935 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0956 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0413 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1183 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.387 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3307 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9113 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.9071 -DE/DX = 0.0003 ! ! A9 A(1,2,14) 108.3838 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 108.7725 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8728 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.3919 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.901 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8723 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7727 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3897 -DE/DX = -0.0003 ! ! A17 A(4,3,12) 107.9116 -DE/DX = 0.0003 ! ! A18 A(11,3,12) 105.3931 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0987 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0354 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1142 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.39 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3331 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6367 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.7592 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -56.8521 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.8088 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -60.326 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 62.5811 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 176.242 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 60.8286 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -176.2644 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -62.6035 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 3.5999 -DE/DX = 0.0008 ! ! D11 D(1,2,3,11) 126.7812 -DE/DX = 0.0004 ! ! D12 D(1,2,3,12) -118.8587 -DE/DX = 0.0004 ! ! D13 D(13,2,3,4) -118.86 -DE/DX = 0.0004 ! ! D14 D(13,2,3,11) 4.3212 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 118.6813 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 126.7811 -DE/DX = 0.0004 ! ! D17 D(14,2,3,11) -110.0376 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 4.3225 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.75 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -60.3146 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 60.8352 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 56.8211 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 176.2565 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -62.5937 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -56.8464 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 62.589 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -176.2612 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820218 RMS(Int)= 0.00637470 Iteration 2 RMS(Cart)= 0.00004443 RMS(Int)= 0.00637463 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637463 Iteration 1 RMS(Cart)= 0.00540370 RMS(Int)= 0.00419912 Iteration 2 RMS(Cart)= 0.00356006 RMS(Int)= 0.00464720 Iteration 3 RMS(Cart)= 0.00234533 RMS(Int)= 0.00534218 Iteration 4 RMS(Cart)= 0.00154506 RMS(Int)= 0.00591537 Iteration 5 RMS(Cart)= 0.00101786 RMS(Int)= 0.00632915 Iteration 6 RMS(Cart)= 0.00067054 RMS(Int)= 0.00661436 Iteration 7 RMS(Cart)= 0.00044174 RMS(Int)= 0.00680700 Iteration 8 RMS(Cart)= 0.00029101 RMS(Int)= 0.00693579 Iteration 9 RMS(Cart)= 0.00019171 RMS(Int)= 0.00702140 Iteration 10 RMS(Cart)= 0.00012630 RMS(Int)= 0.00707813 Iteration 11 RMS(Cart)= 0.00008320 RMS(Int)= 0.00711563 Iteration 12 RMS(Cart)= 0.00005481 RMS(Int)= 0.00714039 Iteration 13 RMS(Cart)= 0.00003611 RMS(Int)= 0.00715673 Iteration 14 RMS(Cart)= 0.00002379 RMS(Int)= 0.00716751 Iteration 15 RMS(Cart)= 0.00001567 RMS(Int)= 0.00717461 Iteration 16 RMS(Cart)= 0.00001032 RMS(Int)= 0.00717929 Iteration 17 RMS(Cart)= 0.00000680 RMS(Int)= 0.00718238 Iteration 18 RMS(Cart)= 0.00000448 RMS(Int)= 0.00718441 Iteration 19 RMS(Cart)= 0.00000295 RMS(Int)= 0.00718575 Iteration 20 RMS(Cart)= 0.00000194 RMS(Int)= 0.00718663 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718721 Iteration 22 RMS(Cart)= 0.00000084 RMS(Int)= 0.00718760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098009 -0.036877 -0.033016 2 6 0 -0.000126 0.025887 1.495009 3 6 0 1.430258 -0.025873 2.112790 4 6 0 2.609545 0.036870 1.136293 5 1 0 3.553857 0.001319 1.685162 6 1 0 2.606976 -0.801516 0.436445 7 1 0 2.608843 0.958219 0.549101 8 1 0 -1.145063 -0.001468 -0.343929 9 1 0 0.412982 0.801567 -0.511147 10 1 0 0.329947 -0.958174 -0.435221 11 1 0 1.546417 0.809769 2.808542 12 1 0 1.515828 -0.928085 2.725548 13 1 0 -0.504877 0.928102 1.852807 14 1 0 -0.586282 -0.809740 1.887450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532442 0.000000 3 C 2.634427 1.558952 0.000000 4 C 2.950182 2.634233 1.532385 0.000000 5 H 4.036053 3.559152 2.166398 1.092816 0.000000 6 H 2.849914 2.932940 2.190074 1.092101 1.760802 7 H 2.942129 2.927577 2.191489 1.092556 1.760496 8 H 1.092814 2.166407 3.559262 4.036039 5.118308 9 H 1.092112 2.190205 2.933352 2.850213 3.915262 10 H 1.092567 2.191599 2.927837 2.942166 3.976210 11 H 3.390485 2.175232 1.093554 2.126976 2.438317 12 H 3.317890 2.173110 1.093974 2.157101 2.469769 13 H 2.157094 1.093977 2.173110 3.317727 4.166576 14 H 2.126950 1.093554 2.175238 3.390324 4.223682 6 7 8 9 10 6 H 0.000000 7 H 1.763338 0.000000 8 H 3.914953 3.976218 0.000000 9 H 2.877745 2.443455 1.760775 0.000000 10 H 2.443195 3.136051 1.760475 1.763334 0.000000 11 H 3.057428 2.501171 4.223771 3.507859 3.889397 12 H 2.539019 3.080543 4.166611 3.831991 3.376044 13 H 3.831617 3.375768 2.469734 2.539047 3.080590 14 H 3.507475 3.889175 2.438153 3.057467 2.501261 11 12 13 14 11 H 0.000000 12 H 1.740103 0.000000 13 H 2.266106 2.879297 0.000000 14 H 2.831894 2.266116 1.740092 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0568182 5.1912407 3.9858121 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1508845287 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.74D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000142 -0.003871 -0.000322 Rot= 1.000000 0.000296 0.000000 -0.000686 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500034777 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145350 0.001882080 -0.000089127 2 6 -0.000005561 -0.001835352 0.000144717 3 6 -0.000098894 0.001835637 0.000098418 4 6 -0.000033826 -0.001882513 -0.000169207 5 1 0.000000205 -0.000014867 -0.000011445 6 1 0.000324531 0.000066533 -0.000255792 7 1 -0.000365891 0.000035059 0.000249954 8 1 0.000005770 0.000015177 -0.000004447 9 1 -0.000040110 -0.000066281 -0.000411828 10 1 0.000067626 -0.000034293 0.000438842 11 1 -0.001595619 -0.000389494 0.001247362 12 1 0.001565067 -0.000303797 -0.001257867 13 1 -0.000156421 0.000302935 -0.001998974 14 1 0.000187772 0.000389177 0.002019394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019394 RMS 0.000864996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648802 RMS 0.000628435 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00377 0.00379 0.01109 0.03128 0.04261 Eigenvalues --- 0.04736 0.05324 0.05332 0.05575 0.05605 Eigenvalues --- 0.08741 0.09073 0.10642 0.12725 0.15406 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.21956 0.23453 0.28922 0.29491 0.29833 Eigenvalues --- 0.34019 0.34121 0.34121 0.34214 0.34388 Eigenvalues --- 0.34388 0.34491 0.34508 0.35074 0.35109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76084445D-04 EMin= 3.76675880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01834642 RMS(Int)= 0.00030878 Iteration 2 RMS(Cart)= 0.00035197 RMS(Int)= 0.00009131 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009131 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89590 -0.00001 0.00000 -0.00025 -0.00025 2.89565 R2 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R3 2.06379 0.00011 0.00000 -0.00018 -0.00018 2.06362 R4 2.06465 -0.00011 0.00000 0.00016 0.00016 2.06481 R5 2.94599 -0.00021 0.00000 -0.00115 -0.00115 2.94484 R6 2.06732 -0.00033 0.00000 0.00024 0.00024 2.06756 R7 2.06652 0.00033 0.00000 -0.00016 -0.00016 2.06636 R8 2.89579 -0.00002 0.00000 -0.00025 -0.00025 2.89553 R9 2.06652 0.00033 0.00000 -0.00016 -0.00016 2.06636 R10 2.06731 -0.00033 0.00000 0.00024 0.00024 2.06755 R11 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R12 2.06377 0.00011 0.00000 -0.00017 -0.00017 2.06360 R13 2.06463 -0.00011 0.00000 0.00015 0.00015 2.06478 A1 1.92150 0.00002 0.00000 0.00022 0.00022 1.92172 A2 1.95542 0.00072 0.00000 -0.00096 -0.00096 1.95446 A3 1.95690 -0.00076 0.00000 0.00054 0.00054 1.95744 A4 1.87430 -0.00023 0.00000 0.00079 0.00079 1.87509 A5 1.87327 0.00025 0.00000 -0.00051 -0.00051 1.87276 A6 1.87857 0.00001 0.00000 -0.00005 -0.00005 1.87852 A7 2.04023 -0.00023 0.00000 -0.00101 -0.00120 2.03904 A8 1.90755 -0.00150 0.00000 -0.02689 -0.02688 1.88068 A9 1.86743 0.00165 0.00000 0.02728 0.02731 1.89473 A10 1.89770 0.00121 0.00000 0.00106 0.00083 1.89853 A11 1.90099 -0.00107 0.00000 0.00017 -0.00001 1.90097 A12 1.83953 -0.00005 0.00000 -0.00003 0.00019 1.83972 A13 2.04005 -0.00023 0.00000 -0.00101 -0.00119 2.03886 A14 1.90098 -0.00107 0.00000 0.00017 -0.00002 1.90096 A15 1.89770 0.00121 0.00000 0.00105 0.00083 1.89853 A16 1.86753 0.00165 0.00000 0.02730 0.02733 1.89486 A17 1.90763 -0.00150 0.00000 -0.02691 -0.02689 1.88074 A18 1.83955 -0.00005 0.00000 -0.00003 0.00019 1.83974 A19 1.92156 0.00002 0.00000 0.00022 0.00022 1.92178 A20 1.95532 0.00072 0.00000 -0.00098 -0.00098 1.95434 A21 1.95683 -0.00076 0.00000 0.00054 0.00054 1.95737 A22 1.87435 -0.00023 0.00000 0.00079 0.00079 1.87514 A23 1.87331 0.00024 0.00000 -0.00051 -0.00051 1.87280 A24 1.87860 0.00001 0.00000 -0.00004 -0.00004 1.87856 D1 3.13305 -0.00027 0.00000 0.01380 0.01378 -3.13635 D2 -0.98606 -0.00007 0.00000 -0.00835 -0.00821 -0.99428 D3 0.99752 -0.00001 0.00000 -0.00740 -0.00752 0.99000 D4 -1.06564 -0.00008 0.00000 0.01431 0.01430 -1.05134 D5 1.09843 0.00012 0.00000 -0.00783 -0.00770 1.09073 D6 3.08201 0.00018 0.00000 -0.00688 -0.00700 3.07501 D7 1.04890 -0.00010 0.00000 0.01394 0.01393 1.06282 D8 -3.07022 0.00010 0.00000 -0.00820 -0.00807 -3.07829 D9 -1.08664 0.00016 0.00000 -0.00725 -0.00737 -1.09401 D10 0.12566 -0.00120 0.00000 0.00000 0.00000 0.12566 D11 2.24369 -0.00003 0.00000 0.03565 0.03563 2.27932 D12 -2.04339 -0.00002 0.00000 0.03626 0.03628 -2.00711 D13 -2.04342 -0.00002 0.00000 0.03624 0.03627 -2.00715 D14 0.07462 0.00114 0.00000 0.07189 0.07189 0.14651 D15 2.07072 0.00116 0.00000 0.07250 0.07254 2.14326 D16 2.24369 -0.00004 0.00000 0.03562 0.03560 2.27929 D17 -1.92146 0.00113 0.00000 0.07127 0.07123 -1.85023 D18 0.07464 0.00114 0.00000 0.07188 0.07188 0.14652 D19 3.13321 -0.00027 0.00000 0.01388 0.01386 -3.13611 D20 -1.06544 -0.00008 0.00000 0.01438 0.01437 -1.05107 D21 1.04901 -0.00010 0.00000 0.01402 0.01400 1.06301 D22 0.99773 -0.00001 0.00000 -0.00732 -0.00744 0.99028 D23 3.08226 0.00018 0.00000 -0.00682 -0.00694 3.07532 D24 -1.08648 0.00016 0.00000 -0.00718 -0.00731 -1.09378 D25 -0.98597 -0.00007 0.00000 -0.00827 -0.00814 -0.99411 D26 1.09856 0.00012 0.00000 -0.00776 -0.00763 1.09093 D27 -3.07018 0.00010 0.00000 -0.00813 -0.00800 -3.07817 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.058445 0.001800 NO RMS Displacement 0.018362 0.001200 NO Predicted change in Energy=-2.454040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096096 -0.043820 -0.031942 2 6 0 -0.000320 0.022271 1.495944 3 6 0 1.429711 -0.022243 2.113570 4 6 0 2.607453 0.043811 1.135638 5 1 0 3.552677 -0.000812 1.682270 6 1 0 2.598700 -0.788376 0.428622 7 1 0 2.610449 0.970253 0.556371 8 1 0 -1.142152 0.000579 -0.345051 9 1 0 0.424287 0.788453 -0.510512 10 1 0 0.323623 -0.970187 -0.431396 11 1 0 1.529894 0.793471 2.834855 12 1 0 1.532445 -0.941404 2.698073 13 1 0 -0.496270 0.941435 1.821880 14 1 0 -0.594108 -0.793431 1.917512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532311 0.000000 3 C 2.632826 1.558342 0.000000 4 C 2.946201 2.632635 1.532250 0.000000 5 H 4.031614 3.557954 2.166440 1.092815 0.000000 6 H 2.833444 2.924248 2.189188 1.092009 1.761239 7 H 2.949549 2.932163 2.191816 1.092637 1.760230 8 H 1.092814 2.166452 3.558063 4.031606 5.113849 9 H 1.092019 2.189336 2.924706 2.833816 3.901032 10 H 1.092649 2.191929 2.932384 2.949519 3.979203 11 H 3.400504 2.174623 1.093471 2.147199 2.459876 12 H 3.303147 2.173281 1.094101 2.137170 2.449062 13 H 2.137176 1.094104 2.173283 3.302992 4.159482 14 H 2.147162 1.093469 2.174630 3.400338 4.228405 6 7 8 9 10 6 H 0.000000 7 H 1.763303 0.000000 8 H 3.900640 3.979302 0.000000 9 H 2.845423 2.439383 1.761208 0.000000 10 H 2.438987 3.157619 1.760210 1.763294 0.000000 11 H 3.071571 2.527913 4.228511 3.523332 3.903072 12 H 2.512115 3.066498 4.159495 3.809912 3.354944 13 H 3.809495 3.354704 2.449074 2.512146 3.066557 14 H 3.522903 3.902880 2.459674 3.071610 2.528012 11 12 13 14 11 H 0.000000 12 H 1.740261 0.000000 13 H 2.270099 2.903185 0.000000 14 H 2.805559 2.270110 1.740252 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0484770 5.2022089 3.9914984 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1947687512 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000250 -0.005347 0.000595 Rot= 0.999999 0.000410 -0.000000 -0.000947 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500281256 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125378 -0.001444533 0.000037523 2 6 0.000182806 0.002764734 -0.000074158 3 6 -0.000070791 -0.002764962 -0.000184303 4 6 0.000060264 0.001443624 0.000113132 5 1 -0.000000149 -0.000028981 -0.000014898 6 1 0.000039000 0.000058820 0.000048564 7 1 -0.000021088 0.000070020 -0.000033090 8 1 0.000008509 0.000029462 -0.000006572 9 1 -0.000065668 -0.000057761 0.000005511 10 1 0.000036845 -0.000068503 -0.000004813 11 1 -0.000069474 -0.000045783 0.000038859 12 1 -0.000026592 -0.000075090 -0.000016207 13 1 0.000031206 0.000074269 0.000009954 14 1 0.000020510 0.000044684 0.000080499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764962 RMS 0.000683671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386316 RMS 0.000300626 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.45D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4853D-01 5.2538D-01 Trust test= 1.00D+00 RLast= 1.75D-01 DXMaxT set to 5.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00379 0.01104 0.03137 0.04260 Eigenvalues --- 0.04734 0.05327 0.05335 0.05574 0.05606 Eigenvalues --- 0.08730 0.09062 0.10688 0.12715 0.15297 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16233 Eigenvalues --- 0.21956 0.23505 0.28918 0.29491 0.29837 Eigenvalues --- 0.34020 0.34121 0.34121 0.34209 0.34388 Eigenvalues --- 0.34388 0.34491 0.34508 0.35091 0.35153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01073725D-06 EMin= 3.76716879D-03 Quartic linear search produced a step of 0.03504. Iteration 1 RMS(Cart)= 0.00138310 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89565 0.00005 -0.00001 0.00017 0.00016 2.89581 R2 2.06512 -0.00001 -0.00000 -0.00004 -0.00004 2.06508 R3 2.06362 -0.00008 -0.00001 -0.00022 -0.00022 2.06340 R4 2.06481 0.00008 0.00001 0.00026 0.00026 2.06507 R5 2.94484 -0.00006 -0.00004 -0.00025 -0.00029 2.94455 R6 2.06756 0.00005 0.00001 0.00017 0.00018 2.06774 R7 2.06636 -0.00001 -0.00001 -0.00007 -0.00008 2.06628 R8 2.89553 0.00005 -0.00001 0.00018 0.00017 2.89570 R9 2.06636 -0.00001 -0.00001 -0.00007 -0.00008 2.06628 R10 2.06755 0.00005 0.00001 0.00018 0.00018 2.06774 R11 2.06512 -0.00001 -0.00000 -0.00004 -0.00004 2.06508 R12 2.06360 -0.00008 -0.00001 -0.00022 -0.00022 2.06338 R13 2.06478 0.00008 0.00001 0.00026 0.00027 2.06505 A1 1.92172 0.00001 0.00001 0.00002 0.00003 1.92175 A2 1.95446 0.00005 -0.00003 0.00014 0.00011 1.95457 A3 1.95744 -0.00004 0.00002 -0.00009 -0.00007 1.95737 A4 1.87509 -0.00004 0.00003 -0.00028 -0.00026 1.87483 A5 1.87276 0.00002 -0.00002 0.00016 0.00014 1.87290 A6 1.87852 0.00000 -0.00000 0.00004 0.00004 1.87856 A7 2.03904 0.00017 -0.00004 0.00085 0.00080 2.03984 A8 1.88068 0.00050 -0.00094 0.00017 -0.00077 1.87991 A9 1.89473 -0.00054 0.00096 0.00023 0.00119 1.89592 A10 1.89853 -0.00010 0.00003 -0.00113 -0.00111 1.89742 A11 1.90097 -0.00006 -0.00000 -0.00014 -0.00015 1.90082 A12 1.83972 0.00002 0.00001 -0.00006 -0.00005 1.83967 A13 2.03886 0.00017 -0.00004 0.00086 0.00081 2.03967 A14 1.90096 -0.00006 -0.00000 -0.00013 -0.00014 1.90082 A15 1.89853 -0.00010 0.00003 -0.00115 -0.00112 1.89741 A16 1.89486 -0.00054 0.00096 0.00023 0.00118 1.89604 A17 1.88074 0.00050 -0.00094 0.00018 -0.00076 1.87998 A18 1.83974 0.00002 0.00001 -0.00007 -0.00005 1.83969 A19 1.92178 0.00001 0.00001 0.00001 0.00002 1.92180 A20 1.95434 0.00005 -0.00003 0.00014 0.00011 1.95444 A21 1.95737 -0.00004 0.00002 -0.00008 -0.00006 1.95732 A22 1.87514 -0.00004 0.00003 -0.00028 -0.00025 1.87489 A23 1.87280 0.00002 -0.00002 0.00015 0.00013 1.87294 A24 1.87856 -0.00000 -0.00000 0.00004 0.00004 1.87860 D1 -3.13635 -0.00026 0.00048 0.00073 0.00122 -3.13513 D2 -0.99428 0.00013 -0.00029 -0.00003 -0.00031 -0.99459 D3 0.99000 0.00015 -0.00026 0.00010 -0.00016 0.98984 D4 -1.05134 -0.00027 0.00050 0.00048 0.00099 -1.05036 D5 1.09073 0.00012 -0.00027 -0.00028 -0.00054 1.09019 D6 3.07501 0.00014 -0.00025 -0.00014 -0.00039 3.07461 D7 1.06282 -0.00027 0.00049 0.00058 0.00106 1.06389 D8 -3.07829 0.00013 -0.00028 -0.00018 -0.00046 -3.07875 D9 -1.09401 0.00014 -0.00026 -0.00005 -0.00032 -1.09433 D10 0.12566 0.00139 0.00000 0.00000 0.00000 0.12566 D11 2.27932 0.00073 0.00125 0.00083 0.00208 2.28140 D12 -2.00711 0.00068 0.00127 0.00008 0.00135 -2.00576 D13 -2.00715 0.00068 0.00127 0.00008 0.00135 -2.00580 D14 0.14651 0.00002 0.00252 0.00091 0.00343 0.14994 D15 2.14326 -0.00003 0.00254 0.00015 0.00270 2.14596 D16 2.27929 0.00073 0.00125 0.00082 0.00207 2.28137 D17 -1.85023 0.00008 0.00250 0.00166 0.00415 -1.84608 D18 0.14652 0.00002 0.00252 0.00090 0.00342 0.14994 D19 -3.13611 -0.00026 0.00049 0.00083 0.00132 -3.13479 D20 -1.05107 -0.00027 0.00050 0.00059 0.00109 -1.04998 D21 1.06301 -0.00026 0.00049 0.00068 0.00117 1.06418 D22 0.99028 0.00015 -0.00026 0.00019 -0.00007 0.99021 D23 3.07532 0.00014 -0.00024 -0.00006 -0.00030 3.07502 D24 -1.09378 0.00014 -0.00026 0.00004 -0.00022 -1.09400 D25 -0.99411 0.00013 -0.00029 0.00007 -0.00021 -0.99432 D26 1.09093 0.00012 -0.00027 -0.00018 -0.00044 1.09049 D27 -3.07817 0.00013 -0.00028 -0.00009 -0.00036 -3.07853 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003535 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-7.964050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097071 -0.044378 -0.032314 2 6 0 -0.000089 0.021951 1.495572 3 6 0 1.429819 -0.021909 2.113140 4 6 0 2.608397 0.044363 1.136087 5 1 0 3.553180 -0.001208 1.683356 6 1 0 2.599970 -0.787219 0.428538 7 1 0 2.612170 0.971366 0.557455 8 1 0 -1.143292 0.000863 -0.344672 9 1 0 0.423394 0.787337 -0.511497 10 1 0 0.321753 -0.971267 -0.431878 11 1 0 1.528830 0.792684 2.835789 12 1 0 1.532230 -0.941995 2.696427 13 1 0 -0.494936 0.942041 1.820893 14 1 0 -0.594061 -0.792630 1.918939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532397 0.000000 3 C 2.633414 1.558188 0.000000 4 C 2.948320 2.633235 1.532341 0.000000 5 H 4.033574 3.558303 2.166519 1.092792 0.000000 6 H 2.835176 2.924658 2.189254 1.091891 1.760963 7 H 2.952888 2.933487 2.191964 1.092779 1.760413 8 H 1.092791 2.166530 3.558406 4.033573 5.115638 9 H 1.091902 2.189401 2.925147 2.835627 3.903171 10 H 1.092789 2.192060 2.933634 2.952755 3.982129 11 H 3.401506 2.174351 1.093429 2.148123 2.460968 12 H 3.302478 2.172382 1.094198 2.136749 2.448599 13 H 2.136749 1.094200 2.172393 3.302342 4.158832 14 H 2.148085 1.093428 2.174354 3.401346 4.228648 6 7 8 9 10 6 H 0.000000 7 H 1.763347 0.000000 8 H 3.902683 3.982361 0.000000 9 H 2.846116 2.442798 1.760930 0.000000 10 H 2.442225 3.162059 1.760397 1.763338 0.000000 11 H 3.072180 2.529102 4.228776 3.525101 3.904639 12 H 2.511443 3.066337 4.158807 3.809315 3.354460 13 H 3.808863 3.354287 2.448642 2.511435 3.066383 14 H 3.524650 3.904515 2.460736 3.072219 2.529223 11 12 13 14 11 H 0.000000 12 H 1.740271 0.000000 13 H 2.268910 2.902680 0.000000 14 H 2.803658 2.268900 1.740265 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0530851 5.1973629 3.9891652 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1794453084 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000085 -0.000418 -0.000201 Rot= 1.000000 0.000033 -0.000000 -0.000073 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500281965 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067583 -0.001672620 0.000108545 2 6 0.000128876 0.003151895 -0.000087545 3 6 -0.000022817 -0.003152166 -0.000154641 4 6 -0.000032527 0.001671966 0.000120672 5 1 0.000003814 -0.000001189 0.000002349 6 1 -0.000007431 0.000001918 0.000001415 7 1 -0.000004519 0.000001949 -0.000002882 8 1 -0.000006740 0.000001340 0.000002308 9 1 0.000001541 -0.000001102 0.000007380 10 1 0.000002566 -0.000001345 0.000001907 11 1 0.000006922 -0.000010270 -0.000006804 12 1 0.000017823 -0.000015303 0.000014470 13 1 -0.000021499 0.000014985 -0.000000087 14 1 0.000001574 0.000009940 -0.000007088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152166 RMS 0.000779903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479068 RMS 0.000316816 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 3 out of 101 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= -7.09D-07 DEPred=-7.96D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 8.83D-03 DXMaxT set to 5.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00377 0.00379 0.01055 0.03133 0.04256 Eigenvalues --- 0.04734 0.05326 0.05334 0.05574 0.05604 Eigenvalues --- 0.09069 0.09112 0.10703 0.12721 0.15203 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16283 Eigenvalues --- 0.21958 0.25372 0.28932 0.29492 0.30854 Eigenvalues --- 0.33963 0.34121 0.34121 0.34321 0.34388 Eigenvalues --- 0.34388 0.34495 0.34508 0.34721 0.35182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.79299703D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99696 0.00304 Iteration 1 RMS(Cart)= 0.00026412 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89581 -0.00004 -0.00000 -0.00012 -0.00012 2.89569 R2 2.06508 0.00001 0.00000 0.00002 0.00002 2.06510 R3 2.06340 -0.00000 0.00000 -0.00002 -0.00002 2.06338 R4 2.06507 0.00000 -0.00000 0.00001 0.00000 2.06508 R5 2.94455 -0.00000 0.00000 -0.00002 -0.00002 2.94453 R6 2.06774 0.00002 -0.00000 0.00007 0.00007 2.06781 R7 2.06628 -0.00001 0.00000 -0.00003 -0.00003 2.06625 R8 2.89570 -0.00004 -0.00000 -0.00012 -0.00012 2.89558 R9 2.06628 -0.00001 0.00000 -0.00003 -0.00003 2.06625 R10 2.06774 0.00002 -0.00000 0.00007 0.00007 2.06780 R11 2.06508 0.00001 0.00000 0.00002 0.00002 2.06510 R12 2.06338 -0.00000 0.00000 -0.00002 -0.00002 2.06336 R13 2.06505 0.00000 -0.00000 0.00001 0.00000 2.06506 A1 1.92175 0.00000 -0.00000 0.00002 0.00002 1.92177 A2 1.95457 -0.00001 -0.00000 -0.00006 -0.00006 1.95451 A3 1.95737 -0.00000 0.00000 -0.00001 -0.00001 1.95736 A4 1.87483 0.00000 0.00000 0.00002 0.00002 1.87485 A5 1.87290 0.00000 -0.00000 0.00002 0.00002 1.87293 A6 1.87856 0.00000 -0.00000 0.00001 0.00001 1.87857 A7 2.03984 -0.00005 -0.00000 -0.00018 -0.00019 2.03965 A8 1.87991 0.00058 0.00000 -0.00005 -0.00005 1.87986 A9 1.89592 -0.00056 -0.00000 0.00002 0.00002 1.89594 A10 1.89742 0.00001 0.00000 0.00016 0.00016 1.89758 A11 1.90082 0.00004 0.00000 0.00010 0.00010 1.90092 A12 1.83967 -0.00001 0.00000 -0.00004 -0.00004 1.83963 A13 2.03967 -0.00005 -0.00000 -0.00018 -0.00019 2.03949 A14 1.90082 0.00004 0.00000 0.00010 0.00010 1.90092 A15 1.89741 0.00001 0.00000 0.00016 0.00017 1.89757 A16 1.89604 -0.00056 -0.00000 0.00002 0.00002 1.89606 A17 1.87998 0.00058 0.00000 -0.00005 -0.00005 1.87993 A18 1.83969 -0.00001 0.00000 -0.00004 -0.00004 1.83965 A19 1.92180 -0.00000 -0.00000 0.00002 0.00002 1.92182 A20 1.95444 -0.00001 -0.00000 -0.00006 -0.00006 1.95439 A21 1.95732 -0.00000 0.00000 -0.00001 -0.00001 1.95731 A22 1.87489 0.00000 0.00000 0.00002 0.00002 1.87491 A23 1.87294 0.00000 -0.00000 0.00003 0.00003 1.87296 A24 1.87860 0.00000 -0.00000 0.00001 0.00001 1.87861 D1 -3.13513 -0.00030 -0.00000 0.00004 0.00004 -3.13509 D2 -0.99459 0.00015 0.00000 0.00009 0.00009 -0.99450 D3 0.98984 0.00015 0.00000 0.00002 0.00003 0.98986 D4 -1.05036 -0.00030 -0.00000 0.00004 0.00004 -1.05032 D5 1.09019 0.00015 0.00000 0.00008 0.00009 1.09028 D6 3.07461 0.00015 0.00000 0.00002 0.00002 3.07464 D7 1.06389 -0.00030 -0.00000 0.00000 -0.00000 1.06389 D8 -3.07875 0.00015 0.00000 0.00005 0.00005 -3.07870 D9 -1.09433 0.00015 0.00000 -0.00001 -0.00001 -1.09434 D10 0.12566 0.00148 -0.00000 0.00000 0.00000 0.12566 D11 2.28140 0.00073 -0.00001 -0.00002 -0.00003 2.28137 D12 -2.00576 0.00074 -0.00000 0.00007 0.00006 -2.00570 D13 -2.00580 0.00074 -0.00000 0.00007 0.00006 -2.00574 D14 0.14994 -0.00002 -0.00001 0.00004 0.00003 0.14997 D15 2.14596 -0.00001 -0.00001 0.00013 0.00012 2.14608 D16 2.28137 0.00073 -0.00001 -0.00002 -0.00003 2.28134 D17 -1.84608 -0.00003 -0.00001 -0.00005 -0.00006 -1.84614 D18 0.14994 -0.00002 -0.00001 0.00004 0.00003 0.14997 D19 -3.13479 -0.00030 -0.00000 0.00004 0.00003 -3.13476 D20 -1.04998 -0.00030 -0.00000 0.00004 0.00003 -1.04995 D21 1.06418 -0.00030 -0.00000 -0.00000 -0.00000 1.06418 D22 0.99021 0.00015 0.00000 0.00002 0.00002 0.99023 D23 3.07502 0.00015 0.00000 0.00002 0.00003 3.07504 D24 -1.09400 0.00015 0.00000 -0.00001 -0.00001 -1.09401 D25 -0.99432 0.00015 0.00000 0.00009 0.00009 -0.99424 D26 1.09049 0.00015 0.00000 0.00009 0.00009 1.09057 D27 -3.07853 0.00015 0.00000 0.00005 0.00005 -3.07848 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-3.158540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1081 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9886 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1491 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4199 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3094 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6336 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.874 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.7109 -DE/DX = 0.0006 ! ! A9 A(1,2,14) 108.6283 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 108.7141 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9092 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4056 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8647 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.909 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7134 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.6351 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 107.7148 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.4062 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.111 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9814 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1459 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4235 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3115 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.636 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6299 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -56.9856 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.7136 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.181 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 62.4633 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 176.1624 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.9562 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -176.3995 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -62.7003 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 7.1999 -DE/DX = 0.0015 ! ! D11 D(1,2,3,11) 130.7146 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) -114.9218 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) -114.924 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) 8.5907 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 122.9543 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 130.7126 -DE/DX = 0.0007 ! ! D17 D(14,2,3,11) -105.7726 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 8.5909 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6103 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.1596 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 60.9733 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 56.7348 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 176.1855 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -62.6817 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -56.9704 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 62.4803 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -176.3869 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821860 RMS(Int)= 0.00637488 Iteration 2 RMS(Cart)= 0.00004436 RMS(Int)= 0.00637480 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637480 Iteration 1 RMS(Cart)= 0.00541522 RMS(Int)= 0.00419924 Iteration 2 RMS(Cart)= 0.00356797 RMS(Int)= 0.00464732 Iteration 3 RMS(Cart)= 0.00235067 RMS(Int)= 0.00534232 Iteration 4 RMS(Cart)= 0.00154862 RMS(Int)= 0.00591553 Iteration 5 RMS(Cart)= 0.00102021 RMS(Int)= 0.00632932 Iteration 6 RMS(Cart)= 0.00067210 RMS(Int)= 0.00661453 Iteration 7 RMS(Cart)= 0.00044276 RMS(Int)= 0.00680717 Iteration 8 RMS(Cart)= 0.00029168 RMS(Int)= 0.00693596 Iteration 9 RMS(Cart)= 0.00019215 RMS(Int)= 0.00702158 Iteration 10 RMS(Cart)= 0.00012659 RMS(Int)= 0.00707830 Iteration 11 RMS(Cart)= 0.00008339 RMS(Int)= 0.00711580 Iteration 12 RMS(Cart)= 0.00005494 RMS(Int)= 0.00714056 Iteration 13 RMS(Cart)= 0.00003619 RMS(Int)= 0.00715690 Iteration 14 RMS(Cart)= 0.00002384 RMS(Int)= 0.00716767 Iteration 15 RMS(Cart)= 0.00001571 RMS(Int)= 0.00717478 Iteration 16 RMS(Cart)= 0.00001035 RMS(Int)= 0.00717946 Iteration 17 RMS(Cart)= 0.00000682 RMS(Int)= 0.00718254 Iteration 18 RMS(Cart)= 0.00000449 RMS(Int)= 0.00718457 Iteration 19 RMS(Cart)= 0.00000296 RMS(Int)= 0.00718591 Iteration 20 RMS(Cart)= 0.00000195 RMS(Int)= 0.00718679 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718738 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099435 -0.058840 -0.032210 2 6 0 0.001269 0.036919 1.493837 3 6 0 1.430152 -0.036882 2.110963 4 6 0 2.609942 0.058825 1.137880 5 1 0 3.554055 0.001205 1.685202 6 1 0 2.604842 -0.753545 0.408284 7 1 0 2.611947 1.001039 0.584277 8 1 0 -1.145240 -0.001540 -0.344037 9 1 0 0.434803 0.753665 -0.528931 10 1 0 0.302378 -1.000945 -0.413333 11 1 0 1.544523 0.770280 2.839654 12 1 0 1.515584 -0.963110 2.687318 13 1 0 -0.476888 0.963155 1.826762 14 1 0 -0.607637 -0.770226 1.910169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532361 0.000000 3 C 2.633117 1.558204 0.000000 4 C 2.953587 2.632938 1.532303 0.000000 5 H 4.037461 3.558115 2.166491 1.092808 0.000000 6 H 2.826617 2.929480 2.189205 1.091917 1.761015 7 H 2.975734 2.927878 2.191960 1.092817 1.760475 8 H 1.092807 2.166504 3.558218 4.037464 5.118710 9 H 1.091928 2.189353 2.929969 2.827064 3.898501 10 H 1.092827 2.192060 2.928031 2.975606 3.997694 11 H 3.411399 2.175012 1.093427 2.130099 2.441814 12 H 3.289654 2.172005 1.094250 2.154699 2.467692 13 H 2.154698 1.094252 2.172015 3.289513 4.146551 14 H 2.130064 1.093427 2.175016 3.411241 4.238560 6 7 8 9 10 6 H 0.000000 7 H 1.763403 0.000000 8 H 3.898027 3.997923 0.000000 9 H 2.803413 2.457719 1.760982 0.000000 10 H 2.457154 3.215164 1.760458 1.763394 0.000000 11 H 3.059066 2.505868 4.238681 3.546705 3.906673 12 H 2.534639 3.079396 4.146530 3.802586 3.329765 13 H 3.802132 3.329581 2.467731 2.534632 3.079444 14 H 3.546259 3.906545 2.441585 3.059106 2.505996 11 12 13 14 11 H 0.000000 12 H 1.740312 0.000000 13 H 2.269197 2.901896 0.000000 14 H 2.805155 2.269192 1.740306 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0742189 5.1838396 3.9876178 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1584035326 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.91D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000245 -0.003888 -0.000559 Rot= 1.000000 0.000297 -0.000000 -0.000689 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500372204 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186314 0.001076349 -0.000038976 2 6 0.000049204 -0.000312945 0.000192746 3 6 -0.000171268 0.000313132 0.000089997 4 6 -0.000098298 -0.001076711 -0.000163796 5 1 0.000000794 -0.000014897 -0.000013770 6 1 0.000314749 0.000057091 -0.000263956 7 1 -0.000382837 0.000033126 0.000237135 8 1 0.000007046 0.000015267 -0.000006439 9 1 -0.000026356 -0.000057004 -0.000409452 10 1 0.000087238 -0.000032224 0.000442498 11 1 -0.001597159 -0.000421613 0.001214026 12 1 0.001555441 -0.000261375 -0.001274714 13 1 -0.000137987 0.000260251 -0.002003414 14 1 0.000213119 0.000421553 0.001998115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003414 RMS 0.000690883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440596 RMS 0.000588842 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00377 0.00379 0.01056 0.03133 0.04255 Eigenvalues --- 0.04735 0.05325 0.05335 0.05574 0.05604 Eigenvalues --- 0.09064 0.09091 0.10708 0.12719 0.15210 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16281 Eigenvalues --- 0.21956 0.25325 0.28934 0.29492 0.30845 Eigenvalues --- 0.33963 0.34121 0.34121 0.34320 0.34388 Eigenvalues --- 0.34388 0.34495 0.34508 0.34719 0.35179 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.99558305D-04 EMin= 3.76546366D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01967276 RMS(Int)= 0.00034402 Iteration 2 RMS(Cart)= 0.00039094 RMS(Int)= 0.00010148 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010148 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89574 -0.00006 0.00000 -0.00133 -0.00133 2.89441 R2 2.06511 -0.00000 0.00000 0.00013 0.00013 2.06524 R3 2.06345 0.00013 0.00000 -0.00078 -0.00078 2.06266 R4 2.06514 -0.00009 0.00000 0.00075 0.00075 2.06590 R5 2.94458 -0.00035 0.00000 -0.00225 -0.00225 2.94233 R6 2.06784 -0.00033 0.00000 0.00133 0.00133 2.06916 R7 2.06628 0.00033 0.00000 -0.00059 -0.00059 2.06569 R8 2.89563 -0.00006 0.00000 -0.00133 -0.00133 2.89430 R9 2.06628 0.00033 0.00000 -0.00059 -0.00059 2.06568 R10 2.06783 -0.00033 0.00000 0.00133 0.00133 2.06916 R11 2.06511 -0.00000 0.00000 0.00013 0.00013 2.06524 R12 2.06342 0.00013 0.00000 -0.00080 -0.00080 2.06262 R13 2.06512 -0.00009 0.00000 0.00076 0.00076 2.06589 A1 1.92174 0.00003 0.00000 0.00063 0.00063 1.92237 A2 1.95452 0.00070 0.00000 -0.00124 -0.00124 1.95328 A3 1.95738 -0.00077 0.00000 0.00000 0.00000 1.95738 A4 1.87486 -0.00023 0.00000 0.00038 0.00038 1.87524 A5 1.87293 0.00025 0.00000 0.00011 0.00011 1.87304 A6 1.87857 0.00001 0.00000 0.00017 0.00017 1.87874 A7 2.03949 -0.00043 0.00000 -0.00221 -0.00241 2.03708 A8 1.90411 -0.00117 0.00000 -0.02771 -0.02770 1.87641 A9 1.87178 0.00144 0.00000 0.02924 0.02928 1.90106 A10 1.89684 0.00126 0.00000 0.00108 0.00082 1.89766 A11 1.90170 -0.00102 0.00000 0.00046 0.00027 1.90197 A12 1.83968 -0.00006 0.00000 -0.00035 -0.00011 1.83957 A13 2.03933 -0.00042 0.00000 -0.00217 -0.00238 2.03695 A14 1.90170 -0.00102 0.00000 0.00043 0.00024 1.90194 A15 1.89683 0.00125 0.00000 0.00109 0.00082 1.89765 A16 1.87190 0.00144 0.00000 0.02922 0.02926 1.90115 A17 1.90418 -0.00117 0.00000 -0.02770 -0.02769 1.87649 A18 1.83969 -0.00006 0.00000 -0.00035 -0.00011 1.83958 A19 1.92179 0.00003 0.00000 0.00061 0.00061 1.92240 A20 1.95439 0.00070 0.00000 -0.00125 -0.00125 1.95314 A21 1.95732 -0.00077 0.00000 -0.00000 -0.00000 1.95731 A22 1.87492 -0.00023 0.00000 0.00040 0.00040 1.87532 A23 1.87297 0.00025 0.00000 0.00011 0.00011 1.87308 A24 1.87861 0.00001 0.00000 0.00019 0.00019 1.87880 D1 3.13555 -0.00041 0.00000 0.01518 0.01516 -3.13248 D2 -0.98820 -0.00002 0.00000 -0.00829 -0.00814 -0.99634 D3 0.99611 0.00007 0.00000 -0.00726 -0.00739 0.98872 D4 -1.06287 -0.00022 0.00000 0.01528 0.01526 -1.04761 D5 1.09657 0.00018 0.00000 -0.00819 -0.00804 1.08853 D6 3.08088 0.00027 0.00000 -0.00716 -0.00729 3.07359 D7 1.05135 -0.00025 0.00000 0.01461 0.01459 1.06594 D8 -3.07240 0.00015 0.00000 -0.00886 -0.00871 -3.08111 D9 -1.08808 0.00024 0.00000 -0.00783 -0.00796 -1.09605 D10 0.18849 -0.00051 0.00000 0.00000 -0.00000 0.18849 D11 2.31239 0.00028 0.00000 0.03765 0.03763 2.35002 D12 -1.97462 0.00034 0.00000 0.03804 0.03807 -1.93655 D13 -1.97466 0.00034 0.00000 0.03808 0.03811 -1.93655 D14 0.14924 0.00113 0.00000 0.07574 0.07574 0.22498 D15 2.14542 0.00118 0.00000 0.07613 0.07617 2.22159 D16 2.31236 0.00028 0.00000 0.03768 0.03766 2.35001 D17 -1.84693 0.00107 0.00000 0.07533 0.07529 -1.77165 D18 0.14924 0.00113 0.00000 0.07572 0.07572 0.22497 D19 3.13589 -0.00041 0.00000 0.01527 0.01525 -3.13205 D20 -1.06250 -0.00022 0.00000 0.01538 0.01536 -1.04714 D21 1.05165 -0.00025 0.00000 0.01472 0.01470 1.06635 D22 0.99648 0.00007 0.00000 -0.00714 -0.00727 0.98921 D23 3.08128 0.00027 0.00000 -0.00704 -0.00717 3.07412 D24 -1.08776 0.00024 0.00000 -0.00769 -0.00782 -1.09558 D25 -0.98794 -0.00002 0.00000 -0.00816 -0.00801 -0.99595 D26 1.09686 0.00018 0.00000 -0.00805 -0.00790 1.08896 D27 -3.07218 0.00015 0.00000 -0.00871 -0.00856 -3.08074 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.061266 0.001800 NO RMS Displacement 0.019712 0.001200 NO Predicted change in Energy=-2.586937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095482 -0.066198 -0.030068 2 6 0 0.001092 0.033159 1.495309 3 6 0 1.429200 -0.033125 2.112080 4 6 0 2.605679 0.066170 1.136462 5 1 0 3.551697 -0.001526 1.679462 6 1 0 2.592848 -0.739073 0.399729 7 1 0 2.610305 1.013888 0.591538 8 1 0 -1.139451 0.001085 -0.346269 9 1 0 0.449180 0.739240 -0.526068 10 1 0 0.298318 -1.013758 -0.407152 11 1 0 1.527174 0.751591 2.866745 12 1 0 1.532798 -0.976424 2.658319 13 1 0 -0.467563 0.976486 1.794342 14 1 0 -0.615499 -0.751515 1.941406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531657 0.000000 3 C 2.629553 1.557014 0.000000 4 C 2.945266 2.629399 1.531598 0.000000 5 H 4.028473 3.555547 2.166367 1.092877 0.000000 6 H 2.804391 2.917849 2.187370 1.091493 1.760989 7 H 2.978970 2.930294 2.191641 1.093221 1.760927 8 H 1.092877 2.166397 3.555646 4.028489 5.109839 9 H 1.091515 2.187533 2.918358 2.804910 3.877978 10 H 1.093225 2.191743 2.930370 2.978743 3.995379 11 H 3.419549 2.173915 1.093113 2.151012 2.464857 12 H 3.272191 2.172090 1.094954 2.134040 2.446332 13 H 2.134035 1.094954 2.172092 3.272049 4.138134 14 H 2.150997 1.093115 2.173939 3.419435 4.242242 6 7 8 9 10 6 H 0.000000 7 H 1.763509 0.000000 8 H 3.877422 3.995737 0.000000 9 H 2.763661 2.448456 1.760951 0.000000 10 H 2.447730 3.233267 1.760906 1.763492 0.000000 11 H 3.073094 2.533483 4.242358 3.559973 3.917263 12 H 2.506247 3.064954 4.138113 3.775984 3.304913 13 H 3.775475 3.304755 2.446437 2.506194 3.065000 14 H 3.559553 3.917218 2.464627 3.073162 2.533685 11 12 13 14 11 H 0.000000 12 H 1.740549 0.000000 13 H 2.275874 2.926049 0.000000 14 H 2.776081 2.275902 1.740546 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0617264 5.2065914 3.9999490 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2582110624 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.88D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000397 -0.005712 0.000926 Rot= 0.999999 0.000437 -0.000001 -0.001011 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500613074 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384176 -0.002632463 -0.000030837 2 6 0.000245431 0.004886996 0.000087182 3 6 -0.000232744 -0.004884668 -0.000114250 4 6 0.000285012 0.002637981 0.000256720 5 1 -0.000033738 0.000045492 -0.000036007 6 1 0.000030687 -0.000082984 -0.000104627 7 1 0.000060439 -0.000105016 0.000034261 8 1 0.000046620 -0.000045505 0.000004963 9 1 0.000050456 0.000079463 -0.000089327 10 1 -0.000068147 0.000101821 -0.000018612 11 1 0.000017400 0.000132297 0.000059825 12 1 -0.000152816 0.000179456 -0.000115087 13 1 0.000187505 -0.000180054 0.000035126 14 1 -0.000051930 -0.000132817 0.000030670 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886996 RMS 0.001218099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206450 RMS 0.000487401 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-04 DEPred=-2.59D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.8358D-01 5.5366D-01 Trust test= 9.31D-01 RLast= 1.85D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.00379 0.01123 0.03144 0.04256 Eigenvalues --- 0.04738 0.05331 0.05341 0.05572 0.05597 Eigenvalues --- 0.09043 0.09077 0.10760 0.12705 0.15256 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16285 Eigenvalues --- 0.21954 0.25518 0.28936 0.29492 0.31044 Eigenvalues --- 0.33949 0.34121 0.34121 0.34255 0.34388 Eigenvalues --- 0.34388 0.34490 0.34508 0.34679 0.35199 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.18244748D-06 EMin= 3.76404924D-03 Quartic linear search produced a step of -0.03677. Iteration 1 RMS(Cart)= 0.00229774 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89441 0.00032 0.00005 0.00092 0.00097 2.89538 R2 2.06524 -0.00005 -0.00000 -0.00017 -0.00017 2.06507 R3 2.06266 0.00013 0.00003 0.00042 0.00044 2.06311 R4 2.06590 -0.00011 -0.00003 -0.00027 -0.00030 2.06560 R5 2.94233 0.00006 0.00008 0.00019 0.00027 2.94260 R6 2.06916 -0.00023 -0.00005 -0.00067 -0.00072 2.06844 R7 2.06569 0.00014 0.00002 0.00037 0.00039 2.06607 R8 2.89430 0.00033 0.00005 0.00093 0.00098 2.89528 R9 2.06568 0.00014 0.00002 0.00037 0.00039 2.06608 R10 2.06916 -0.00023 -0.00005 -0.00068 -0.00073 2.06844 R11 2.06524 -0.00005 -0.00000 -0.00017 -0.00017 2.06507 R12 2.06262 0.00013 0.00003 0.00043 0.00046 2.06308 R13 2.06589 -0.00011 -0.00003 -0.00028 -0.00031 2.06558 A1 1.92237 -0.00001 -0.00002 -0.00015 -0.00017 1.92220 A2 1.95328 0.00004 0.00005 0.00041 0.00045 1.95373 A3 1.95738 0.00007 -0.00000 0.00023 0.00023 1.95761 A4 1.87524 -0.00001 -0.00001 0.00011 0.00009 1.87533 A5 1.87304 -0.00005 -0.00000 -0.00040 -0.00040 1.87264 A6 1.87874 -0.00005 -0.00001 -0.00023 -0.00024 1.87850 A7 2.03708 0.00040 0.00009 0.00131 0.00141 2.03849 A8 1.87641 0.00081 0.00102 -0.00019 0.00083 1.87724 A9 1.90106 -0.00098 -0.00108 0.00021 -0.00087 1.90019 A10 1.89766 -0.00023 -0.00003 -0.00097 -0.00099 1.89667 A11 1.90197 -0.00008 -0.00001 -0.00077 -0.00078 1.90119 A12 1.83957 0.00007 0.00000 0.00034 0.00034 1.83991 A13 2.03695 0.00040 0.00009 0.00131 0.00140 2.03835 A14 1.90194 -0.00008 -0.00001 -0.00075 -0.00075 1.90119 A15 1.89765 -0.00023 -0.00003 -0.00099 -0.00102 1.89664 A16 1.90115 -0.00098 -0.00108 0.00022 -0.00086 1.90030 A17 1.87649 0.00081 0.00102 -0.00021 0.00081 1.87730 A18 1.83958 0.00007 0.00000 0.00035 0.00034 1.83992 A19 1.92240 -0.00000 -0.00002 -0.00014 -0.00016 1.92224 A20 1.95314 0.00004 0.00005 0.00042 0.00046 1.95361 A21 1.95731 0.00007 0.00000 0.00024 0.00024 1.95755 A22 1.87532 -0.00002 -0.00001 0.00009 0.00008 1.87540 A23 1.87308 -0.00006 -0.00000 -0.00040 -0.00041 1.87267 A24 1.87880 -0.00005 -0.00001 -0.00024 -0.00025 1.87855 D1 -3.13248 -0.00043 -0.00056 -0.00142 -0.00197 -3.13445 D2 -0.99634 0.00019 0.00030 -0.00194 -0.00164 -0.99799 D3 0.98872 0.00020 0.00027 -0.00153 -0.00125 0.98747 D4 -1.04761 -0.00043 -0.00056 -0.00112 -0.00168 -1.04929 D5 1.08853 0.00019 0.00030 -0.00164 -0.00135 1.08718 D6 3.07359 0.00021 0.00027 -0.00123 -0.00096 3.07263 D7 1.06594 -0.00041 -0.00054 -0.00096 -0.00150 1.06444 D8 -3.08111 0.00021 0.00032 -0.00149 -0.00117 -3.08228 D9 -1.09605 0.00022 0.00029 -0.00108 -0.00078 -1.09683 D10 0.18849 0.00221 0.00000 0.00000 0.00000 0.18849 D11 2.35002 0.00112 -0.00138 0.00065 -0.00073 2.34929 D12 -1.93655 0.00103 -0.00140 0.00014 -0.00126 -1.93781 D13 -1.93655 0.00103 -0.00140 0.00010 -0.00130 -1.93785 D14 0.22498 -0.00006 -0.00278 0.00075 -0.00203 0.22295 D15 2.22159 -0.00014 -0.00280 0.00024 -0.00256 2.21903 D16 2.35001 0.00112 -0.00138 0.00062 -0.00077 2.34925 D17 -1.77165 0.00003 -0.00277 0.00127 -0.00150 -1.77314 D18 0.22497 -0.00006 -0.00278 0.00076 -0.00203 0.22294 D19 -3.13205 -0.00043 -0.00056 -0.00145 -0.00201 -3.13406 D20 -1.04714 -0.00043 -0.00056 -0.00115 -0.00172 -1.04886 D21 1.06635 -0.00041 -0.00054 -0.00100 -0.00154 1.06481 D22 0.98921 0.00020 0.00027 -0.00161 -0.00133 0.98787 D23 3.07412 0.00021 0.00026 -0.00131 -0.00104 3.07308 D24 -1.09558 0.00022 0.00029 -0.00116 -0.00086 -1.09645 D25 -0.99595 0.00018 0.00029 -0.00201 -0.00172 -0.99767 D26 1.08896 0.00019 0.00029 -0.00172 -0.00143 1.08753 D27 -3.08074 0.00021 0.00031 -0.00156 -0.00125 -3.08199 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.007875 0.001800 NO RMS Displacement 0.002298 0.001200 NO Predicted change in Energy=-1.956451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097546 -0.065718 -0.030929 2 6 0 0.001221 0.033346 1.494842 3 6 0 1.429447 -0.033297 2.111667 4 6 0 2.607721 0.065697 1.137372 5 1 0 3.552802 -0.000345 1.682023 6 1 0 2.597016 -0.740458 0.401242 7 1 0 2.612786 1.012604 0.591372 8 1 0 -1.142070 -0.000055 -0.345315 9 1 0 0.445255 0.740602 -0.528051 10 1 0 0.296704 -1.012494 -0.409053 11 1 0 1.527082 0.752195 2.865867 12 1 0 1.531326 -0.976030 2.658439 13 1 0 -0.466681 0.976084 1.795506 14 1 0 -0.614769 -0.752133 1.940853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532170 0.000000 3 C 2.631249 1.557158 0.000000 4 C 2.949689 2.631097 1.532116 0.000000 5 H 4.032805 3.556669 2.166637 1.092786 0.000000 6 H 2.811175 2.921110 2.188343 1.091736 1.761162 7 H 2.982605 2.931804 2.192145 1.093058 1.760459 8 H 1.092786 2.166658 3.556763 4.032818 5.113894 9 H 1.091749 2.188487 2.921586 2.811654 3.884621 10 H 1.093067 2.192238 2.931887 2.982403 3.999902 11 H 3.420500 2.173639 1.093320 2.150989 2.464009 12 H 3.273314 2.171179 1.094570 2.134822 2.447797 13 H 2.134824 1.094571 2.171200 3.273208 4.137938 14 H 2.150956 1.093320 2.173642 3.420362 4.242738 6 7 8 9 10 6 H 0.000000 7 H 1.763413 0.000000 8 H 3.884109 4.000225 0.000000 9 H 2.772580 2.454645 1.761126 0.000000 10 H 2.453980 3.235137 1.760445 1.763399 0.000000 11 H 3.073621 2.533751 4.242869 3.562185 3.918298 12 H 2.507214 3.065450 4.137887 3.778901 3.306830 13 H 3.778455 3.306718 2.447878 2.507189 3.065498 14 H 3.561756 3.918228 2.463784 3.073662 2.533896 11 12 13 14 11 H 0.000000 12 H 1.740634 0.000000 13 H 2.273959 2.923599 0.000000 14 H 2.776001 2.273936 1.740629 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0664969 5.1956940 3.9939650 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2107782780 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000099 0.000406 -0.000231 Rot= 1.000000 -0.000030 0.000000 0.000071 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500614954 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176979 -0.002403775 0.000156925 2 6 0.000316750 0.004542536 -0.000094253 3 6 -0.000146411 -0.004542943 -0.000295314 4 6 0.000006534 0.002405627 0.000234599 5 1 0.000002082 -0.000001743 0.000003468 6 1 -0.000008894 -0.000004997 0.000005136 7 1 -0.000006036 -0.000003630 -0.000001860 8 1 -0.000006406 0.000001686 0.000005026 9 1 -0.000000534 0.000004458 0.000010845 10 1 0.000002654 0.000003395 0.000004722 11 1 0.000014435 0.000010617 0.000005255 12 1 0.000007367 0.000012060 -0.000016649 13 1 0.000007984 -0.000012304 -0.000014484 14 1 -0.000012547 -0.000010986 -0.000003416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542943 RMS 0.001125135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119028 RMS 0.000453605 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 4 out of 101 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= -1.88D-06 DEPred=-1.96D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 8.61D-03 DXNew= 9.3113D-01 2.5835D-02 Trust test= 9.61D-01 RLast= 8.61D-03 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00369 0.00379 0.01125 0.03139 0.04254 Eigenvalues --- 0.04737 0.05329 0.05338 0.05572 0.05615 Eigenvalues --- 0.09056 0.09278 0.10776 0.12713 0.15187 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16384 Eigenvalues --- 0.21956 0.25737 0.28720 0.29492 0.32234 Eigenvalues --- 0.33518 0.34071 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34508 0.34521 0.34647 0.35339 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.68708923D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10644 -0.10644 Iteration 1 RMS(Cart)= 0.00025424 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89538 -0.00001 0.00010 -0.00010 -0.00000 2.89538 R2 2.06507 0.00000 -0.00002 0.00003 0.00001 2.06508 R3 2.06311 -0.00000 0.00005 -0.00005 -0.00000 2.06310 R4 2.06560 -0.00000 -0.00003 0.00002 -0.00001 2.06558 R5 2.94260 -0.00006 0.00003 -0.00021 -0.00019 2.94242 R6 2.06844 -0.00002 -0.00008 0.00002 -0.00006 2.06838 R7 2.06607 0.00001 0.00004 0.00000 0.00004 2.06612 R8 2.89528 -0.00001 0.00010 -0.00011 -0.00000 2.89528 R9 2.06608 0.00001 0.00004 0.00000 0.00004 2.06612 R10 2.06844 -0.00002 -0.00008 0.00002 -0.00006 2.06838 R11 2.06507 0.00000 -0.00002 0.00003 0.00001 2.06508 R12 2.06308 -0.00000 0.00005 -0.00005 -0.00000 2.06308 R13 2.06558 -0.00000 -0.00003 0.00002 -0.00001 2.06557 A1 1.92220 -0.00000 -0.00002 0.00001 -0.00000 1.92220 A2 1.95373 -0.00001 0.00005 -0.00016 -0.00011 1.95362 A3 1.95761 -0.00000 0.00002 -0.00000 0.00002 1.95763 A4 1.87533 0.00001 0.00001 0.00001 0.00002 1.87535 A5 1.87264 0.00001 -0.00004 0.00008 0.00004 1.87268 A6 1.87850 0.00001 -0.00003 0.00006 0.00004 1.87854 A7 2.03849 -0.00002 0.00015 -0.00024 -0.00009 2.03839 A8 1.87724 0.00082 0.00009 -0.00015 -0.00006 1.87718 A9 1.90019 -0.00081 -0.00009 0.00005 -0.00005 1.90014 A10 1.89667 -0.00001 -0.00011 0.00018 0.00008 1.89674 A11 1.90119 0.00004 -0.00008 0.00019 0.00011 1.90130 A12 1.83991 -0.00001 0.00004 -0.00001 0.00002 1.83993 A13 2.03835 -0.00002 0.00015 -0.00024 -0.00009 2.03826 A14 1.90119 0.00005 -0.00008 0.00019 0.00011 1.90130 A15 1.89664 -0.00001 -0.00011 0.00018 0.00007 1.89671 A16 1.90030 -0.00081 -0.00009 0.00004 -0.00005 1.90025 A17 1.87730 0.00082 0.00009 -0.00014 -0.00006 1.87724 A18 1.83992 -0.00001 0.00004 -0.00001 0.00002 1.83994 A19 1.92224 -0.00000 -0.00002 0.00002 0.00000 1.92224 A20 1.95361 -0.00002 0.00005 -0.00017 -0.00012 1.95349 A21 1.95755 -0.00000 0.00003 0.00000 0.00003 1.95758 A22 1.87540 0.00001 0.00001 0.00001 0.00002 1.87542 A23 1.87267 0.00001 -0.00004 0.00009 0.00004 1.87271 A24 1.87855 0.00001 -0.00003 0.00006 0.00004 1.87859 D1 -3.13445 -0.00042 -0.00021 -0.00009 -0.00030 -3.13475 D2 -0.99799 0.00021 -0.00018 -0.00014 -0.00031 -0.99830 D3 0.98747 0.00022 -0.00013 -0.00021 -0.00034 0.98712 D4 -1.04929 -0.00042 -0.00018 -0.00017 -0.00035 -1.04964 D5 1.08718 0.00021 -0.00014 -0.00022 -0.00036 1.08681 D6 3.07263 0.00021 -0.00010 -0.00029 -0.00039 3.07224 D7 1.06444 -0.00043 -0.00016 -0.00021 -0.00037 1.06408 D8 -3.08228 0.00020 -0.00012 -0.00025 -0.00038 -3.08266 D9 -1.09683 0.00021 -0.00008 -0.00032 -0.00041 -1.09723 D10 0.18849 0.00212 0.00000 0.00000 0.00000 0.18849 D11 2.34929 0.00104 -0.00008 0.00003 -0.00004 2.34925 D12 -1.93781 0.00105 -0.00013 0.00022 0.00008 -1.93773 D13 -1.93785 0.00105 -0.00014 0.00023 0.00009 -1.93776 D14 0.22295 -0.00002 -0.00022 0.00026 0.00004 0.22299 D15 2.21903 -0.00001 -0.00027 0.00044 0.00017 2.21920 D16 2.34925 0.00104 -0.00008 0.00004 -0.00004 2.34921 D17 -1.77314 -0.00004 -0.00016 0.00008 -0.00008 -1.77322 D18 0.22294 -0.00002 -0.00022 0.00026 0.00004 0.22298 D19 -3.13406 -0.00042 -0.00021 -0.00011 -0.00033 -3.13439 D20 -1.04886 -0.00042 -0.00018 -0.00020 -0.00038 -1.04924 D21 1.06481 -0.00043 -0.00016 -0.00024 -0.00040 1.06441 D22 0.98787 0.00022 -0.00014 -0.00022 -0.00036 0.98751 D23 3.07308 0.00021 -0.00011 -0.00031 -0.00042 3.07266 D24 -1.09645 0.00021 -0.00009 -0.00034 -0.00044 -1.09688 D25 -0.99767 0.00021 -0.00018 -0.00016 -0.00034 -0.99801 D26 1.08753 0.00020 -0.00015 -0.00024 -0.00039 1.08713 D27 -3.08199 0.00020 -0.00013 -0.00028 -0.00041 -3.08240 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-3.463576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5572 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1342 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9403 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1627 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4485 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2942 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7966 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.558 -DE/DX = 0.0008 ! ! A9 A(1,2,14) 108.8728 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 108.6709 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9304 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.419 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7891 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9301 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6694 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.879 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 107.5614 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.4195 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1363 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9334 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1595 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4526 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.296 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6329 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5908 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -57.1804 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 56.5777 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.1197 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 62.2907 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 176.0488 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 60.988 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -176.6016 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -62.8435 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 10.7998 -DE/DX = 0.0021 ! ! D11 D(1,2,3,11) 134.6044 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) -111.0285 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) -111.0306 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 12.774 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 127.141 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 134.6019 -DE/DX = 0.001 ! ! D17 D(14,2,3,11) -101.5935 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 12.7736 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5682 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.0951 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 61.009 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 56.6011 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 176.0742 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -62.8217 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -57.1624 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 62.3108 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -176.5852 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824518 RMS(Int)= 0.00637511 Iteration 2 RMS(Cart)= 0.00004427 RMS(Int)= 0.00637504 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637504 Iteration 1 RMS(Cart)= 0.00543347 RMS(Int)= 0.00419950 Iteration 2 RMS(Cart)= 0.00358038 RMS(Int)= 0.00464758 Iteration 3 RMS(Cart)= 0.00235902 RMS(Int)= 0.00534263 Iteration 4 RMS(Cart)= 0.00155421 RMS(Int)= 0.00591591 Iteration 5 RMS(Cart)= 0.00102394 RMS(Int)= 0.00632975 Iteration 6 RMS(Cart)= 0.00067457 RMS(Int)= 0.00661501 Iteration 7 RMS(Cart)= 0.00044441 RMS(Int)= 0.00680769 Iteration 8 RMS(Cart)= 0.00029277 RMS(Int)= 0.00693651 Iteration 9 RMS(Cart)= 0.00019287 RMS(Int)= 0.00702214 Iteration 10 RMS(Cart)= 0.00012706 RMS(Int)= 0.00707888 Iteration 11 RMS(Cart)= 0.00008371 RMS(Int)= 0.00711639 Iteration 12 RMS(Cart)= 0.00005515 RMS(Int)= 0.00714116 Iteration 13 RMS(Cart)= 0.00003633 RMS(Int)= 0.00715750 Iteration 14 RMS(Cart)= 0.00002393 RMS(Int)= 0.00716828 Iteration 15 RMS(Cart)= 0.00001577 RMS(Int)= 0.00717538 Iteration 16 RMS(Cart)= 0.00001039 RMS(Int)= 0.00718006 Iteration 17 RMS(Cart)= 0.00000684 RMS(Int)= 0.00718315 Iteration 18 RMS(Cart)= 0.00000451 RMS(Int)= 0.00718518 Iteration 19 RMS(Cart)= 0.00000297 RMS(Int)= 0.00718652 Iteration 20 RMS(Cart)= 0.00000196 RMS(Int)= 0.00718740 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.00718799 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101178 -0.080107 -0.030905 2 6 0 0.003197 0.048253 1.492332 3 6 0 1.429919 -0.048212 2.108510 4 6 0 2.610194 0.080091 1.140034 5 1 0 3.554183 0.002438 1.685070 6 1 0 2.603602 -0.706393 0.382827 7 1 0 2.613665 1.041143 0.619263 8 1 0 -1.145239 -0.002799 -0.344223 9 1 0 0.454170 0.706529 -0.545476 10 1 0 0.275773 -1.041046 -0.390573 11 1 0 1.542416 0.729673 2.868553 12 1 0 1.514397 -0.996751 2.648131 13 1 0 -0.447570 0.996798 1.800760 14 1 0 -0.627237 -0.729618 1.931532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532195 0.000000 3 C 2.631040 1.557086 0.000000 4 C 2.957752 2.630886 1.532141 0.000000 5 H 4.038941 3.556508 2.166648 1.092799 0.000000 6 H 2.806998 2.926191 2.188313 1.091771 1.761216 7 H 3.008370 2.926196 2.192215 1.093086 1.760519 8 H 1.092798 2.166667 3.556599 4.038956 5.118850 9 H 1.091784 2.188462 2.926664 2.807456 3.883447 10 H 1.093094 2.192305 2.926293 3.008194 4.018100 11 H 3.429869 2.174284 1.093355 2.133046 2.444732 12 H 3.259993 2.170629 1.094556 2.152839 2.467102 13 H 2.152838 1.094557 2.170650 3.259882 4.125066 14 H 2.133017 1.093356 2.174287 3.429731 4.252167 6 7 8 9 10 6 H 0.000000 7 H 1.763487 0.000000 8 H 3.882969 4.018393 0.000000 9 H 2.734621 2.476288 1.761181 0.000000 10 H 2.475667 3.289532 1.760505 1.763473 0.000000 11 H 3.060594 2.510756 4.252285 3.583351 3.919405 12 H 2.530272 3.078589 4.125019 3.771521 3.281749 13 H 3.771080 3.281626 2.467162 2.530260 3.078632 14 H 3.582924 3.919323 2.444514 3.060642 2.510893 11 12 13 14 11 H 0.000000 12 H 1.740664 0.000000 13 H 2.274111 2.922600 0.000000 14 H 2.777576 2.274087 1.740658 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0975286 5.1752128 3.9909949 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1759580582 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000361 -0.003806 -0.000828 Rot= 1.000000 0.000290 0.000000 -0.000675 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500818894 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188826 0.000373815 0.000015766 2 6 0.000169509 0.001018494 0.000244687 3 6 -0.000291126 -0.001018386 0.000037128 4 6 -0.000141554 -0.000373881 -0.000126099 5 1 -0.000000237 -0.000016910 -0.000014390 6 1 0.000309318 0.000048223 -0.000267848 7 1 -0.000403396 0.000026442 0.000225960 8 1 0.000008104 0.000017122 -0.000005740 9 1 -0.000018662 -0.000048689 -0.000406017 10 1 0.000107918 -0.000025693 0.000450190 11 1 -0.001594737 -0.000448793 0.001179635 12 1 0.001552101 -0.000216624 -0.001292935 13 1 -0.000122278 0.000215765 -0.002013556 14 1 0.000236214 0.000449115 0.001973219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013556 RMS 0.000688321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297648 RMS 0.000587178 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00379 0.01125 0.03141 0.04252 Eigenvalues --- 0.04736 0.05329 0.05338 0.05572 0.05615 Eigenvalues --- 0.09054 0.09246 0.10778 0.12710 0.15190 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16384 Eigenvalues --- 0.21955 0.25699 0.28721 0.29492 0.32229 Eigenvalues --- 0.33513 0.34071 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34508 0.34522 0.34645 0.35333 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.64689882D-04 EMin= 3.69141772D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01782804 RMS(Int)= 0.00029381 Iteration 2 RMS(Cart)= 0.00033094 RMS(Int)= 0.00008665 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008665 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89543 -0.00010 0.00000 -0.00038 -0.00038 2.89505 R2 2.06509 -0.00001 0.00000 -0.00008 -0.00008 2.06501 R3 2.06317 0.00015 0.00000 -0.00029 -0.00029 2.06289 R4 2.06565 -0.00009 0.00000 0.00047 0.00047 2.06612 R5 2.94247 -0.00050 0.00000 -0.00170 -0.00170 2.94077 R6 2.06841 -0.00033 0.00000 0.00069 0.00069 2.06910 R7 2.06614 0.00034 0.00000 -0.00028 -0.00028 2.06586 R8 2.89533 -0.00010 0.00000 -0.00037 -0.00037 2.89496 R9 2.06614 0.00034 0.00000 -0.00028 -0.00028 2.06586 R10 2.06841 -0.00033 0.00000 0.00069 0.00069 2.06910 R11 2.06509 -0.00001 0.00000 -0.00008 -0.00008 2.06501 R12 2.06315 0.00015 0.00000 -0.00029 -0.00029 2.06286 R13 2.06563 -0.00009 0.00000 0.00048 0.00048 2.06611 A1 1.92217 0.00004 0.00000 0.00058 0.00058 1.92275 A2 1.95362 0.00069 0.00000 -0.00034 -0.00034 1.95329 A3 1.95764 -0.00079 0.00000 -0.00010 -0.00010 1.95754 A4 1.87536 -0.00022 0.00000 0.00032 0.00032 1.87568 A5 1.87268 0.00026 0.00000 -0.00033 -0.00033 1.87235 A6 1.87854 0.00002 0.00000 -0.00012 -0.00012 1.87842 A7 2.03828 -0.00059 0.00000 -0.00125 -0.00143 2.03685 A8 1.90147 -0.00089 0.00000 -0.02547 -0.02546 1.87601 A9 1.87598 0.00126 0.00000 0.02767 0.02771 1.90369 A10 1.89603 0.00130 0.00000 0.00026 0.00005 1.89607 A11 1.90212 -0.00097 0.00000 -0.00108 -0.00125 1.90086 A12 1.83993 -0.00008 0.00000 0.00023 0.00044 1.84036 A13 2.03814 -0.00059 0.00000 -0.00121 -0.00139 2.03676 A14 1.90211 -0.00097 0.00000 -0.00109 -0.00127 1.90085 A15 1.89600 0.00130 0.00000 0.00026 0.00005 1.89605 A16 1.87608 0.00126 0.00000 0.02767 0.02770 1.90379 A17 1.90154 -0.00089 0.00000 -0.02549 -0.02548 1.87606 A18 1.83994 -0.00007 0.00000 0.00022 0.00043 1.84037 A19 1.92221 0.00004 0.00000 0.00055 0.00055 1.92276 A20 1.95350 0.00069 0.00000 -0.00030 -0.00030 1.95320 A21 1.95759 -0.00079 0.00000 -0.00012 -0.00012 1.95747 A22 1.87543 -0.00022 0.00000 0.00032 0.00032 1.87575 A23 1.87271 0.00026 0.00000 -0.00034 -0.00034 1.87237 A24 1.87859 0.00002 0.00000 -0.00012 -0.00012 1.87847 D1 3.13591 -0.00053 0.00000 0.01236 0.01235 -3.13493 D2 -0.99206 0.00003 0.00000 -0.00942 -0.00930 -1.00135 D3 0.99341 0.00015 0.00000 -0.00756 -0.00767 0.98574 D4 -1.06217 -0.00034 0.00000 0.01293 0.01292 -1.04925 D5 1.09306 0.00022 0.00000 -0.00885 -0.00873 1.08433 D6 3.07852 0.00034 0.00000 -0.00699 -0.00710 3.07141 D7 1.05156 -0.00038 0.00000 0.01246 0.01245 1.06401 D8 -3.07640 0.00018 0.00000 -0.00933 -0.00920 -3.08560 D9 -1.09094 0.00030 0.00000 -0.00746 -0.00758 -1.09852 D10 0.25132 0.00009 0.00000 0.00000 0.00001 0.25133 D11 2.38028 0.00056 0.00000 0.03509 0.03507 2.41534 D12 -1.90666 0.00065 0.00000 0.03492 0.03494 -1.87172 D13 -1.90669 0.00065 0.00000 0.03492 0.03494 -1.87175 D14 0.22226 0.00112 0.00000 0.07001 0.07001 0.29227 D15 2.21851 0.00121 0.00000 0.06984 0.06988 2.28839 D16 2.38024 0.00056 0.00000 0.03508 0.03506 2.41530 D17 -1.77399 0.00102 0.00000 0.07017 0.07012 -1.70387 D18 0.22226 0.00112 0.00000 0.06999 0.06999 0.29225 D19 3.13628 -0.00053 0.00000 0.01235 0.01234 -3.13457 D20 -1.06177 -0.00034 0.00000 0.01293 0.01292 -1.04885 D21 1.05189 -0.00038 0.00000 0.01248 0.01247 1.06436 D22 0.99379 0.00015 0.00000 -0.00757 -0.00769 0.98610 D23 3.07893 0.00034 0.00000 -0.00699 -0.00711 3.07183 D24 -1.09059 0.00030 0.00000 -0.00744 -0.00756 -1.09815 D25 -0.99177 0.00003 0.00000 -0.00942 -0.00929 -1.00106 D26 1.09337 0.00022 0.00000 -0.00884 -0.00871 1.08466 D27 -3.07615 0.00018 0.00000 -0.00929 -0.00916 -3.08531 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.056410 0.001800 NO RMS Displacement 0.017857 0.001200 NO Predicted change in Energy=-2.390209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098822 -0.086390 -0.029317 2 6 0 0.002906 0.045054 1.493632 3 6 0 1.429163 -0.045011 2.109586 4 6 0 2.607431 0.086361 1.139389 5 1 0 3.552693 0.000848 1.680947 6 1 0 2.595366 -0.693760 0.375915 7 1 0 2.613334 1.051783 0.626244 8 1 0 -1.141216 -0.001215 -0.345987 9 1 0 0.464859 0.693902 -0.544166 10 1 0 0.270933 -1.051687 -0.385530 11 1 0 1.525215 0.711481 2.892910 12 1 0 1.529430 -1.008198 2.620533 13 1 0 -0.437799 1.008250 1.770910 14 1 0 -0.633198 -0.711420 1.960768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531992 0.000000 3 C 2.628946 1.556188 0.000000 4 C 2.952883 2.628829 1.531945 0.000000 5 H 4.033135 3.555000 2.166844 1.092757 0.000000 6 H 2.791373 2.918217 2.187812 1.091617 1.761267 7 H 3.013468 2.929197 2.192150 1.093339 1.760471 8 H 1.092758 2.166877 3.555082 4.033158 5.112851 9 H 1.091633 2.187927 2.918609 2.791787 3.868613 10 H 1.093345 2.192243 2.929249 3.013263 4.018471 11 H 3.437078 2.172447 1.093208 2.153324 2.466682 12 H 3.243862 2.170143 1.094920 2.133995 2.448385 13 H 2.134001 1.094920 2.170164 3.243782 4.116671 14 H 2.153290 1.093205 2.172459 3.436974 4.255268 6 7 8 9 10 6 H 0.000000 7 H 1.763493 0.000000 8 H 3.868179 4.018791 0.000000 9 H 2.703926 2.472626 1.761233 0.000000 10 H 2.472024 3.306828 1.760460 1.763478 0.000000 11 H 3.074929 2.537239 4.255378 3.596965 3.928123 12 H 2.504677 3.065218 4.116626 3.747770 3.259160 13 H 3.747392 3.259075 2.448482 2.504633 3.065269 14 H 3.596623 3.928079 2.466494 3.074956 2.537390 11 12 13 14 11 H 0.000000 12 H 1.741121 0.000000 13 H 2.280435 2.942433 0.000000 14 H 2.748141 2.280422 1.741118 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0856451 5.1895796 3.9984639 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2344709360 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000405 -0.004865 0.000928 Rot= 1.000000 0.000372 -0.000001 -0.000860 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501056240 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300083 -0.002974751 0.000261975 2 6 0.000723010 0.005576509 -0.000110357 3 6 -0.000413102 -0.005578209 -0.000601740 4 6 0.000012214 0.002981510 0.000399503 5 1 0.000012934 -0.000003386 0.000018824 6 1 -0.000027103 -0.000024982 0.000021131 7 1 -0.000032520 -0.000015620 -0.000008501 8 1 -0.000024679 0.000003119 0.000008862 9 1 0.000000423 0.000022795 0.000034912 10 1 0.000024794 0.000014698 0.000020771 11 1 0.000031939 0.000034057 0.000068192 12 1 0.000018298 0.000024472 -0.000078246 13 1 0.000044502 -0.000025370 -0.000065739 14 1 -0.000070628 -0.000034841 0.000030412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578209 RMS 0.001391932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602683 RMS 0.000558928 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-04 DEPred=-2.39D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 9.3113D-01 5.1196D-01 Trust test= 9.93D-01 RLast= 1.71D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00379 0.01140 0.03146 0.04254 Eigenvalues --- 0.04740 0.05332 0.05340 0.05569 0.05616 Eigenvalues --- 0.09040 0.09281 0.10759 0.12703 0.15222 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16383 Eigenvalues --- 0.21955 0.25752 0.28684 0.29492 0.32198 Eigenvalues --- 0.33452 0.34068 0.34121 0.34121 0.34388 Eigenvalues --- 0.34388 0.34508 0.34521 0.34646 0.35323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.92475258D-07 EMin= 3.68554396D-03 Quartic linear search produced a step of 0.01971. Iteration 1 RMS(Cart)= 0.00132547 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89505 -0.00005 -0.00001 -0.00010 -0.00011 2.89494 R2 2.06501 0.00002 -0.00000 0.00006 0.00006 2.06507 R3 2.06289 0.00000 -0.00001 0.00001 0.00000 2.06289 R4 2.06612 -0.00001 0.00001 -0.00005 -0.00004 2.06608 R5 2.94077 -0.00029 -0.00003 -0.00103 -0.00107 2.93970 R6 2.06910 -0.00006 0.00001 -0.00015 -0.00014 2.06896 R7 2.06586 0.00008 -0.00001 0.00024 0.00024 2.06610 R8 2.89496 -0.00005 -0.00001 -0.00011 -0.00012 2.89484 R9 2.06586 0.00008 -0.00001 0.00023 0.00023 2.06609 R10 2.06910 -0.00006 0.00001 -0.00015 -0.00014 2.06896 R11 2.06501 0.00002 -0.00000 0.00006 0.00006 2.06507 R12 2.06286 0.00000 -0.00001 0.00001 0.00001 2.06286 R13 2.06611 -0.00001 0.00001 -0.00005 -0.00004 2.06607 A1 1.92275 -0.00000 0.00001 0.00005 0.00007 1.92282 A2 1.95329 -0.00005 -0.00001 -0.00055 -0.00056 1.95273 A3 1.95754 -0.00001 -0.00000 0.00013 0.00013 1.95766 A4 1.87568 0.00002 0.00001 0.00008 0.00008 1.87576 A5 1.87235 0.00002 -0.00001 0.00019 0.00018 1.87253 A6 1.87842 0.00003 -0.00000 0.00013 0.00013 1.87855 A7 2.03685 -0.00005 -0.00003 -0.00010 -0.00013 2.03672 A8 1.87601 0.00100 -0.00050 -0.00021 -0.00071 1.87530 A9 1.90369 -0.00099 0.00055 -0.00011 0.00043 1.90412 A10 1.89607 0.00000 0.00000 -0.00006 -0.00006 1.89601 A11 1.90086 0.00007 -0.00002 0.00051 0.00049 1.90135 A12 1.84036 -0.00001 0.00001 -0.00004 -0.00002 1.84034 A13 2.03676 -0.00005 -0.00003 -0.00010 -0.00014 2.03662 A14 1.90085 0.00007 -0.00002 0.00052 0.00049 1.90134 A15 1.89605 0.00000 0.00000 -0.00006 -0.00006 1.89598 A16 1.90379 -0.00099 0.00055 -0.00014 0.00041 1.90419 A17 1.87606 0.00100 -0.00050 -0.00019 -0.00069 1.87536 A18 1.84037 -0.00001 0.00001 -0.00003 -0.00002 1.84035 A19 1.92276 -0.00000 0.00001 0.00007 0.00008 1.92284 A20 1.95320 -0.00006 -0.00001 -0.00057 -0.00058 1.95262 A21 1.95747 -0.00001 -0.00000 0.00015 0.00014 1.95762 A22 1.87575 0.00002 0.00001 0.00007 0.00007 1.87582 A23 1.87237 0.00002 -0.00001 0.00019 0.00018 1.87256 A24 1.87847 0.00003 -0.00000 0.00013 0.00013 1.87860 D1 -3.13493 -0.00051 0.00024 -0.00194 -0.00170 -3.13662 D2 -1.00135 0.00025 -0.00018 -0.00225 -0.00243 -1.00379 D3 0.98574 0.00026 -0.00015 -0.00246 -0.00262 0.98312 D4 -1.04925 -0.00052 0.00025 -0.00216 -0.00191 -1.05116 D5 1.08433 0.00024 -0.00017 -0.00248 -0.00265 1.08168 D6 3.07141 0.00026 -0.00014 -0.00269 -0.00283 3.06858 D7 1.06401 -0.00053 0.00025 -0.00230 -0.00205 1.06196 D8 -3.08560 0.00023 -0.00018 -0.00261 -0.00279 -3.08839 D9 -1.09852 0.00024 -0.00015 -0.00282 -0.00297 -1.10149 D10 0.25133 0.00260 0.00000 0.00000 -0.00000 0.25133 D11 2.41534 0.00128 0.00069 0.00017 0.00086 2.41620 D12 -1.87172 0.00131 0.00069 0.00037 0.00106 -1.87066 D13 -1.87175 0.00131 0.00069 0.00040 0.00109 -1.87066 D14 0.29227 -0.00001 0.00138 0.00056 0.00194 0.29421 D15 2.28839 0.00002 0.00138 0.00077 0.00215 2.29054 D16 2.41530 0.00128 0.00069 0.00020 0.00089 2.41619 D17 -1.70387 -0.00004 0.00138 0.00037 0.00175 -1.70212 D18 0.29225 -0.00001 0.00138 0.00058 0.00195 0.29420 D19 -3.13457 -0.00051 0.00024 -0.00207 -0.00182 -3.13639 D20 -1.04885 -0.00052 0.00025 -0.00231 -0.00206 -1.05090 D21 1.06436 -0.00053 0.00025 -0.00245 -0.00220 1.06216 D22 0.98610 0.00026 -0.00015 -0.00257 -0.00272 0.98338 D23 3.07183 0.00026 -0.00014 -0.00282 -0.00296 3.06887 D24 -1.09815 0.00024 -0.00015 -0.00295 -0.00310 -1.10125 D25 -1.00106 0.00025 -0.00018 -0.00237 -0.00255 -1.00361 D26 1.08466 0.00024 -0.00017 -0.00261 -0.00278 1.08188 D27 -3.08531 0.00023 -0.00018 -0.00275 -0.00293 -3.08824 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004178 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-5.779053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098394 -0.086162 -0.029107 2 6 0 0.003147 0.045158 1.493807 3 6 0 1.428872 -0.045140 2.109532 4 6 0 2.606981 0.086153 1.139226 5 1 0 3.552387 0.002328 1.680863 6 1 0 2.595338 -0.695368 0.377173 7 1 0 2.611824 1.050691 0.624461 8 1 0 -1.140932 -0.002549 -0.345825 9 1 0 0.464068 0.695456 -0.543283 10 1 0 0.273143 -1.050625 -0.385656 11 1 0 1.525257 0.710615 2.893695 12 1 0 1.529295 -1.008790 2.619415 13 1 0 -0.436896 1.008813 1.770249 14 1 0 -0.633796 -0.710580 1.961285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531935 0.000000 3 C 2.628307 1.555623 0.000000 4 C 2.951905 2.628185 1.531884 0.000000 5 H 4.032372 3.554423 2.166869 1.092790 0.000000 6 H 2.791484 2.917997 2.187351 1.091621 1.761343 7 H 3.010792 2.927807 2.192180 1.093316 1.760599 8 H 1.092789 2.166896 3.554502 4.032380 5.112213 9 H 1.091635 2.187481 2.918348 2.791803 3.868458 10 H 1.093323 2.192263 2.927912 3.010702 4.016546 11 H 3.437131 2.172404 1.093329 2.153657 2.466148 12 H 3.242727 2.169545 1.094846 2.133369 2.448702 13 H 2.133362 1.094846 2.169566 3.242634 4.115261 14 H 2.153651 1.093330 2.172415 3.437033 4.255702 6 7 8 9 10 6 H 0.000000 7 H 1.763561 0.000000 8 H 3.868130 4.016708 0.000000 9 H 2.706278 2.470359 1.761313 0.000000 10 H 2.469960 3.302316 1.760584 1.763546 0.000000 11 H 3.074857 2.538839 4.255779 3.597106 3.927327 12 H 2.502465 3.064828 4.115249 3.747242 3.257317 13 H 3.746910 3.257188 2.448732 2.502470 3.064859 14 H 3.596796 3.927241 2.466019 3.074915 2.538956 11 12 13 14 11 H 0.000000 12 H 1.741149 0.000000 13 H 2.280592 2.942399 0.000000 14 H 2.747853 2.280576 1.741142 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0858358 5.1926725 4.0003295 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2522493258 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000019 0.000161 0.000046 Rot= 1.000000 -0.000014 0.000000 0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501056895 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321113 -0.002987314 0.000244110 2 6 0.000498247 0.005624266 -0.000154961 3 6 -0.000226362 -0.005623148 -0.000469090 4 6 0.000041496 0.002987228 0.000398842 5 1 -0.000006800 -0.000002248 0.000001477 6 1 0.000001955 0.000001727 0.000001187 7 1 -0.000010670 -0.000004474 -0.000005882 8 1 0.000000977 0.000002210 0.000010170 9 1 -0.000005561 -0.000002498 0.000000845 10 1 0.000009005 0.000003859 0.000004995 11 1 0.000016042 0.000001292 -0.000005065 12 1 0.000012227 -0.000010655 -0.000005020 13 1 -0.000003913 0.000010946 -0.000009327 14 1 -0.000005531 -0.000001192 -0.000012280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624266 RMS 0.001397006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659300 RMS 0.000569176 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 5 out of 101 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= -6.56D-07 DEPred=-5.78D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.18D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00314 0.00379 0.01197 0.03146 0.04257 Eigenvalues --- 0.04741 0.05335 0.05343 0.05570 0.05606 Eigenvalues --- 0.08972 0.09039 0.10758 0.12702 0.15265 Eigenvalues --- 0.15969 0.16000 0.16000 0.16001 0.16559 Eigenvalues --- 0.21955 0.25801 0.27567 0.29492 0.32307 Eigenvalues --- 0.33996 0.34121 0.34121 0.34212 0.34388 Eigenvalues --- 0.34388 0.34508 0.34633 0.34809 0.35576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.76317131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27984 -0.27984 Iteration 1 RMS(Cart)= 0.00046263 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89494 0.00002 -0.00003 0.00013 0.00009 2.89503 R2 2.06507 -0.00000 0.00002 -0.00003 -0.00001 2.06506 R3 2.06289 -0.00000 0.00000 -0.00001 -0.00001 2.06288 R4 2.06608 -0.00000 -0.00001 0.00000 -0.00001 2.06607 R5 2.93970 -0.00004 -0.00030 0.00011 -0.00019 2.93951 R6 2.06896 0.00001 -0.00004 0.00006 0.00002 2.06898 R7 2.06610 -0.00000 0.00007 -0.00006 0.00001 2.06611 R8 2.89484 0.00002 -0.00003 0.00012 0.00009 2.89493 R9 2.06609 -0.00000 0.00006 -0.00005 0.00001 2.06610 R10 2.06896 0.00001 -0.00004 0.00006 0.00002 2.06898 R11 2.06507 -0.00000 0.00002 -0.00003 -0.00001 2.06506 R12 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06286 R13 2.06607 -0.00000 -0.00001 0.00000 -0.00001 2.06606 A1 1.92282 -0.00001 0.00002 -0.00007 -0.00006 1.92276 A2 1.95273 0.00000 -0.00016 0.00016 0.00000 1.95273 A3 1.95766 -0.00001 0.00004 -0.00006 -0.00002 1.95764 A4 1.87576 0.00000 0.00002 -0.00002 0.00001 1.87577 A5 1.87253 0.00001 0.00005 0.00004 0.00009 1.87262 A6 1.87855 -0.00000 0.00004 -0.00005 -0.00001 1.87854 A7 2.03672 0.00000 -0.00004 0.00002 -0.00002 2.03670 A8 1.87530 0.00102 -0.00020 0.00008 -0.00012 1.87518 A9 1.90412 -0.00103 0.00012 -0.00023 -0.00011 1.90401 A10 1.89601 -0.00002 -0.00002 0.00013 0.00011 1.89612 A11 1.90135 0.00005 0.00014 -0.00003 0.00011 1.90146 A12 1.84034 -0.00001 -0.00001 0.00004 0.00003 1.84037 A13 2.03662 0.00000 -0.00004 0.00002 -0.00002 2.03660 A14 1.90134 0.00005 0.00014 -0.00002 0.00011 1.90145 A15 1.89598 -0.00002 -0.00002 0.00012 0.00011 1.89609 A16 1.90419 -0.00103 0.00011 -0.00022 -0.00010 1.90409 A17 1.87536 0.00102 -0.00019 0.00007 -0.00013 1.87524 A18 1.84035 -0.00001 -0.00000 0.00004 0.00004 1.84039 A19 1.92284 -0.00001 0.00002 -0.00007 -0.00005 1.92279 A20 1.95262 0.00000 -0.00016 0.00017 0.00000 1.95263 A21 1.95762 -0.00001 0.00004 -0.00007 -0.00003 1.95759 A22 1.87582 0.00000 0.00002 -0.00001 0.00001 1.87583 A23 1.87256 0.00001 0.00005 0.00003 0.00009 1.87265 A24 1.87860 -0.00000 0.00004 -0.00005 -0.00001 1.87859 D1 -3.13662 -0.00053 -0.00047 -0.00034 -0.00082 -3.13744 D2 -1.00379 0.00026 -0.00068 -0.00010 -0.00078 -1.00456 D3 0.98312 0.00027 -0.00073 -0.00012 -0.00086 0.98226 D4 -1.05116 -0.00053 -0.00053 -0.00031 -0.00084 -1.05200 D5 1.08168 0.00026 -0.00074 -0.00006 -0.00080 1.08087 D6 3.06858 0.00027 -0.00079 -0.00009 -0.00088 3.06770 D7 1.06196 -0.00053 -0.00057 -0.00030 -0.00087 1.06108 D8 -3.08839 0.00026 -0.00078 -0.00005 -0.00083 -3.08923 D9 -1.10149 0.00027 -0.00083 -0.00008 -0.00091 -1.10240 D10 0.25133 0.00266 -0.00000 0.00000 0.00000 0.25133 D11 2.41620 0.00131 0.00024 -0.00030 -0.00006 2.41614 D12 -1.87066 0.00132 0.00030 -0.00020 0.00010 -1.87056 D13 -1.87066 0.00132 0.00030 -0.00022 0.00008 -1.87058 D14 0.29421 -0.00003 0.00054 -0.00052 0.00002 0.29423 D15 2.29054 -0.00002 0.00060 -0.00042 0.00018 2.29071 D16 2.41619 0.00131 0.00025 -0.00032 -0.00007 2.41612 D17 -1.70212 -0.00004 0.00049 -0.00063 -0.00014 -1.70226 D18 0.29420 -0.00003 0.00055 -0.00053 0.00002 0.29422 D19 -3.13639 -0.00053 -0.00051 -0.00030 -0.00081 -3.13721 D20 -1.05090 -0.00053 -0.00058 -0.00026 -0.00084 -1.05174 D21 1.06216 -0.00053 -0.00062 -0.00025 -0.00087 1.06129 D22 0.98338 0.00027 -0.00076 -0.00010 -0.00086 0.98252 D23 3.06887 0.00027 -0.00083 -0.00006 -0.00089 3.06798 D24 -1.10125 0.00027 -0.00087 -0.00005 -0.00092 -1.10217 D25 -1.00361 0.00026 -0.00071 -0.00007 -0.00079 -1.00440 D26 1.08188 0.00026 -0.00078 -0.00004 -0.00081 1.08106 D27 -3.08824 0.00026 -0.00082 -0.00002 -0.00084 -3.08908 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-3.607700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5319 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5556 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1693 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.883 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1658 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4731 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.2881 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6331 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6954 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.4466 -DE/DX = 0.001 ! ! A9 A(1,2,14) 109.0981 -DE/DX = -0.001 ! ! A10 A(3,2,13) 108.6335 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9394 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4437 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.6898 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9386 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6318 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1022 -DE/DX = -0.001 ! ! A17 A(4,3,12) 107.4505 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.4444 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1706 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.877 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1631 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4767 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2897 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6358 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.7151 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) -57.5128 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 56.3286 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -60.2269 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 61.9755 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 175.8169 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 60.8457 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) -176.9519 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -63.1106 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 14.4001 -DE/DX = 0.0027 ! ! D11 D(1,2,3,11) 138.4381 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) -107.1809 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) -107.181 -DE/DX = 0.0013 ! ! D14 D(13,2,3,11) 16.857 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 131.238 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 138.4375 -DE/DX = 0.0013 ! ! D17 D(14,2,3,11) -97.5245 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 16.8565 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.7021 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.2123 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 60.8575 -DE/DX = -0.0005 ! ! D22 D(11,3,4,5) 56.3436 -DE/DX = 0.0003 ! ! D23 D(11,3,4,6) 175.8333 -DE/DX = 0.0003 ! ! D24 D(11,3,4,7) -63.0968 -DE/DX = 0.0003 ! ! D25 D(12,3,4,5) -57.5027 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 61.9871 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) -176.9431 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828119 RMS(Int)= 0.00637475 Iteration 2 RMS(Cart)= 0.00004414 RMS(Int)= 0.00637468 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637468 Iteration 1 RMS(Cart)= 0.00545815 RMS(Int)= 0.00419962 Iteration 2 RMS(Cart)= 0.00359699 RMS(Int)= 0.00464769 Iteration 3 RMS(Cart)= 0.00237013 RMS(Int)= 0.00534277 Iteration 4 RMS(Cart)= 0.00156162 RMS(Int)= 0.00591610 Iteration 5 RMS(Cart)= 0.00102886 RMS(Int)= 0.00632999 Iteration 6 RMS(Cart)= 0.00067784 RMS(Int)= 0.00661530 Iteration 7 RMS(Cart)= 0.00044657 RMS(Int)= 0.00680802 Iteration 8 RMS(Cart)= 0.00029421 RMS(Int)= 0.00693686 Iteration 9 RMS(Cart)= 0.00019383 RMS(Int)= 0.00702251 Iteration 10 RMS(Cart)= 0.00012769 RMS(Int)= 0.00707926 Iteration 11 RMS(Cart)= 0.00008413 RMS(Int)= 0.00711678 Iteration 12 RMS(Cart)= 0.00005542 RMS(Int)= 0.00714156 Iteration 13 RMS(Cart)= 0.00003651 RMS(Int)= 0.00715791 Iteration 14 RMS(Cart)= 0.00002405 RMS(Int)= 0.00716869 Iteration 15 RMS(Cart)= 0.00001585 RMS(Int)= 0.00717580 Iteration 16 RMS(Cart)= 0.00001044 RMS(Int)= 0.00718048 Iteration 17 RMS(Cart)= 0.00000688 RMS(Int)= 0.00718357 Iteration 18 RMS(Cart)= 0.00000453 RMS(Int)= 0.00718560 Iteration 19 RMS(Cart)= 0.00000299 RMS(Int)= 0.00718694 Iteration 20 RMS(Cart)= 0.00000197 RMS(Int)= 0.00718783 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00718841 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103301 -0.100416 -0.029163 2 6 0 0.005705 0.060009 1.490521 3 6 0 1.429511 -0.059986 2.105420 4 6 0 2.610385 0.100407 1.142762 5 1 0 3.554253 0.005509 1.685253 6 1 0 2.603836 -0.661019 0.360526 7 1 0 2.613669 1.078080 0.653324 8 1 0 -1.145410 -0.005729 -0.344168 9 1 0 0.470358 0.661106 -0.560887 10 1 0 0.250871 -1.078018 -0.367211 11 1 0 1.540239 0.687966 2.895175 12 1 0 1.512261 -1.029144 2.608041 13 1 0 -0.416945 1.029167 1.774853 14 1 0 -0.645135 -0.687933 1.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532012 0.000000 3 C 2.628230 1.555546 0.000000 4 C 2.962740 2.628104 1.531959 0.000000 5 H 4.040809 3.554305 2.166877 1.092789 0.000000 6 H 2.791903 2.923535 2.187449 1.091652 1.761377 7 H 3.039172 2.922130 2.192260 1.093345 1.760676 8 H 1.092788 2.166904 3.554384 4.040819 5.119131 9 H 1.091664 2.187578 2.923892 2.792225 3.871093 10 H 1.093352 2.192347 2.922240 3.039081 4.037198 11 H 3.445943 2.173057 1.093346 2.135741 2.446612 12 H 3.229151 2.169059 1.094871 2.151466 2.468152 13 H 2.151466 1.094872 2.169085 3.229065 4.101990 14 H 2.135731 1.093348 2.173063 3.445834 4.264569 6 7 8 9 10 6 H 0.000000 7 H 1.763602 0.000000 8 H 3.870768 4.037364 0.000000 9 H 2.673714 2.498392 1.761346 0.000000 10 H 2.497986 3.357539 1.760663 1.763587 0.000000 11 H 3.061934 2.516016 4.264653 3.617974 3.927383 12 H 2.525544 3.078053 4.101966 3.739601 3.231968 13 H 3.739273 3.231848 2.468181 2.525561 3.078091 14 H 3.617649 3.927286 2.446479 3.061987 2.516128 11 12 13 14 11 H 0.000000 12 H 1.741177 0.000000 13 H 2.280813 2.941544 0.000000 14 H 2.749489 2.280784 1.741169 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1267597 5.1651935 3.9958092 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2022160004 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.45D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000473 -0.003669 -0.001088 Rot= 1.000000 0.000281 0.000000 -0.000650 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501356062 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159179 -0.000207502 0.000093943 2 6 0.000293370 0.002107529 0.000259486 3 6 -0.000386221 -0.002108251 -0.000044638 4 6 -0.000180155 0.000207686 -0.000049499 5 1 -0.000001738 -0.000018112 -0.000018861 6 1 0.000307699 0.000041809 -0.000276321 7 1 -0.000416793 0.000017121 0.000216941 8 1 0.000012222 0.000018145 -0.000007516 9 1 -0.000010673 -0.000042168 -0.000408233 10 1 0.000122965 -0.000016323 0.000453808 11 1 -0.001593215 -0.000476797 0.001141234 12 1 0.001538876 -0.000170625 -0.001298213 13 1 -0.000108422 0.000170114 -0.002007941 14 1 0.000262906 0.000477376 0.001945809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108251 RMS 0.000793389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321965 RMS 0.000605992 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00379 0.01195 0.03150 0.04256 Eigenvalues --- 0.04737 0.05335 0.05343 0.05570 0.05607 Eigenvalues --- 0.08950 0.09038 0.10754 0.12699 0.15270 Eigenvalues --- 0.15967 0.16000 0.16000 0.16001 0.16559 Eigenvalues --- 0.21955 0.25752 0.27578 0.29492 0.32317 Eigenvalues --- 0.33995 0.34121 0.34121 0.34212 0.34388 Eigenvalues --- 0.34388 0.34508 0.34632 0.34808 0.35576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45289477D-04 EMin= 3.13708820D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01630666 RMS(Int)= 0.00026571 Iteration 2 RMS(Cart)= 0.00029238 RMS(Int)= 0.00007908 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007908 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89508 -0.00012 0.00000 0.00050 0.00050 2.89558 R2 2.06507 -0.00001 0.00000 -0.00021 -0.00021 2.06486 R3 2.06295 0.00016 0.00000 -0.00034 -0.00034 2.06260 R4 2.06614 -0.00008 0.00000 0.00037 0.00037 2.06651 R5 2.93956 -0.00061 0.00000 -0.00320 -0.00320 2.93635 R6 2.06901 -0.00033 0.00000 0.00084 0.00084 2.06984 R7 2.06613 0.00034 0.00000 -0.00025 -0.00025 2.06588 R8 2.89498 -0.00012 0.00000 0.00048 0.00048 2.89547 R9 2.06612 0.00034 0.00000 -0.00024 -0.00024 2.06589 R10 2.06901 -0.00033 0.00000 0.00082 0.00082 2.06983 R11 2.06507 -0.00001 0.00000 -0.00021 -0.00021 2.06486 R12 2.06292 0.00017 0.00000 -0.00032 -0.00032 2.06260 R13 2.06612 -0.00008 0.00000 0.00036 0.00036 2.06648 A1 1.92273 0.00005 0.00000 0.00015 0.00015 1.92288 A2 1.95274 0.00068 0.00000 0.00005 0.00005 1.95278 A3 1.95765 -0.00079 0.00000 -0.00061 -0.00061 1.95704 A4 1.87577 -0.00022 0.00000 0.00025 0.00025 1.87602 A5 1.87262 0.00027 0.00000 0.00045 0.00045 1.87306 A6 1.87854 0.00003 0.00000 -0.00024 -0.00024 1.87830 A7 2.03662 -0.00073 0.00000 -0.00192 -0.00208 2.03455 A8 1.89951 -0.00065 0.00000 -0.02510 -0.02509 1.87442 A9 1.87983 0.00111 0.00000 0.02576 0.02580 1.90563 A10 1.89543 0.00132 0.00000 0.00157 0.00136 1.89679 A11 1.90230 -0.00092 0.00000 -0.00071 -0.00086 1.90144 A12 1.84033 -0.00009 0.00000 0.00078 0.00097 1.84129 A13 2.03652 -0.00072 0.00000 -0.00191 -0.00206 2.03446 A14 1.90229 -0.00092 0.00000 -0.00069 -0.00083 1.90146 A15 1.89539 0.00132 0.00000 0.00153 0.00133 1.89672 A16 1.87991 0.00110 0.00000 0.02582 0.02586 1.90577 A17 1.89958 -0.00065 0.00000 -0.02518 -0.02517 1.87441 A18 1.84034 -0.00008 0.00000 0.00078 0.00097 1.84131 A19 1.92276 0.00005 0.00000 0.00014 0.00014 1.92290 A20 1.95263 0.00068 0.00000 0.00013 0.00013 1.95276 A21 1.95760 -0.00079 0.00000 -0.00065 -0.00065 1.95696 A22 1.87584 -0.00022 0.00000 0.00024 0.00024 1.87607 A23 1.87264 0.00027 0.00000 0.00043 0.00043 1.87307 A24 1.87859 0.00002 0.00000 -0.00024 -0.00024 1.87834 D1 3.13325 -0.00063 0.00000 0.00489 0.00487 3.13812 D2 -0.99837 0.00007 0.00000 -0.01514 -0.01502 -1.01339 D3 0.98857 0.00021 0.00000 -0.01354 -0.01364 0.97493 D4 -1.06451 -0.00044 0.00000 0.00533 0.00531 -1.05919 D5 1.08707 0.00026 0.00000 -0.01470 -0.01458 1.07249 D6 3.07400 0.00040 0.00000 -0.01310 -0.01320 3.06081 D7 1.04859 -0.00049 0.00000 0.00462 0.00460 1.05320 D8 -3.08302 0.00021 0.00000 -0.01541 -0.01529 -3.09831 D9 -1.09608 0.00035 0.00000 -0.01381 -0.01391 -1.10999 D10 0.31416 0.00058 0.00000 0.00000 0.00000 0.31416 D11 2.44718 0.00078 0.00000 0.03247 0.03245 2.47963 D12 -1.83950 0.00090 0.00000 0.03384 0.03386 -1.80564 D13 -1.83952 0.00090 0.00000 0.03373 0.03375 -1.80577 D14 0.29350 0.00110 0.00000 0.06620 0.06620 0.35970 D15 2.29001 0.00122 0.00000 0.06757 0.06761 2.35762 D16 2.44715 0.00078 0.00000 0.03235 0.03233 2.47949 D17 -1.70301 0.00098 0.00000 0.06482 0.06478 -1.63823 D18 0.29350 0.00110 0.00000 0.06620 0.06620 0.35969 D19 3.13348 -0.00063 0.00000 0.00488 0.00486 3.13834 D20 -1.06425 -0.00044 0.00000 0.00535 0.00533 -1.05891 D21 1.04881 -0.00049 0.00000 0.00467 0.00465 1.05345 D22 0.98882 0.00021 0.00000 -0.01364 -0.01375 0.97508 D23 3.07428 0.00040 0.00000 -0.01317 -0.01327 3.06101 D24 -1.09585 0.00035 0.00000 -0.01386 -0.01396 -1.10981 D25 -0.99820 0.00007 0.00000 -0.01524 -0.01513 -1.01333 D26 1.08726 0.00026 0.00000 -0.01477 -0.01465 1.07260 D27 -3.08288 0.00021 0.00000 -0.01546 -0.01534 -3.09822 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.053780 0.001800 NO RMS Displacement 0.016338 0.001200 NO Predicted change in Energy=-2.285511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100022 -0.104595 -0.027209 2 6 0 0.005501 0.058059 1.492752 3 6 0 1.428026 -0.057986 2.107090 4 6 0 2.606710 0.104565 1.141706 5 1 0 3.551893 0.007782 1.681340 6 1 0 2.597673 -0.654239 0.357187 7 1 0 2.608481 1.083850 0.655067 8 1 0 -1.140946 -0.008010 -0.345150 9 1 0 0.477023 0.654307 -0.558643 10 1 0 0.253168 -1.083811 -0.362236 11 1 0 1.524805 0.668754 2.918022 12 1 0 1.526185 -1.040450 2.581249 13 1 0 -0.407057 1.040493 1.746393 14 1 0 -0.651147 -0.668721 1.978266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532278 0.000000 3 C 2.625326 1.553852 0.000000 4 C 2.955759 2.625202 1.532215 0.000000 5 H 4.033392 3.551758 2.167117 1.092676 0.000000 6 H 2.779825 2.918258 2.187636 1.091483 1.761303 7 H 3.035439 2.920526 2.192176 1.093536 1.761018 8 H 1.092675 2.167162 3.551844 4.033403 5.111717 9 H 1.091483 2.187708 2.918544 2.780103 3.858800 10 H 1.093550 2.192302 2.920647 3.035332 4.031050 11 H 3.451452 2.170859 1.093220 2.155023 2.464823 12 H 3.213165 2.168877 1.095307 2.133278 2.451962 13 H 2.133345 1.095314 2.168937 3.213160 4.091944 14 H 2.154973 1.093215 2.170842 3.451294 4.267477 6 7 8 9 10 6 H 0.000000 7 H 1.763463 0.000000 8 H 3.858518 4.031228 0.000000 9 H 2.654843 2.490123 1.761269 0.000000 10 H 2.489740 3.358744 1.761021 1.763446 0.000000 11 H 3.075587 2.543153 4.267615 3.631151 3.930476 12 H 2.498739 3.064995 4.091862 3.719121 3.207267 13 H 3.718926 3.207233 2.452041 2.498785 3.065107 14 H 3.630831 3.930336 2.464691 3.075561 2.543233 11 12 13 14 11 H 0.000000 12 H 1.742067 0.000000 13 H 2.289759 2.960529 0.000000 14 H 2.721535 2.289661 1.742055 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1060360 5.1855948 4.0060979 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2769814266 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000579 -0.003259 0.001336 Rot= 1.000000 0.000253 -0.000000 -0.000575 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501586515 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393797 -0.003371513 0.000583340 2 6 0.000705353 0.006278964 -0.000563692 3 6 -0.000074307 -0.006292664 -0.000910034 4 6 -0.000149851 0.003380007 0.000684193 5 1 0.000064854 0.000012786 -0.000001498 6 1 -0.000056846 -0.000048612 0.000000041 7 1 0.000019463 0.000011936 0.000022757 8 1 -0.000045880 -0.000013480 -0.000043471 9 1 0.000040411 0.000052318 0.000035553 10 1 -0.000036076 -0.000007400 0.000008575 11 1 -0.000060579 0.000006806 0.000123059 12 1 -0.000071743 0.000086111 -0.000074384 13 1 0.000109003 -0.000088944 -0.000003641 14 1 -0.000050002 -0.000006315 0.000139203 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292664 RMS 0.001577750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002995440 RMS 0.000643746 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.29D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 9.3113D-01 4.9436D-01 Trust test= 1.01D+00 RLast= 1.65D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00379 0.01169 0.03158 0.04260 Eigenvalues --- 0.04744 0.05339 0.05347 0.05569 0.05605 Eigenvalues --- 0.08918 0.09016 0.10835 0.12687 0.15388 Eigenvalues --- 0.15974 0.16000 0.16000 0.16001 0.16591 Eigenvalues --- 0.21955 0.25856 0.27576 0.29492 0.32298 Eigenvalues --- 0.33977 0.34120 0.34121 0.34176 0.34388 Eigenvalues --- 0.34388 0.34508 0.34636 0.34779 0.35499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55180509D-06 EMin= 3.15838922D-03 Quartic linear search produced a step of 0.03354. Iteration 1 RMS(Cart)= 0.00149929 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89558 -0.00019 0.00002 -0.00063 -0.00061 2.89497 R2 2.06486 0.00005 -0.00001 0.00014 0.00013 2.06499 R3 2.06260 0.00004 -0.00001 0.00012 0.00010 2.06271 R4 2.06651 -0.00001 0.00001 -0.00001 0.00001 2.06652 R5 2.93635 -0.00015 -0.00011 -0.00038 -0.00049 2.93586 R6 2.06984 -0.00012 0.00003 -0.00027 -0.00024 2.06960 R7 2.06588 0.00010 -0.00001 0.00021 0.00021 2.06608 R8 2.89547 -0.00019 0.00002 -0.00061 -0.00060 2.89487 R9 2.06589 0.00009 -0.00001 0.00020 0.00019 2.06608 R10 2.06983 -0.00012 0.00003 -0.00025 -0.00023 2.06961 R11 2.06486 0.00005 -0.00001 0.00014 0.00013 2.06499 R12 2.06260 0.00003 -0.00001 0.00009 0.00008 2.06268 R13 2.06648 0.00000 0.00001 0.00001 0.00003 2.06651 A1 1.92288 0.00006 0.00001 0.00044 0.00045 1.92333 A2 1.95278 -0.00009 0.00000 -0.00077 -0.00077 1.95201 A3 1.95704 0.00000 -0.00002 0.00019 0.00017 1.95721 A4 1.87602 0.00002 0.00001 0.00016 0.00016 1.87619 A5 1.87306 -0.00003 0.00001 -0.00025 -0.00024 1.87283 A6 1.87830 0.00005 -0.00001 0.00024 0.00023 1.87854 A7 2.03455 -0.00001 -0.00007 0.00010 0.00002 2.03457 A8 1.87442 0.00121 -0.00084 0.00035 -0.00049 1.87393 A9 1.90563 -0.00110 0.00087 0.00068 0.00155 1.90717 A10 1.89679 -0.00008 0.00005 -0.00114 -0.00110 1.89570 A11 1.90144 0.00003 -0.00003 0.00022 0.00019 1.90163 A12 1.84129 -0.00002 0.00003 -0.00027 -0.00023 1.84107 A13 2.03446 -0.00001 -0.00007 0.00012 0.00005 2.03451 A14 1.90146 0.00003 -0.00003 0.00016 0.00012 1.90158 A15 1.89672 -0.00009 0.00004 -0.00108 -0.00104 1.89568 A16 1.90577 -0.00110 0.00087 0.00057 0.00144 1.90720 A17 1.87441 0.00121 -0.00084 0.00045 -0.00039 1.87402 A18 1.84131 -0.00002 0.00003 -0.00027 -0.00024 1.84108 A19 1.92290 0.00006 0.00000 0.00045 0.00045 1.92335 A20 1.95276 -0.00010 0.00000 -0.00082 -0.00081 1.95194 A21 1.95696 0.00001 -0.00002 0.00023 0.00021 1.95717 A22 1.87607 0.00002 0.00001 0.00015 0.00016 1.87623 A23 1.87307 -0.00003 0.00001 -0.00024 -0.00023 1.87285 A24 1.87834 0.00005 -0.00001 0.00024 0.00023 1.87858 D1 3.13812 -0.00057 0.00016 0.00234 0.00250 3.14062 D2 -1.01339 0.00026 -0.00050 0.00119 0.00069 -1.01270 D3 0.97493 0.00032 -0.00046 0.00140 0.00094 0.97587 D4 -1.05919 -0.00057 0.00018 0.00233 0.00251 -1.05668 D5 1.07249 0.00027 -0.00049 0.00118 0.00070 1.07319 D6 3.06081 0.00032 -0.00044 0.00139 0.00095 3.06175 D7 1.05320 -0.00057 0.00015 0.00223 0.00239 1.05558 D8 -3.09831 0.00026 -0.00051 0.00108 0.00057 -3.09774 D9 -1.10999 0.00032 -0.00047 0.00129 0.00082 -1.10917 D10 0.31416 0.00300 0.00000 0.00000 0.00000 0.31416 D11 2.47963 0.00152 0.00109 0.00099 0.00208 2.48170 D12 -1.80564 0.00147 0.00114 0.00017 0.00131 -1.80433 D13 -1.80577 0.00148 0.00113 0.00037 0.00151 -1.80427 D14 0.35970 0.00000 0.00222 0.00136 0.00358 0.36328 D15 2.35762 -0.00005 0.00227 0.00055 0.00282 2.36043 D16 2.47949 0.00153 0.00108 0.00118 0.00226 2.48175 D17 -1.63823 0.00006 0.00217 0.00217 0.00434 -1.63389 D18 0.35969 0.00000 0.00222 0.00135 0.00357 0.36326 D19 3.13834 -0.00057 0.00016 0.00212 0.00228 3.14063 D20 -1.05891 -0.00057 0.00018 0.00208 0.00226 -1.05666 D21 1.05345 -0.00058 0.00016 0.00197 0.00213 1.05558 D22 0.97508 0.00032 -0.00046 0.00134 0.00088 0.97595 D23 3.06101 0.00032 -0.00045 0.00130 0.00085 3.06186 D24 -1.10981 0.00032 -0.00047 0.00119 0.00072 -1.10909 D25 -1.01333 0.00027 -0.00051 0.00115 0.00064 -1.01268 D26 1.07260 0.00027 -0.00049 0.00110 0.00061 1.07322 D27 -3.09822 0.00026 -0.00051 0.00099 0.00048 -3.09773 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003894 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-1.032216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099791 -0.105480 -0.027006 2 6 0 0.005661 0.057509 1.492599 3 6 0 1.428025 -0.057536 2.106843 4 6 0 2.606407 0.105484 1.141671 5 1 0 3.551926 0.007128 1.680574 6 1 0 2.595846 -0.652488 0.356308 7 1 0 2.609011 1.085417 0.656311 8 1 0 -1.140388 -0.007121 -0.345713 9 1 0 0.479083 0.652497 -0.557883 10 1 0 0.251706 -1.085399 -0.361771 11 1 0 1.523788 0.667989 2.919119 12 1 0 1.526163 -1.040511 2.579671 13 1 0 -0.405813 1.040495 1.745302 14 1 0 -0.651332 -0.667985 1.979811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531954 0.000000 3 C 2.624848 1.553593 0.000000 4 C 2.955303 2.624753 1.531899 0.000000 5 H 4.032809 3.551601 2.167220 1.092748 0.000000 6 H 2.777158 2.916215 2.186812 1.091525 1.761494 7 H 3.036901 2.921199 2.192057 1.093550 1.760940 8 H 1.092745 2.167256 3.551664 4.032799 5.111150 9 H 1.091538 2.186919 2.916402 2.777267 3.856106 10 H 1.093553 2.192137 2.921349 3.036965 4.031903 11 H 3.451654 2.170796 1.093321 2.155875 2.466592 12 H 3.211350 2.167786 1.095188 2.132621 2.451457 13 H 2.132600 1.095186 2.167798 3.211243 4.090934 14 H 2.155904 1.093324 2.170832 3.451607 4.267634 6 7 8 9 10 6 H 0.000000 7 H 1.763658 0.000000 8 H 3.856006 4.031834 0.000000 9 H 2.649418 2.489635 1.761477 0.000000 10 H 2.489587 3.362413 1.760928 1.763645 0.000000 11 H 3.075869 2.544063 4.267639 3.630592 3.931514 12 H 2.497624 3.064547 4.090997 3.715763 3.205984 13 H 3.715569 3.205789 2.451417 2.497649 3.064558 14 H 3.630450 3.931400 2.466572 3.075939 2.544153 11 12 13 14 11 H 0.000000 12 H 1.741896 0.000000 13 H 2.289098 2.959609 0.000000 14 H 2.719977 2.289124 1.741889 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1092323 5.1873517 4.0074650 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2941412091 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000021 -0.000708 -0.000062 Rot= 1.000000 0.000047 -0.000001 -0.000128 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501587599 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436673 -0.003435294 0.000470152 2 6 0.000638240 0.006511838 -0.000409505 3 6 -0.000138877 -0.006508901 -0.000744062 4 6 -0.000043121 0.003433891 0.000636796 5 1 0.000011788 0.000002438 -0.000006063 6 1 0.000000113 -0.000002838 0.000004032 7 1 0.000009815 0.000002553 -0.000001736 8 1 -0.000006450 -0.000002378 -0.000009230 9 1 -0.000006935 0.000001858 0.000005702 10 1 -0.000008119 -0.000003597 -0.000008495 11 1 -0.000012705 0.000008423 0.000021017 12 1 -0.000000423 0.000009269 0.000006381 13 1 -0.000003897 -0.000008625 0.000009223 14 1 -0.000002756 -0.000008638 0.000025789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006511838 RMS 0.001620789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003084089 RMS 0.000660162 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 6 out of 101 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= -1.08D-06 DEPred=-1.03D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 9.3113D-01 3.2319D-02 Trust test= 1.05D+00 RLast= 1.08D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00316 0.00379 0.01225 0.03159 0.04244 Eigenvalues --- 0.04745 0.05347 0.05350 0.05568 0.05609 Eigenvalues --- 0.08419 0.09017 0.10896 0.12689 0.15315 Eigenvalues --- 0.15995 0.16000 0.16000 0.16012 0.16546 Eigenvalues --- 0.21954 0.25628 0.27649 0.29492 0.32049 Eigenvalues --- 0.33551 0.34078 0.34121 0.34125 0.34388 Eigenvalues --- 0.34390 0.34508 0.34544 0.34650 0.35503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.49767260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01197 -0.01197 Iteration 1 RMS(Cart)= 0.00010906 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89497 -0.00005 -0.00001 -0.00020 -0.00021 2.89476 R2 2.06499 0.00001 0.00000 0.00002 0.00003 2.06501 R3 2.06271 -0.00000 0.00000 -0.00001 -0.00001 2.06270 R4 2.06652 0.00000 0.00000 0.00002 0.00002 2.06653 R5 2.93586 0.00003 -0.00001 0.00012 0.00012 2.93598 R6 2.06960 -0.00000 -0.00000 -0.00001 -0.00001 2.06959 R7 2.06608 0.00002 0.00000 0.00006 0.00006 2.06614 R8 2.89487 -0.00005 -0.00001 -0.00020 -0.00021 2.89466 R9 2.06608 0.00002 0.00000 0.00006 0.00006 2.06614 R10 2.06961 -0.00001 -0.00000 -0.00001 -0.00002 2.06959 R11 2.06499 0.00001 0.00000 0.00002 0.00002 2.06502 R12 2.06268 -0.00000 0.00000 -0.00001 -0.00000 2.06268 R13 2.06651 0.00000 0.00000 0.00001 0.00001 2.06652 A1 1.92333 0.00001 0.00001 0.00007 0.00007 1.92341 A2 1.95201 -0.00001 -0.00001 -0.00007 -0.00007 1.95194 A3 1.95721 0.00001 0.00000 0.00010 0.00010 1.95731 A4 1.87619 -0.00000 0.00000 -0.00004 -0.00004 1.87615 A5 1.87283 -0.00001 -0.00000 -0.00009 -0.00009 1.87274 A6 1.87854 0.00000 0.00000 0.00002 0.00003 1.87856 A7 2.03457 0.00002 0.00000 0.00007 0.00007 2.03463 A8 1.87393 0.00120 -0.00001 0.00006 0.00005 1.87398 A9 1.90717 -0.00118 0.00002 0.00012 0.00014 1.90732 A10 1.89570 -0.00003 -0.00001 0.00002 0.00000 1.89570 A11 1.90163 0.00003 0.00000 -0.00019 -0.00019 1.90144 A12 1.84107 -0.00001 -0.00000 -0.00009 -0.00009 1.84098 A13 2.03451 0.00002 0.00000 0.00006 0.00006 2.03457 A14 1.90158 0.00003 0.00000 -0.00017 -0.00017 1.90142 A15 1.89568 -0.00003 -0.00001 0.00001 -0.00000 1.89567 A16 1.90720 -0.00118 0.00002 0.00014 0.00016 1.90736 A17 1.87402 0.00120 -0.00000 0.00004 0.00003 1.87405 A18 1.84108 -0.00001 -0.00000 -0.00009 -0.00009 1.84098 A19 1.92335 0.00001 0.00001 0.00006 0.00007 1.92342 A20 1.95194 -0.00001 -0.00001 -0.00005 -0.00006 1.95189 A21 1.95717 0.00001 0.00000 0.00008 0.00008 1.95725 A22 1.87623 -0.00000 0.00000 -0.00004 -0.00004 1.87619 A23 1.87285 -0.00001 -0.00000 -0.00008 -0.00009 1.87276 A24 1.87858 0.00000 0.00000 0.00002 0.00003 1.87860 D1 3.14062 -0.00062 0.00003 -0.00004 -0.00001 3.14061 D2 -1.01270 0.00030 0.00001 0.00007 0.00008 -1.01262 D3 0.97587 0.00032 0.00001 0.00006 0.00007 0.97594 D4 -1.05668 -0.00062 0.00003 -0.00009 -0.00006 -1.05674 D5 1.07319 0.00030 0.00001 0.00002 0.00003 1.07321 D6 3.06175 0.00032 0.00001 0.00001 0.00002 3.06177 D7 1.05558 -0.00062 0.00003 -0.00004 -0.00002 1.05557 D8 -3.09774 0.00030 0.00001 0.00007 0.00008 -3.09766 D9 -1.10917 0.00032 0.00001 0.00006 0.00007 -1.10910 D10 0.31416 0.00308 0.00000 0.00000 0.00000 0.31416 D11 2.48170 0.00153 0.00002 0.00010 0.00012 2.48183 D12 -1.80433 0.00152 0.00002 -0.00009 -0.00008 -1.80441 D13 -1.80427 0.00151 0.00002 -0.00014 -0.00012 -1.80438 D14 0.36328 -0.00004 0.00004 -0.00004 0.00000 0.36328 D15 2.36043 -0.00005 0.00003 -0.00023 -0.00020 2.36024 D16 2.48175 0.00153 0.00003 0.00006 0.00009 2.48184 D17 -1.63389 -0.00002 0.00005 0.00016 0.00021 -1.63368 D18 0.36326 -0.00003 0.00004 -0.00004 0.00001 0.36327 D19 3.14063 -0.00062 0.00003 -0.00004 -0.00001 3.14061 D20 -1.05666 -0.00062 0.00003 -0.00008 -0.00006 -1.05671 D21 1.05558 -0.00062 0.00003 -0.00003 -0.00000 1.05558 D22 0.97595 0.00032 0.00001 0.00002 0.00003 0.97599 D23 3.06186 0.00032 0.00001 -0.00002 -0.00001 3.06185 D24 -1.10909 0.00032 0.00001 0.00003 0.00004 -1.10905 D25 -1.01268 0.00030 0.00001 0.00004 0.00005 -1.01264 D26 1.07322 0.00030 0.00001 -0.00000 0.00000 1.07322 D27 -3.09773 0.00030 0.00001 0.00005 0.00006 -3.09768 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.708718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5536 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5319 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1989 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8422 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1399 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4976 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3051 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6322 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5722 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.3682 -DE/DX = 0.0012 ! ! A9 A(1,2,14) 109.273 -DE/DX = -0.0012 ! ! A10 A(3,2,13) 108.6153 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9554 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4853 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5687 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9528 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6144 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2747 -DE/DX = -0.0012 ! ! A17 A(4,3,12) 107.3734 -DE/DX = 0.0012 ! ! A18 A(11,3,12) 105.486 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1998 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8382 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1377 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4999 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3063 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6345 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9443 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) -58.0234 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 55.913 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -60.5433 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 61.4891 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 175.4254 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 60.4805 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) -177.4872 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -63.5509 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 17.9999 -DE/DX = 0.0031 ! ! D11 D(1,2,3,11) 142.1912 -DE/DX = 0.0015 ! ! D12 D(1,2,3,12) -103.3804 -DE/DX = 0.0015 ! ! D13 D(13,2,3,4) -103.3768 -DE/DX = 0.0015 ! ! D14 D(13,2,3,11) 20.8145 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 135.2429 -DE/DX = -0.0001 ! ! D16 D(14,2,3,4) 142.1937 -DE/DX = 0.0015 ! ! D17 D(14,2,3,11) -93.6149 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 20.8134 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9446 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) -60.542 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 60.4802 -DE/DX = -0.0006 ! ! D22 D(11,3,4,5) 55.918 -DE/DX = 0.0003 ! ! D23 D(11,3,4,6) 175.4314 -DE/DX = 0.0003 ! ! D24 D(11,3,4,7) -63.5464 -DE/DX = 0.0003 ! ! D25 D(12,3,4,5) -58.0226 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 61.4908 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) -177.487 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832748 RMS(Int)= 0.00637531 Iteration 2 RMS(Cart)= 0.00004401 RMS(Int)= 0.00637524 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637524 Iteration 1 RMS(Cart)= 0.00548901 RMS(Int)= 0.00420000 Iteration 2 RMS(Cart)= 0.00361762 RMS(Int)= 0.00464809 Iteration 3 RMS(Cart)= 0.00238387 RMS(Int)= 0.00534324 Iteration 4 RMS(Cart)= 0.00157075 RMS(Int)= 0.00591665 Iteration 5 RMS(Cart)= 0.00103492 RMS(Int)= 0.00633063 Iteration 6 RMS(Cart)= 0.00068186 RMS(Int)= 0.00661600 Iteration 7 RMS(Cart)= 0.00044924 RMS(Int)= 0.00680876 Iteration 8 RMS(Cart)= 0.00029597 RMS(Int)= 0.00693764 Iteration 9 RMS(Cart)= 0.00019499 RMS(Int)= 0.00702332 Iteration 10 RMS(Cart)= 0.00012847 RMS(Int)= 0.00708009 Iteration 11 RMS(Cart)= 0.00008464 RMS(Int)= 0.00711763 Iteration 12 RMS(Cart)= 0.00005576 RMS(Int)= 0.00714242 Iteration 13 RMS(Cart)= 0.00003674 RMS(Int)= 0.00715877 Iteration 14 RMS(Cart)= 0.00002420 RMS(Int)= 0.00716956 Iteration 15 RMS(Cart)= 0.00001594 RMS(Int)= 0.00717667 Iteration 16 RMS(Cart)= 0.00001050 RMS(Int)= 0.00718135 Iteration 17 RMS(Cart)= 0.00000692 RMS(Int)= 0.00718444 Iteration 18 RMS(Cart)= 0.00000456 RMS(Int)= 0.00718648 Iteration 19 RMS(Cart)= 0.00000300 RMS(Int)= 0.00718782 Iteration 20 RMS(Cart)= 0.00000198 RMS(Int)= 0.00718870 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00718928 Iteration 22 RMS(Cart)= 0.00000086 RMS(Int)= 0.00718967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105955 -0.119897 -0.027089 2 6 0 0.008773 0.072103 1.488366 3 6 0 1.428972 -0.072115 2.101679 4 6 0 2.610691 0.119896 1.146101 5 1 0 3.554351 0.009980 1.686066 6 1 0 2.605552 -0.617027 0.340858 7 1 0 2.612429 1.112412 0.686914 8 1 0 -1.146048 -0.009975 -0.343721 9 1 0 0.483674 0.617031 -0.575538 10 1 0 0.227085 -1.112400 -0.343280 11 1 0 1.538018 0.645519 2.919333 12 1 0 1.509204 -1.060128 2.567346 13 1 0 -0.385230 1.060120 1.749208 14 1 0 -0.661220 -0.645518 1.969591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531871 0.000000 3 C 2.624868 1.553678 0.000000 4 C 2.968844 2.624768 1.531815 0.000000 5 H 4.043464 3.551629 2.167189 1.092766 0.000000 6 H 2.781149 2.921461 2.186724 1.091558 1.761517 7 H 3.068875 2.916092 2.192084 1.093592 1.760931 8 H 1.092764 2.167231 3.551699 4.043455 5.119979 9 H 1.091568 2.186819 2.921643 2.781256 3.861661 10 H 1.093598 2.192176 2.916256 3.068939 4.055697 11 H 3.459755 2.171419 1.093365 2.138050 2.447541 12 H 3.197477 2.167357 1.095196 2.150737 2.470711 13 H 2.150736 1.095196 2.167376 3.197390 4.077632 14 H 2.138066 1.093365 2.171437 3.459681 4.275640 6 7 8 9 10 6 H 0.000000 7 H 1.763736 0.000000 8 H 3.861563 4.055627 0.000000 9 H 2.620124 2.524042 1.761496 0.000000 10 H 2.523994 3.420666 1.760920 1.763721 0.000000 11 H 3.063035 2.521119 4.275675 3.650558 3.931090 12 H 2.521025 3.077834 4.077682 3.707060 3.180928 13 H 3.706892 3.180749 2.470688 2.521065 3.077870 14 H 3.650395 3.930948 2.447527 3.063086 2.521198 11 12 13 14 11 H 0.000000 12 H 1.741826 0.000000 13 H 2.289098 2.958662 0.000000 14 H 2.721292 2.289093 1.741820 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1620477 5.1529435 4.0015051 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2322925513 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.78D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000608 -0.003761 -0.001402 Rot= 1.000000 0.000289 0.000000 -0.000666 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501960356 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122798 -0.000653303 0.000209633 2 6 0.000415521 0.002948313 0.000221848 3 6 -0.000442336 -0.002949809 -0.000159683 4 6 -0.000240117 0.000654635 0.000057943 5 1 0.000004034 -0.000019526 -0.000026638 6 1 0.000309825 0.000036527 -0.000284334 7 1 -0.000422562 0.000003021 0.000210234 8 1 0.000013861 0.000019578 -0.000016958 9 1 -0.000007031 -0.000036750 -0.000414505 10 1 0.000132056 -0.000002001 0.000453720 11 1 -0.001597173 -0.000497723 0.001115706 12 1 0.001524813 -0.000117629 -0.001299528 13 1 -0.000098059 0.000117032 -0.001998509 14 1 0.000284370 0.000497635 0.001931070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949809 RMS 0.000922701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340980 RMS 0.000633409 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00316 0.00379 0.01224 0.03163 0.04239 Eigenvalues --- 0.04740 0.05346 0.05349 0.05568 0.05610 Eigenvalues --- 0.08388 0.09018 0.10908 0.12686 0.15317 Eigenvalues --- 0.15995 0.16000 0.16000 0.16012 0.16545 Eigenvalues --- 0.21954 0.25562 0.27650 0.29492 0.32075 Eigenvalues --- 0.33555 0.34078 0.34121 0.34125 0.34388 Eigenvalues --- 0.34390 0.34508 0.34545 0.34648 0.35510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.39592477D-04 EMin= 3.16005770D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01610482 RMS(Int)= 0.00025629 Iteration 2 RMS(Cart)= 0.00027978 RMS(Int)= 0.00007593 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007593 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89482 -0.00016 0.00000 -0.00169 -0.00169 2.89313 R2 2.06503 -0.00001 0.00000 0.00008 0.00008 2.06510 R3 2.06276 0.00018 0.00000 -0.00032 -0.00032 2.06244 R4 2.06660 -0.00009 0.00000 0.00049 0.00049 2.06709 R5 2.93603 -0.00067 0.00000 -0.00248 -0.00248 2.93355 R6 2.06962 -0.00034 0.00000 0.00051 0.00051 2.07013 R7 2.06616 0.00035 0.00000 0.00041 0.00041 2.06657 R8 2.89471 -0.00016 0.00000 -0.00172 -0.00172 2.89299 R9 2.06616 0.00035 0.00000 0.00045 0.00045 2.06661 R10 2.06962 -0.00033 0.00000 0.00048 0.00048 2.07010 R11 2.06503 -0.00001 0.00000 0.00007 0.00007 2.06510 R12 2.06275 0.00018 0.00000 -0.00026 -0.00026 2.06248 R13 2.06659 -0.00009 0.00000 0.00045 0.00045 2.06704 A1 1.92338 0.00006 0.00000 0.00114 0.00114 1.92452 A2 1.95194 0.00067 0.00000 -0.00082 -0.00082 1.95113 A3 1.95732 -0.00080 0.00000 0.00012 0.00012 1.95744 A4 1.87616 -0.00023 0.00000 -0.00017 -0.00017 1.87599 A5 1.87274 0.00027 0.00000 -0.00043 -0.00043 1.87230 A6 1.87856 0.00002 0.00000 0.00013 0.00013 1.87870 A7 2.03459 -0.00084 0.00000 -0.00179 -0.00193 2.03266 A8 1.89837 -0.00046 0.00000 -0.02367 -0.02365 1.87472 A9 1.88311 0.00099 0.00000 0.02711 0.02716 1.91026 A10 1.89502 0.00134 0.00000 0.00122 0.00103 1.89605 A11 1.90230 -0.00089 0.00000 -0.00271 -0.00285 1.89945 A12 1.84090 -0.00010 0.00000 0.00003 0.00022 1.84112 A13 2.03452 -0.00083 0.00000 -0.00181 -0.00195 2.03257 A14 1.90228 -0.00089 0.00000 -0.00254 -0.00268 1.89960 A15 1.89499 0.00134 0.00000 0.00115 0.00096 1.89596 A16 1.88315 0.00099 0.00000 0.02725 0.02729 1.91045 A17 1.89844 -0.00047 0.00000 -0.02388 -0.02386 1.87457 A18 1.84091 -0.00009 0.00000 0.00002 0.00021 1.84112 A19 1.92339 0.00006 0.00000 0.00108 0.00108 1.92447 A20 1.95189 0.00068 0.00000 -0.00063 -0.00063 1.95126 A21 1.95727 -0.00080 0.00000 -0.00001 -0.00001 1.95726 A22 1.87620 -0.00023 0.00000 -0.00017 -0.00017 1.87603 A23 1.87276 0.00027 0.00000 -0.00043 -0.00043 1.87233 A24 1.87860 0.00002 0.00000 0.00014 0.00014 1.87874 D1 3.12814 -0.00071 0.00000 0.00557 0.00556 3.13370 D2 -1.00646 0.00009 0.00000 -0.01348 -0.01337 -1.01983 D3 0.98225 0.00026 0.00000 -0.01141 -0.01151 0.97075 D4 -1.06922 -0.00052 0.00000 0.00560 0.00559 -1.06363 D5 1.07937 0.00029 0.00000 -0.01346 -0.01335 1.06602 D6 3.06809 0.00045 0.00000 -0.01138 -0.01148 3.05660 D7 1.04311 -0.00057 0.00000 0.00527 0.00526 1.04837 D8 -3.09149 0.00023 0.00000 -0.01378 -0.01367 -3.10516 D9 -1.10277 0.00040 0.00000 -0.01171 -0.01181 -1.11458 D10 0.37699 0.00096 0.00000 0.00000 0.00001 0.37700 D11 2.51288 0.00096 0.00000 0.03294 0.03292 2.54579 D12 -1.77335 0.00109 0.00000 0.03224 0.03226 -1.74109 D13 -1.77333 0.00109 0.00000 0.03189 0.03192 -1.74141 D14 0.36256 0.00109 0.00000 0.06483 0.06482 0.42738 D15 2.35952 0.00122 0.00000 0.06414 0.06417 2.42369 D16 2.51288 0.00096 0.00000 0.03263 0.03261 2.54549 D17 -1.63441 0.00096 0.00000 0.06556 0.06552 -1.56889 D18 0.36254 0.00109 0.00000 0.06487 0.06487 0.42741 D19 3.12815 -0.00071 0.00000 0.00550 0.00549 3.13363 D20 -1.06918 -0.00052 0.00000 0.00559 0.00558 -1.06360 D21 1.04312 -0.00057 0.00000 0.00531 0.00531 1.04842 D22 0.98230 0.00026 0.00000 -0.01180 -0.01191 0.97040 D23 3.06816 0.00045 0.00000 -0.01171 -0.01181 3.05635 D24 -1.10272 0.00040 0.00000 -0.01198 -0.01209 -1.11481 D25 -1.00648 0.00010 0.00000 -0.01383 -0.01372 -1.02020 D26 1.07937 0.00029 0.00000 -0.01373 -0.01362 1.06575 D27 -3.09151 0.00023 0.00000 -0.01401 -0.01390 -3.10541 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.052759 0.001800 NO RMS Displacement 0.016144 0.001200 NO Predicted change in Energy=-2.255837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102656 -0.124003 -0.024688 2 6 0 0.008658 0.070205 1.489835 3 6 0 1.427972 -0.070082 2.102785 4 6 0 2.606658 0.123959 1.145329 5 1 0 3.552254 0.011771 1.681507 6 1 0 2.598221 -0.610496 0.338050 7 1 0 2.607878 1.118098 0.689092 8 1 0 -1.141289 -0.011727 -0.345406 9 1 0 0.490795 0.610415 -0.572039 10 1 0 0.228552 -1.118157 -0.338506 11 1 0 1.521033 0.626126 2.940999 12 1 0 1.522756 -1.069651 2.540829 13 1 0 -0.375381 1.069699 1.721290 14 1 0 -0.665158 -0.626158 1.996756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530976 0.000000 3 C 2.621426 1.552367 0.000000 4 C 2.961555 2.621293 1.530906 0.000000 5 H 4.035828 3.549257 2.167198 1.092806 0.000000 6 H 2.768211 2.914756 2.185365 1.091418 1.761326 7 H 3.065827 2.914656 2.191456 1.093832 1.760878 8 H 1.092806 2.167302 3.549387 4.035816 5.112561 9 H 1.091397 2.185317 2.914800 2.768189 3.848295 10 H 1.093856 2.191663 2.914956 3.065943 4.050208 11 H 3.463288 2.168457 1.093604 2.157588 2.467714 12 H 3.180896 2.167108 1.095448 2.132362 2.454948 13 H 2.132544 1.095466 2.167192 3.180992 4.067814 14 H 2.157500 1.093581 2.168330 3.463002 4.277020 6 7 8 9 10 6 H 0.000000 7 H 1.763905 0.000000 8 H 3.848321 4.050056 0.000000 9 H 2.600025 2.515996 1.761285 0.000000 10 H 2.516104 3.423154 1.760881 1.763879 0.000000 11 H 3.076510 2.548403 4.277297 3.661021 3.932961 12 H 2.493930 3.064746 4.067763 3.684768 3.157196 13 H 3.684931 3.157153 2.455062 2.494105 3.064997 14 H 3.660764 3.932580 2.467782 3.076370 2.548378 11 12 13 14 11 H 0.000000 12 H 1.742355 0.000000 13 H 2.298006 2.975129 0.000000 14 H 2.690584 2.297753 1.742351 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1515705 5.1740914 4.0134265 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3324496409 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000512 -0.003241 0.001169 Rot= 1.000000 0.000257 -0.000000 -0.000570 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502184570 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664207 -0.003743238 0.000250248 2 6 0.000976586 0.006641940 0.000083836 3 6 -0.000720935 -0.006676269 -0.000683439 4 6 0.000282356 0.003765576 0.000658510 5 1 -0.000023212 -0.000013449 0.000004496 6 1 0.000000837 -0.000010195 -0.000059674 7 1 -0.000061542 -0.000032183 -0.000008234 8 1 0.000010594 0.000013336 0.000031170 9 1 0.000048591 0.000019643 -0.000061569 10 1 0.000042333 0.000043891 0.000058237 11 1 0.000074624 -0.000062859 -0.000061442 12 1 -0.000042328 -0.000040822 -0.000086808 13 1 0.000101284 0.000031409 -0.000046515 14 1 -0.000024982 0.000063220 -0.000078816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006676269 RMS 0.001689722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003334364 RMS 0.000717181 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.26D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 9.3113D-01 4.8188D-01 Trust test= 9.94D-01 RLast= 1.61D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00379 0.01214 0.03168 0.04239 Eigenvalues --- 0.04747 0.05349 0.05352 0.05563 0.05601 Eigenvalues --- 0.08451 0.08999 0.11178 0.12677 0.15217 Eigenvalues --- 0.15995 0.16000 0.16000 0.16020 0.16547 Eigenvalues --- 0.21952 0.25552 0.27638 0.29492 0.32070 Eigenvalues --- 0.33578 0.34076 0.34121 0.34124 0.34388 Eigenvalues --- 0.34390 0.34508 0.34544 0.34640 0.35472 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19257602D-06 EMin= 3.15621171D-03 Quartic linear search produced a step of 0.01785. Iteration 1 RMS(Cart)= 0.00116936 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 0.00023 -0.00003 0.00098 0.00095 2.89407 R2 2.06510 -0.00002 0.00000 -0.00007 -0.00007 2.06503 R3 2.06244 0.00007 -0.00001 0.00018 0.00018 2.06262 R4 2.06709 -0.00004 0.00001 -0.00015 -0.00014 2.06695 R5 2.93355 -0.00026 -0.00004 -0.00088 -0.00093 2.93262 R6 2.07013 -0.00002 0.00001 -0.00002 -0.00001 2.07012 R7 2.06657 -0.00006 0.00001 -0.00021 -0.00020 2.06636 R8 2.89299 0.00025 -0.00003 0.00101 0.00098 2.89397 R9 2.06661 -0.00008 0.00001 -0.00026 -0.00026 2.06636 R10 2.07010 -0.00000 0.00001 0.00003 0.00004 2.07013 R11 2.06510 -0.00002 0.00000 -0.00007 -0.00006 2.06504 R12 2.06248 0.00005 -0.00000 0.00013 0.00012 2.06260 R13 2.06704 -0.00003 0.00001 -0.00011 -0.00010 2.06694 A1 1.92452 -0.00002 0.00002 -0.00009 -0.00007 1.92445 A2 1.95113 0.00006 -0.00001 0.00033 0.00032 1.95144 A3 1.95744 -0.00008 0.00000 -0.00054 -0.00054 1.95690 A4 1.87599 -0.00000 -0.00000 0.00015 0.00015 1.87614 A5 1.87230 0.00006 -0.00001 0.00045 0.00044 1.87274 A6 1.87870 -0.00001 0.00000 -0.00026 -0.00026 1.87844 A7 2.03266 -0.00010 -0.00003 -0.00049 -0.00053 2.03213 A8 1.87472 0.00133 -0.00042 -0.00033 -0.00076 1.87396 A9 1.91026 -0.00131 0.00048 -0.00031 0.00017 1.91044 A10 1.89605 -0.00006 0.00002 -0.00077 -0.00075 1.89530 A11 1.89945 0.00017 -0.00005 0.00151 0.00145 1.90091 A12 1.84112 -0.00001 0.00000 0.00045 0.00046 1.84158 A13 2.03257 -0.00008 -0.00003 -0.00041 -0.00045 2.03212 A14 1.89960 0.00016 -0.00005 0.00129 0.00124 1.90084 A15 1.89596 -0.00007 0.00002 -0.00068 -0.00067 1.89529 A16 1.91045 -0.00132 0.00049 -0.00053 -0.00004 1.91041 A17 1.87457 0.00135 -0.00043 -0.00007 -0.00050 1.87408 A18 1.84112 -0.00000 0.00000 0.00046 0.00047 1.84159 A19 1.92447 -0.00001 0.00002 -0.00003 -0.00001 1.92446 A20 1.95126 0.00004 -0.00001 0.00015 0.00014 1.95140 A21 1.95726 -0.00006 -0.00000 -0.00038 -0.00038 1.95689 A22 1.87603 0.00000 -0.00000 0.00012 0.00012 1.87615 A23 1.87233 0.00005 -0.00001 0.00044 0.00043 1.87276 A24 1.87874 -0.00001 0.00000 -0.00028 -0.00028 1.87846 D1 3.13370 -0.00062 0.00010 -0.00061 -0.00051 3.13318 D2 -1.01983 0.00028 -0.00024 -0.00221 -0.00245 -1.02228 D3 0.97075 0.00032 -0.00021 -0.00202 -0.00222 0.96852 D4 -1.06363 -0.00060 0.00010 -0.00027 -0.00017 -1.06380 D5 1.06602 0.00030 -0.00024 -0.00187 -0.00211 1.06391 D6 3.05660 0.00034 -0.00020 -0.00168 -0.00188 3.05472 D7 1.04837 -0.00063 0.00009 -0.00076 -0.00067 1.04770 D8 -3.10516 0.00027 -0.00024 -0.00236 -0.00260 -3.10777 D9 -1.11458 0.00031 -0.00021 -0.00216 -0.00238 -1.11696 D10 0.37700 0.00333 0.00000 0.00000 -0.00000 0.37699 D11 2.54579 0.00163 0.00059 0.00006 0.00064 2.54644 D12 -1.74109 0.00167 0.00058 0.00092 0.00149 -1.73960 D13 -1.74141 0.00169 0.00057 0.00139 0.00196 -1.73946 D14 0.42738 -0.00001 0.00116 0.00144 0.00260 0.42998 D15 2.42369 0.00003 0.00115 0.00230 0.00345 2.42714 D16 2.54549 0.00164 0.00058 0.00047 0.00105 2.54654 D17 -1.56889 -0.00006 0.00117 0.00052 0.00169 -1.56720 D18 0.42741 -0.00002 0.00116 0.00138 0.00254 0.42995 D19 3.13363 -0.00062 0.00010 -0.00086 -0.00076 3.13287 D20 -1.06360 -0.00061 0.00010 -0.00063 -0.00053 -1.06413 D21 1.04842 -0.00064 0.00009 -0.00115 -0.00106 1.04737 D22 0.97040 0.00033 -0.00021 -0.00185 -0.00206 0.96833 D23 3.05635 0.00034 -0.00021 -0.00162 -0.00183 3.05452 D24 -1.11481 0.00031 -0.00022 -0.00214 -0.00236 -1.11717 D25 -1.02020 0.00028 -0.00024 -0.00209 -0.00233 -1.02253 D26 1.06575 0.00030 -0.00024 -0.00185 -0.00209 1.06366 D27 -3.10541 0.00027 -0.00025 -0.00238 -0.00262 -3.10803 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.003417 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-1.146330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101993 -0.124115 -0.024508 2 6 0 0.008597 0.070110 1.490572 3 6 0 1.427480 -0.070195 2.103276 4 6 0 2.606100 0.124147 1.144969 5 1 0 3.551925 0.012760 1.680841 6 1 0 2.597786 -0.610522 0.337798 7 1 0 2.606070 1.118019 0.688274 8 1 0 -1.140541 -0.012417 -0.345572 9 1 0 0.491479 0.610404 -0.571889 10 1 0 0.230175 -1.118064 -0.337695 11 1 0 1.521589 0.624935 2.942092 12 1 0 1.522132 -1.070528 2.539649 13 1 0 -0.373931 1.070454 1.720835 14 1 0 -0.666575 -0.624987 1.997193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531476 0.000000 3 C 2.621004 1.551877 0.000000 4 C 2.960249 2.620950 1.531426 0.000000 5 H 4.034608 3.548896 2.167625 1.092772 0.000000 6 H 2.767067 2.914797 2.185974 1.091482 1.761427 7 H 3.063423 2.913531 2.191611 1.093780 1.761087 8 H 1.092767 2.167660 3.548933 4.034560 5.111381 9 H 1.091491 2.186055 2.914759 2.766888 3.846855 10 H 1.093781 2.191670 2.913746 3.063724 4.048120 11 H 3.463785 2.168844 1.093468 2.157916 2.467342 12 H 3.179368 2.166196 1.095467 2.132456 2.455835 13 H 2.132409 1.095462 2.166200 3.179261 4.066037 14 H 2.157986 1.093473 2.168897 3.463797 4.278147 6 7 8 9 10 6 H 0.000000 7 H 1.763734 0.000000 8 H 3.847052 4.047693 0.000000 9 H 2.598984 2.513400 1.761424 0.000000 10 H 2.513856 3.420170 1.761074 1.763726 0.000000 11 H 3.076833 2.549299 4.278070 3.661884 3.932277 12 H 2.493349 3.064678 4.066193 3.683673 3.154445 13 H 3.683690 3.154180 2.455674 2.493424 3.064654 14 H 3.661947 3.932118 2.467475 3.076925 2.549312 11 12 13 14 11 H 0.000000 12 H 1.742571 0.000000 13 H 2.298467 2.974780 0.000000 14 H 2.691319 2.298521 1.742566 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1431409 5.1779970 4.0148976 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3379843216 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000130 -0.000110 0.000296 Rot= 1.000000 -0.000006 -0.000001 -0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502185830 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627842 -0.003744357 0.000447143 2 6 0.000938193 0.007015850 -0.000309182 3 6 -0.000413862 -0.007009744 -0.000893544 4 6 0.000100637 0.003737313 0.000760310 5 1 -0.000014757 -0.000001297 0.000007712 6 1 -0.000013121 0.000002165 0.000004872 7 1 -0.000016145 0.000008007 0.000004646 8 1 0.000001155 0.000001480 0.000018014 9 1 0.000001010 -0.000002076 0.000017663 10 1 0.000005865 -0.000008629 0.000012298 11 1 0.000018591 -0.000010968 -0.000022294 12 1 0.000015924 -0.000011765 -0.000007936 13 1 -0.000004560 0.000013675 -0.000009301 14 1 0.000008911 0.000010346 -0.000030400 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015850 RMS 0.001755798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003390596 RMS 0.000725838 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 7 out of 101 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= -1.26D-06 DEPred=-1.15D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 9.3113D-01 3.1452D-02 Trust test= 1.10D+00 RLast= 1.05D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00315 0.00379 0.01226 0.03180 0.04235 Eigenvalues --- 0.04749 0.05352 0.05358 0.05564 0.05591 Eigenvalues --- 0.07880 0.08994 0.11287 0.12679 0.15058 Eigenvalues --- 0.15983 0.16000 0.16000 0.16073 0.16546 Eigenvalues --- 0.21957 0.25855 0.26185 0.29499 0.32063 Eigenvalues --- 0.33503 0.34018 0.34121 0.34132 0.34388 Eigenvalues --- 0.34394 0.34509 0.34544 0.34793 0.35526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17074462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07013 -0.07013 Iteration 1 RMS(Cart)= 0.00010813 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89407 0.00004 0.00007 0.00012 0.00018 2.89425 R2 2.06503 -0.00001 -0.00001 -0.00002 -0.00003 2.06500 R3 2.06262 -0.00001 0.00001 -0.00004 -0.00002 2.06259 R4 2.06695 0.00001 -0.00001 0.00002 0.00001 2.06696 R5 2.93262 -0.00006 -0.00006 -0.00022 -0.00028 2.93234 R6 2.07012 0.00001 -0.00000 0.00004 0.00004 2.07017 R7 2.06636 -0.00003 -0.00001 -0.00007 -0.00009 2.06628 R8 2.89397 0.00003 0.00007 0.00009 0.00016 2.89413 R9 2.06636 -0.00002 -0.00002 -0.00006 -0.00007 2.06628 R10 2.07013 0.00001 0.00000 0.00003 0.00003 2.07017 R11 2.06504 -0.00001 -0.00000 -0.00003 -0.00003 2.06501 R12 2.06260 -0.00001 0.00001 -0.00003 -0.00002 2.06259 R13 2.06694 0.00000 -0.00001 0.00002 0.00001 2.06695 A1 1.92445 -0.00001 -0.00001 -0.00010 -0.00010 1.92435 A2 1.95144 -0.00001 0.00002 -0.00010 -0.00007 1.95137 A3 1.95690 -0.00002 -0.00004 -0.00009 -0.00013 1.95677 A4 1.87614 0.00002 0.00001 0.00012 0.00013 1.87627 A5 1.87274 0.00002 0.00003 0.00010 0.00013 1.87287 A6 1.87844 0.00001 -0.00002 0.00009 0.00007 1.87851 A7 2.03213 0.00003 -0.00004 0.00008 0.00004 2.03217 A8 1.87396 0.00131 -0.00005 -0.00010 -0.00015 1.87381 A9 1.91044 -0.00133 0.00001 -0.00023 -0.00022 1.91022 A10 1.89530 -0.00003 -0.00005 0.00013 0.00007 1.89537 A11 1.90091 0.00006 0.00010 0.00009 0.00019 1.90110 A12 1.84158 -0.00001 0.00003 0.00003 0.00006 1.84164 A13 2.03212 0.00002 -0.00003 0.00005 0.00002 2.03214 A14 1.90084 0.00006 0.00009 0.00014 0.00023 1.90106 A15 1.89529 -0.00003 -0.00005 0.00011 0.00007 1.89536 A16 1.91041 -0.00132 -0.00000 -0.00016 -0.00016 1.91025 A17 1.87408 0.00131 -0.00003 -0.00017 -0.00021 1.87387 A18 1.84159 -0.00001 0.00003 0.00002 0.00005 1.84164 A19 1.92446 -0.00002 -0.00000 -0.00012 -0.00012 1.92434 A20 1.95140 -0.00001 0.00001 -0.00005 -0.00004 1.95137 A21 1.95689 -0.00002 -0.00003 -0.00014 -0.00016 1.95672 A22 1.87615 0.00002 0.00001 0.00013 0.00014 1.87628 A23 1.87276 0.00002 0.00003 0.00010 0.00013 1.87289 A24 1.87846 0.00001 -0.00002 0.00010 0.00008 1.87854 D1 3.13318 -0.00067 -0.00004 -0.00009 -0.00013 3.13305 D2 -1.02228 0.00033 -0.00017 0.00005 -0.00012 -1.02241 D3 0.96852 0.00034 -0.00016 -0.00009 -0.00024 0.96828 D4 -1.06380 -0.00067 -0.00001 -0.00007 -0.00008 -1.06389 D5 1.06391 0.00033 -0.00015 0.00007 -0.00008 1.06384 D6 3.05472 0.00034 -0.00013 -0.00006 -0.00020 3.05452 D7 1.04770 -0.00067 -0.00005 -0.00009 -0.00014 1.04756 D8 -3.10777 0.00033 -0.00018 0.00005 -0.00013 -3.10790 D9 -1.11696 0.00034 -0.00017 -0.00008 -0.00025 -1.11721 D10 0.37699 0.00339 -0.00000 0.00000 0.00000 0.37699 D11 2.54644 0.00167 0.00005 -0.00006 -0.00001 2.54642 D12 -1.73960 0.00168 0.00010 0.00010 0.00021 -1.73939 D13 -1.73946 0.00168 0.00014 -0.00002 0.00011 -1.73935 D14 0.42998 -0.00004 0.00018 -0.00008 0.00010 0.43008 D15 2.42714 -0.00003 0.00024 0.00008 0.00032 2.42745 D16 2.54654 0.00167 0.00007 -0.00017 -0.00010 2.54644 D17 -1.56720 -0.00005 0.00012 -0.00023 -0.00011 -1.56731 D18 0.42995 -0.00004 0.00018 -0.00007 0.00011 0.43006 D19 3.13287 -0.00067 -0.00005 0.00001 -0.00004 3.13282 D20 -1.06413 -0.00067 -0.00004 0.00006 0.00002 -1.06411 D21 1.04737 -0.00067 -0.00007 0.00005 -0.00002 1.04735 D22 0.96833 0.00034 -0.00014 -0.00009 -0.00023 0.96810 D23 3.05452 0.00034 -0.00013 -0.00004 -0.00016 3.05436 D24 -1.11717 0.00034 -0.00017 -0.00004 -0.00021 -1.11737 D25 -1.02253 0.00033 -0.00016 0.00006 -0.00010 -1.02263 D26 1.06366 0.00033 -0.00015 0.00011 -0.00004 1.06362 D27 -3.10803 0.00033 -0.00018 0.00010 -0.00008 -3.10811 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.535483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5519 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0935 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2628 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8095 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.1223 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4947 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3002 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4326 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.37 -DE/DX = 0.0013 ! ! A9 A(1,2,14) 109.46 -DE/DX = -0.0013 ! ! A10 A(3,2,13) 108.5927 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9139 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.5146 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4319 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.91 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.5921 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4583 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.3767 -DE/DX = 0.0013 ! ! A18 A(11,3,12) 105.5151 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2633 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8071 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1214 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4953 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3012 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6279 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.5183 -DE/DX = -0.0007 ! ! D2 D(8,1,2,13) -58.5725 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 55.4923 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -60.9514 -DE/DX = -0.0007 ! ! D5 D(9,1,2,13) 60.9578 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 175.0226 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 60.0289 -DE/DX = -0.0007 ! ! D8 D(10,1,2,13) -178.0619 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -63.997 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 21.6002 -DE/DX = 0.0034 ! ! D11 D(1,2,3,11) 145.9 -DE/DX = 0.0017 ! ! D12 D(1,2,3,12) -99.6715 -DE/DX = 0.0017 ! ! D13 D(13,2,3,4) -99.6637 -DE/DX = 0.0017 ! ! D14 D(13,2,3,11) 24.6362 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 139.0646 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 145.9061 -DE/DX = 0.0017 ! ! D17 D(14,2,3,11) -89.794 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 24.6344 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5001 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -60.9701 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 60.0098 -DE/DX = -0.0007 ! ! D22 D(11,3,4,5) 55.4814 -DE/DX = 0.0003 ! ! D23 D(11,3,4,6) 175.0112 -DE/DX = 0.0003 ! ! D24 D(11,3,4,7) -64.0089 -DE/DX = 0.0003 ! ! D25 D(12,3,4,5) -58.5867 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 60.9432 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) -178.077 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838018 RMS(Int)= 0.00637499 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00637492 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637492 Iteration 1 RMS(Cart)= 0.00552451 RMS(Int)= 0.00420021 Iteration 2 RMS(Cart)= 0.00364130 RMS(Int)= 0.00464830 Iteration 3 RMS(Cart)= 0.00239964 RMS(Int)= 0.00534349 Iteration 4 RMS(Cart)= 0.00158124 RMS(Int)= 0.00591699 Iteration 5 RMS(Cart)= 0.00104189 RMS(Int)= 0.00633105 Iteration 6 RMS(Cart)= 0.00068649 RMS(Int)= 0.00661650 Iteration 7 RMS(Cart)= 0.00045231 RMS(Int)= 0.00680933 Iteration 8 RMS(Cart)= 0.00029801 RMS(Int)= 0.00693825 Iteration 9 RMS(Cart)= 0.00019635 RMS(Int)= 0.00702397 Iteration 10 RMS(Cart)= 0.00012937 RMS(Int)= 0.00708077 Iteration 11 RMS(Cart)= 0.00008523 RMS(Int)= 0.00711832 Iteration 12 RMS(Cart)= 0.00005616 RMS(Int)= 0.00714313 Iteration 13 RMS(Cart)= 0.00003700 RMS(Int)= 0.00715949 Iteration 14 RMS(Cart)= 0.00002438 RMS(Int)= 0.00717028 Iteration 15 RMS(Cart)= 0.00001606 RMS(Int)= 0.00717740 Iteration 16 RMS(Cart)= 0.00001058 RMS(Int)= 0.00718209 Iteration 17 RMS(Cart)= 0.00000697 RMS(Int)= 0.00718518 Iteration 18 RMS(Cart)= 0.00000459 RMS(Int)= 0.00718722 Iteration 19 RMS(Cart)= 0.00000303 RMS(Int)= 0.00718856 Iteration 20 RMS(Cart)= 0.00000199 RMS(Int)= 0.00718945 Iteration 21 RMS(Cart)= 0.00000131 RMS(Int)= 0.00719003 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.00719041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109200 -0.138522 -0.024647 2 6 0 0.012328 0.084538 1.485743 3 6 0 1.428441 -0.084577 2.097264 4 6 0 2.611131 0.138534 1.150124 5 1 0 3.554621 0.015761 1.687601 6 1 0 2.608881 -0.574533 0.323732 7 1 0 2.610128 1.144220 0.719969 8 1 0 -1.147321 -0.015519 -0.342917 9 1 0 0.494039 0.574436 -0.589620 10 1 0 0.204394 -1.144257 -0.318935 11 1 0 1.535655 0.602480 2.941104 12 1 0 1.505216 -1.089682 2.526207 13 1 0 -0.352564 1.089642 1.723955 14 1 0 -0.675456 -0.602519 1.986254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531601 0.000000 3 C 2.621021 1.551752 0.000000 4 C 2.976079 2.620942 1.531538 0.000000 5 H 4.047119 3.548706 2.167609 1.092761 0.000000 6 H 2.774786 2.920057 2.186072 1.091509 1.761535 7 H 3.097519 2.908247 2.191636 1.093818 1.761192 8 H 1.092759 2.167670 3.548774 4.047081 5.121741 9 H 1.091513 2.186133 2.920060 2.774671 3.855518 10 H 1.093823 2.191732 2.908475 3.097752 4.073799 11 H 3.471356 2.169531 1.093439 2.139978 2.447801 12 H 3.165106 2.165657 1.095501 2.150621 2.474939 13 H 2.150632 1.095502 2.165671 3.165024 4.052238 14 H 2.140014 1.093437 2.169556 3.471301 4.285442 6 7 8 9 10 6 H 0.000000 7 H 1.763836 0.000000 8 H 3.855642 4.073469 0.000000 9 H 2.574277 2.552942 1.761525 0.000000 10 H 2.553265 3.479081 1.761182 1.763823 0.000000 11 H 3.063953 2.526146 4.285450 3.681272 3.930801 12 H 2.516814 3.077929 4.052364 3.674255 3.128889 13 H 3.674270 3.128660 2.474869 2.516903 3.077971 14 H 3.681255 3.930603 2.447910 3.063996 2.526165 11 12 13 14 11 H 0.000000 12 H 1.742549 0.000000 13 H 2.298728 2.973955 0.000000 14 H 2.693098 2.298740 1.742547 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2045763 5.1381094 4.0078855 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2651886085 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.16D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000703 -0.003713 -0.001619 Rot= 1.000000 0.000287 0.000000 -0.000656 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502610056 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059826 -0.000956316 0.000241912 2 6 0.000582733 0.003504073 0.000261937 3 6 -0.000585806 -0.003507226 -0.000253776 4 6 -0.000220135 0.000957881 0.000125635 5 1 -0.000003857 -0.000021809 -0.000027551 6 1 0.000301019 0.000038896 -0.000284909 7 1 -0.000432256 -0.000009563 0.000210606 8 1 0.000020061 0.000022034 -0.000011611 9 1 -0.000000603 -0.000037540 -0.000409224 10 1 0.000139077 0.000011530 0.000461327 11 1 -0.001592873 -0.000518672 0.001078803 12 1 0.001521872 -0.000069631 -0.001298994 13 1 -0.000096842 0.000068565 -0.001996567 14 1 0.000307784 0.000517778 0.001902414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003507226 RMS 0.001024952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356007 RMS 0.000656788 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00315 0.00379 0.01225 0.03185 0.04237 Eigenvalues --- 0.04743 0.05352 0.05358 0.05565 0.05592 Eigenvalues --- 0.07856 0.08995 0.11309 0.12675 0.15052 Eigenvalues --- 0.15983 0.16000 0.16000 0.16072 0.16545 Eigenvalues --- 0.21958 0.25858 0.26155 0.29499 0.32080 Eigenvalues --- 0.33505 0.34019 0.34121 0.34132 0.34388 Eigenvalues --- 0.34394 0.34509 0.34544 0.34793 0.35539 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.28560956D-04 EMin= 3.14873672D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01599442 RMS(Int)= 0.00024734 Iteration 2 RMS(Cart)= 0.00027024 RMS(Int)= 0.00007360 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007360 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89431 -0.00015 0.00000 -0.00025 -0.00025 2.89406 R2 2.06501 -0.00001 0.00000 -0.00011 -0.00011 2.06490 R3 2.06266 0.00019 0.00000 -0.00033 -0.00033 2.06233 R4 2.06703 -0.00009 0.00000 0.00045 0.00045 2.06748 R5 2.93239 -0.00076 0.00000 -0.00442 -0.00442 2.92796 R6 2.07020 -0.00034 0.00000 0.00065 0.00065 2.07085 R7 2.06630 0.00035 0.00000 -0.00010 -0.00010 2.06620 R8 2.89419 -0.00015 0.00000 -0.00037 -0.00037 2.89382 R9 2.06630 0.00035 0.00000 -0.00002 -0.00002 2.06628 R10 2.07020 -0.00034 0.00000 0.00059 0.00059 2.07078 R11 2.06502 -0.00001 0.00000 -0.00013 -0.00013 2.06489 R12 2.06265 0.00019 0.00000 -0.00027 -0.00027 2.06239 R13 2.06702 -0.00009 0.00000 0.00041 0.00041 2.06742 A1 1.92432 0.00006 0.00000 0.00060 0.00060 1.92492 A2 1.95137 0.00066 0.00000 -0.00090 -0.00090 1.95047 A3 1.95679 -0.00080 0.00000 -0.00100 -0.00100 1.95579 A4 1.87628 -0.00022 0.00000 0.00050 0.00050 1.87678 A5 1.87287 0.00028 0.00000 0.00048 0.00048 1.87334 A6 1.87851 0.00003 0.00000 0.00043 0.00043 1.87894 A7 2.03215 -0.00091 0.00000 -0.00212 -0.00226 2.02989 A8 1.89824 -0.00034 0.00000 -0.02378 -0.02377 1.87447 A9 1.88597 0.00091 0.00000 0.02540 0.02545 1.91141 A10 1.89470 0.00136 0.00000 0.00146 0.00127 1.89596 A11 1.90198 -0.00086 0.00000 -0.00139 -0.00152 1.90046 A12 1.84154 -0.00010 0.00000 0.00070 0.00087 1.84241 A13 2.03212 -0.00090 0.00000 -0.00222 -0.00237 2.02976 A14 1.90194 -0.00086 0.00000 -0.00116 -0.00130 1.90065 A15 1.89468 0.00135 0.00000 0.00140 0.00121 1.89589 A16 1.88599 0.00091 0.00000 0.02571 0.02575 1.91174 A17 1.89830 -0.00034 0.00000 -0.02413 -0.02412 1.87418 A18 1.84155 -0.00010 0.00000 0.00068 0.00085 1.84240 A19 1.92431 0.00006 0.00000 0.00048 0.00048 1.92479 A20 1.95137 0.00066 0.00000 -0.00062 -0.00062 1.95075 A21 1.95674 -0.00080 0.00000 -0.00121 -0.00121 1.95553 A22 1.87629 -0.00022 0.00000 0.00052 0.00052 1.87682 A23 1.87289 0.00028 0.00000 0.00048 0.00048 1.87337 A24 1.87854 0.00003 0.00000 0.00045 0.00045 1.87899 D1 3.12062 -0.00076 0.00000 0.00480 0.00478 3.12541 D2 -1.01629 0.00011 0.00000 -0.01413 -0.01403 -1.03031 D3 0.97460 0.00030 0.00000 -0.01227 -0.01236 0.96223 D4 -1.07632 -0.00057 0.00000 0.00525 0.00523 -1.07109 D5 1.06995 0.00031 0.00000 -0.01369 -0.01358 1.05637 D6 3.06084 0.00049 0.00000 -0.01182 -0.01192 3.04892 D7 1.03514 -0.00063 0.00000 0.00445 0.00443 1.03958 D8 -3.10177 0.00025 0.00000 -0.01449 -0.01438 -3.11614 D9 -1.11088 0.00043 0.00000 -0.01262 -0.01272 -1.12360 D10 0.43982 0.00121 0.00000 0.00000 0.00000 0.43982 D11 2.57748 0.00107 0.00000 0.03167 0.03165 2.60913 D12 -1.70834 0.00122 0.00000 0.03260 0.03262 -1.67573 D13 -1.70830 0.00122 0.00000 0.03201 0.03203 -1.67627 D14 0.42936 0.00108 0.00000 0.06368 0.06368 0.49304 D15 2.42673 0.00122 0.00000 0.06461 0.06464 2.49137 D16 2.57750 0.00107 0.00000 0.03115 0.03113 2.60863 D17 -1.56803 0.00093 0.00000 0.06281 0.06278 -1.50525 D18 0.42934 0.00108 0.00000 0.06374 0.06374 0.49308 D19 3.12039 -0.00076 0.00000 0.00508 0.00506 3.12545 D20 -1.07654 -0.00057 0.00000 0.00565 0.00563 -1.07091 D21 1.03493 -0.00063 0.00000 0.00493 0.00491 1.03984 D22 0.97442 0.00030 0.00000 -0.01247 -0.01256 0.96185 D23 3.06067 0.00048 0.00000 -0.01189 -0.01199 3.04868 D24 -1.11105 0.00043 0.00000 -0.01261 -0.01271 -1.12376 D25 -1.01651 0.00012 0.00000 -0.01429 -0.01418 -1.03069 D26 1.06974 0.00031 0.00000 -0.01372 -0.01360 1.05614 D27 -3.10198 0.00025 0.00000 -0.01443 -0.01432 -3.11630 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.052074 0.001800 NO RMS Displacement 0.016035 0.001200 NO Predicted change in Energy=-2.196676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105242 -0.142476 -0.022144 2 6 0 0.012422 0.082918 1.488071 3 6 0 1.426698 -0.082703 2.098866 4 6 0 2.606535 0.142379 1.148956 5 1 0 3.551758 0.017482 1.682747 6 1 0 2.600418 -0.568059 0.320507 7 1 0 2.603750 1.149770 0.722267 8 1 0 -1.141889 -0.017592 -0.344265 9 1 0 0.501966 0.568000 -0.585648 10 1 0 0.207326 -1.149841 -0.312814 11 1 0 1.519952 0.582423 2.961710 12 1 0 1.518147 -1.098544 2.499501 13 1 0 -0.342138 1.098678 1.696398 14 1 0 -0.679409 -0.582433 2.011681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531469 0.000000 3 C 2.617077 1.549411 0.000000 4 C 2.967549 2.616860 1.531341 0.000000 5 H 4.038055 3.545290 2.167734 1.092694 0.000000 6 H 2.760277 2.912851 2.185349 1.091369 1.761704 7 H 3.092359 2.905101 2.190769 1.094033 1.761624 8 H 1.092701 2.167946 3.545527 4.038066 5.112761 9 H 1.091336 2.185239 2.912930 2.760293 3.840563 10 H 1.094063 2.191088 2.905486 3.092378 4.065726 11 H 3.474207 2.166509 1.093430 2.158791 2.466402 12 H 3.147722 2.164729 1.095812 2.132709 2.459303 13 H 2.133066 1.095847 2.164814 3.147836 4.041237 14 H 2.158628 1.093385 2.166337 3.473769 4.286125 6 7 8 9 10 6 H 0.000000 7 H 1.764187 0.000000 8 H 3.840547 4.065715 0.000000 9 H 2.552499 2.542950 1.761659 0.000000 10 H 2.542923 3.478857 1.761636 1.764152 0.000000 11 H 3.076844 2.551785 4.286593 3.690563 3.930169 12 H 2.490128 3.064639 4.041195 3.650773 3.103224 13 H 3.650989 3.103192 2.459668 2.490354 3.065074 14 H 3.690196 3.929663 2.466458 3.076567 2.551770 11 12 13 14 11 H 0.000000 12 H 1.743356 0.000000 13 H 2.309742 2.988882 0.000000 14 H 2.663950 2.309457 1.743356 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1862442 5.1635663 4.0218765 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3775728499 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000630 -0.003115 0.001460 Rot= 1.000000 0.000256 0.000001 -0.000542 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502828802 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672803 -0.003906873 0.000740612 2 6 0.000960637 0.007268717 -0.000555063 3 6 -0.000258395 -0.007325624 -0.001124668 4 6 -0.000048622 0.003958011 0.001004234 5 1 0.000040073 0.000003108 -0.000034032 6 1 0.000038223 -0.000003940 -0.000037842 7 1 0.000021094 -0.000044400 -0.000030481 8 1 -0.000001240 -0.000002230 -0.000032106 9 1 0.000010903 0.000014465 -0.000084158 10 1 -0.000000044 0.000060057 -0.000005554 11 1 -0.000028642 0.000020964 0.000080650 12 1 -0.000060421 0.000018166 -0.000023650 13 1 0.000067644 -0.000038342 -0.000007397 14 1 -0.000068407 -0.000022079 0.000109456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325624 RMS 0.001839124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528187 RMS 0.000756087 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.20D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 9.3113D-01 4.7483D-01 Trust test= 9.96D-01 RLast= 1.58D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00379 0.01240 0.03192 0.04234 Eigenvalues --- 0.04752 0.05362 0.05368 0.05565 0.05592 Eigenvalues --- 0.07826 0.08971 0.11368 0.12664 0.15093 Eigenvalues --- 0.15963 0.16000 0.16000 0.16055 0.16532 Eigenvalues --- 0.21957 0.25804 0.26185 0.29499 0.32069 Eigenvalues --- 0.33446 0.34022 0.34121 0.34132 0.34388 Eigenvalues --- 0.34394 0.34509 0.34544 0.34781 0.35510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.39679596D-07 EMin= 3.14674411D-03 Quartic linear search produced a step of 0.01813. Iteration 1 RMS(Cart)= 0.00082767 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89406 0.00001 -0.00000 0.00001 0.00000 2.89406 R2 2.06490 0.00001 -0.00000 0.00003 0.00002 2.06493 R3 2.06233 0.00006 -0.00001 0.00015 0.00014 2.06247 R4 2.06748 -0.00005 0.00001 -0.00014 -0.00014 2.06734 R5 2.92796 0.00002 -0.00008 0.00021 0.00013 2.92809 R6 2.07085 -0.00006 0.00001 -0.00016 -0.00015 2.07070 R7 2.06620 0.00011 -0.00000 0.00030 0.00030 2.06650 R8 2.89382 0.00005 -0.00001 0.00015 0.00014 2.89395 R9 2.06628 0.00007 -0.00000 0.00021 0.00021 2.06649 R10 2.07078 -0.00003 0.00001 -0.00009 -0.00008 2.07071 R11 2.06489 0.00002 -0.00000 0.00005 0.00005 2.06494 R12 2.06239 0.00003 -0.00000 0.00007 0.00006 2.06245 R13 2.06742 -0.00003 0.00001 -0.00008 -0.00007 2.06735 A1 1.92492 0.00003 0.00001 0.00023 0.00024 1.92516 A2 1.95047 0.00008 -0.00002 0.00035 0.00033 1.95080 A3 1.95579 0.00000 -0.00002 0.00010 0.00008 1.95587 A4 1.87678 -0.00005 0.00001 -0.00025 -0.00024 1.87654 A5 1.87334 -0.00002 0.00001 -0.00014 -0.00013 1.87321 A6 1.87894 -0.00005 0.00001 -0.00032 -0.00032 1.87862 A7 2.02989 -0.00008 -0.00004 -0.00032 -0.00036 2.02953 A8 1.87447 0.00141 -0.00043 0.00016 -0.00027 1.87420 A9 1.91141 -0.00130 0.00046 0.00052 0.00098 1.91239 A10 1.89596 -0.00004 0.00002 -0.00055 -0.00053 1.89543 A11 1.90046 0.00007 -0.00003 0.00020 0.00017 1.90063 A12 1.84241 -0.00003 0.00002 0.00001 0.00003 1.84244 A13 2.02976 -0.00004 -0.00004 -0.00016 -0.00020 2.02956 A14 1.90065 0.00005 -0.00002 -0.00012 -0.00014 1.90051 A15 1.89589 -0.00006 0.00002 -0.00046 -0.00044 1.89545 A16 1.91174 -0.00133 0.00047 0.00012 0.00058 1.91233 A17 1.87418 0.00143 -0.00044 0.00061 0.00018 1.87435 A18 1.84240 -0.00002 0.00002 0.00002 0.00004 1.84244 A19 1.92479 0.00005 0.00001 0.00037 0.00038 1.92517 A20 1.95075 0.00004 -0.00001 0.00005 0.00004 1.95079 A21 1.95553 0.00004 -0.00002 0.00037 0.00035 1.95588 A22 1.87682 -0.00005 0.00001 -0.00031 -0.00030 1.87652 A23 1.87337 -0.00004 0.00001 -0.00016 -0.00015 1.87322 A24 1.87899 -0.00005 0.00001 -0.00037 -0.00036 1.87863 D1 3.12541 -0.00069 0.00009 -0.00077 -0.00068 3.12472 D2 -1.03031 0.00030 -0.00025 -0.00158 -0.00184 -1.03215 D3 0.96223 0.00036 -0.00022 -0.00123 -0.00145 0.96078 D4 -1.07109 -0.00068 0.00009 -0.00071 -0.00061 -1.07171 D5 1.05637 0.00031 -0.00025 -0.00152 -0.00177 1.05461 D6 3.04892 0.00037 -0.00022 -0.00117 -0.00139 3.04753 D7 1.03958 -0.00069 0.00008 -0.00081 -0.00073 1.03884 D8 -3.11614 0.00031 -0.00026 -0.00163 -0.00189 -3.11803 D9 -1.12360 0.00037 -0.00023 -0.00127 -0.00150 -1.12510 D10 0.43982 0.00353 0.00000 0.00000 0.00000 0.43982 D11 2.60913 0.00175 0.00057 -0.00006 0.00052 2.60964 D12 -1.67573 0.00172 0.00059 -0.00034 0.00025 -1.67547 D13 -1.67627 0.00176 0.00058 0.00045 0.00103 -1.67524 D14 0.49304 -0.00002 0.00115 0.00039 0.00155 0.49458 D15 2.49137 -0.00005 0.00117 0.00011 0.00128 2.49265 D16 2.60863 0.00178 0.00056 0.00062 0.00119 2.60982 D17 -1.50525 0.00001 0.00114 0.00057 0.00170 -1.50355 D18 0.49308 -0.00003 0.00116 0.00028 0.00144 0.49452 D19 3.12545 -0.00069 0.00009 -0.00136 -0.00127 3.12418 D20 -1.07091 -0.00070 0.00010 -0.00147 -0.00137 -1.07227 D21 1.03984 -0.00071 0.00009 -0.00165 -0.00156 1.03828 D22 0.96185 0.00038 -0.00023 -0.00118 -0.00141 0.96044 D23 3.04868 0.00037 -0.00022 -0.00129 -0.00151 3.04717 D24 -1.12376 0.00036 -0.00023 -0.00147 -0.00170 -1.12546 D25 -1.03069 0.00031 -0.00026 -0.00158 -0.00184 -1.03253 D26 1.05614 0.00031 -0.00025 -0.00170 -0.00194 1.05420 D27 -3.11630 0.00030 -0.00026 -0.00188 -0.00213 -3.11843 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002391 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-3.924415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104945 -0.142302 -0.021973 2 6 0 0.012255 0.082841 1.488316 3 6 0 1.426616 -0.082981 2.099032 4 6 0 2.606276 0.142350 1.148843 5 1 0 3.551856 0.018682 1.682341 6 1 0 2.600773 -0.568774 0.320936 7 1 0 2.602815 1.149208 0.721001 8 1 0 -1.141555 -0.018117 -0.344526 9 1 0 0.501871 0.568575 -0.585541 10 1 0 0.208391 -1.149285 -0.312872 11 1 0 1.519616 0.581668 2.962410 12 1 0 1.517684 -1.099060 2.499039 13 1 0 -0.341298 1.098946 1.696248 14 1 0 -0.680060 -0.581753 2.012580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531470 0.000000 3 C 2.616842 1.549479 0.000000 4 C 2.966911 2.616816 1.531415 0.000000 5 H 4.037673 3.545495 2.168090 1.092719 0.000000 6 H 2.760503 2.913383 2.185467 1.091402 1.761559 7 H 3.090627 2.904635 2.191050 1.093994 1.761517 8 H 1.092713 2.168129 3.545516 4.037591 5.112500 9 H 1.091412 2.185531 2.913179 2.760123 3.840323 10 H 1.093991 2.191091 2.904884 3.091082 4.064945 11 H 3.474173 2.166545 1.093540 2.159364 2.466887 12 H 3.147033 2.164432 1.095772 2.132876 2.460529 13 H 2.132801 1.095767 2.164418 3.146890 4.040274 14 H 2.159464 1.093545 2.166640 3.474244 4.287039 6 7 8 9 10 6 H 0.000000 7 H 1.763950 0.000000 8 H 3.840714 4.064271 0.000000 9 H 2.553557 2.541290 1.761574 0.000000 10 H 2.542085 3.476381 1.761504 1.763950 0.000000 11 H 3.077304 2.553298 4.286887 3.691061 3.929756 12 H 2.489662 3.064904 4.040526 3.650687 3.102195 13 H 3.650829 3.101843 2.460284 2.489736 3.064842 14 H 3.691300 3.929589 2.467107 3.077410 2.553266 11 12 13 14 11 H 0.000000 12 H 1.743435 0.000000 13 H 2.309490 2.988565 0.000000 14 H 2.663513 2.309616 1.743438 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1823532 5.1651974 4.0224158 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3783516856 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000070 0.000086 0.000141 Rot= 1.000000 -0.000032 -0.000003 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502829232 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731267 -0.003926592 0.000697110 2 6 0.001036262 0.007337858 -0.000544793 3 6 -0.000311220 -0.007327361 -0.001120048 4 6 -0.000011754 0.003918388 0.001007192 5 1 0.000009737 -0.000000840 -0.000006852 6 1 0.000011216 -0.000005607 -0.000014677 7 1 -0.000002128 -0.000006112 -0.000002267 8 1 -0.000005329 0.000001284 -0.000011753 9 1 -0.000002998 0.000004435 -0.000010098 10 1 0.000001835 0.000003975 -0.000005948 11 1 0.000004296 -0.000008597 0.000005193 12 1 -0.000005404 0.000001031 -0.000003808 13 1 0.000004896 0.000001723 0.000013098 14 1 0.000001857 0.000006416 -0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.007337858 RMS 0.001845618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573833 RMS 0.000764995 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 8 out of 101 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= -4.31D-07 DEPred=-3.92D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.58D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00295 0.00379 0.01249 0.03275 0.04235 Eigenvalues --- 0.04754 0.05351 0.05365 0.05576 0.05590 Eigenvalues --- 0.07538 0.08984 0.11155 0.12690 0.14888 Eigenvalues --- 0.15201 0.16000 0.16000 0.16139 0.16526 Eigenvalues --- 0.21996 0.25453 0.26948 0.29595 0.32058 Eigenvalues --- 0.33793 0.34066 0.34121 0.34267 0.34388 Eigenvalues --- 0.34503 0.34532 0.34541 0.34897 0.35503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.77894597D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21487 -0.21487 Iteration 1 RMS(Cart)= 0.00021848 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89406 -0.00002 0.00000 -0.00010 -0.00010 2.89395 R2 2.06493 0.00001 0.00001 0.00002 0.00003 2.06496 R3 2.06247 0.00001 0.00003 -0.00001 0.00003 2.06250 R4 2.06734 -0.00000 -0.00003 0.00002 -0.00000 2.06734 R5 2.92809 0.00003 0.00003 0.00013 0.00016 2.92825 R6 2.07070 0.00000 -0.00003 0.00003 -0.00000 2.07070 R7 2.06650 -0.00001 0.00006 -0.00007 -0.00001 2.06649 R8 2.89395 -0.00003 0.00003 -0.00016 -0.00013 2.89382 R9 2.06649 -0.00000 0.00004 -0.00003 0.00001 2.06650 R10 2.07071 -0.00000 -0.00002 -0.00000 -0.00002 2.07069 R11 2.06494 0.00001 0.00001 0.00001 0.00002 2.06496 R12 2.06245 0.00001 0.00001 0.00003 0.00004 2.06250 R13 2.06735 -0.00001 -0.00002 -0.00000 -0.00002 2.06733 A1 1.92516 0.00001 0.00005 0.00007 0.00012 1.92528 A2 1.95080 0.00001 0.00007 -0.00003 0.00004 1.95084 A3 1.95587 0.00000 0.00002 0.00003 0.00004 1.95591 A4 1.87654 -0.00001 -0.00005 -0.00005 -0.00010 1.87643 A5 1.87321 -0.00001 -0.00003 -0.00001 -0.00003 1.87318 A6 1.87862 -0.00001 -0.00007 -0.00001 -0.00008 1.87854 A7 2.02953 0.00001 -0.00008 0.00003 -0.00005 2.02948 A8 1.87420 0.00140 -0.00006 0.00018 0.00012 1.87431 A9 1.91239 -0.00138 0.00021 -0.00017 0.00004 1.91243 A10 1.89543 -0.00004 -0.00011 0.00003 -0.00009 1.89535 A11 1.90063 0.00006 0.00004 -0.00004 -0.00001 1.90063 A12 1.84244 -0.00002 0.00001 -0.00002 -0.00001 1.84243 A13 2.02956 -0.00000 -0.00004 -0.00003 -0.00008 2.02948 A14 1.90051 0.00006 -0.00003 0.00010 0.00006 1.90057 A15 1.89545 -0.00004 -0.00009 -0.00001 -0.00011 1.89534 A16 1.91233 -0.00138 0.00013 -0.00002 0.00011 1.91244 A17 1.87435 0.00140 0.00004 -0.00001 0.00002 1.87438 A18 1.84244 -0.00002 0.00001 -0.00002 -0.00001 1.84242 A19 1.92517 0.00001 0.00008 0.00001 0.00009 1.92525 A20 1.95079 0.00001 0.00001 0.00009 0.00010 1.95089 A21 1.95588 -0.00000 0.00007 -0.00008 -0.00001 1.95587 A22 1.87652 -0.00001 -0.00006 -0.00003 -0.00009 1.87642 A23 1.87322 -0.00000 -0.00003 0.00000 -0.00003 1.87319 A24 1.87863 -0.00001 -0.00008 0.00001 -0.00007 1.87856 D1 3.12472 -0.00070 -0.00015 -0.00023 -0.00037 3.12435 D2 -1.03215 0.00034 -0.00039 -0.00003 -0.00043 -1.03258 D3 0.96078 0.00037 -0.00031 -0.00005 -0.00036 0.96042 D4 -1.07171 -0.00070 -0.00013 -0.00026 -0.00040 -1.07210 D5 1.05461 0.00034 -0.00038 -0.00007 -0.00045 1.05416 D6 3.04753 0.00037 -0.00030 -0.00009 -0.00038 3.04715 D7 1.03884 -0.00071 -0.00016 -0.00028 -0.00044 1.03841 D8 -3.11803 0.00033 -0.00041 -0.00009 -0.00049 -3.11852 D9 -1.12510 0.00036 -0.00032 -0.00010 -0.00042 -1.12553 D10 0.43982 0.00357 0.00000 0.00000 0.00000 0.43982 D11 2.60964 0.00177 0.00011 0.00003 0.00015 2.60979 D12 -1.67547 0.00177 0.00005 0.00005 0.00011 -1.67537 D13 -1.67524 0.00176 0.00022 -0.00027 -0.00005 -1.67529 D14 0.49458 -0.00004 0.00033 -0.00024 0.00009 0.49467 D15 2.49265 -0.00005 0.00028 -0.00022 0.00005 2.49270 D16 2.60982 0.00177 0.00026 -0.00024 0.00001 2.60983 D17 -1.50355 -0.00003 0.00037 -0.00021 0.00016 -1.50339 D18 0.49452 -0.00004 0.00031 -0.00019 0.00012 0.49464 D19 3.12418 -0.00070 -0.00027 -0.00004 -0.00031 3.12387 D20 -1.07227 -0.00070 -0.00029 -0.00001 -0.00031 -1.07258 D21 1.03828 -0.00070 -0.00034 0.00000 -0.00033 1.03795 D22 0.96044 0.00036 -0.00030 -0.00013 -0.00043 0.96001 D23 3.04717 0.00036 -0.00032 -0.00010 -0.00043 3.04674 D24 -1.12546 0.00036 -0.00037 -0.00008 -0.00045 -1.12591 D25 -1.03253 0.00034 -0.00040 -0.00009 -0.00049 -1.03302 D26 1.05420 0.00034 -0.00042 -0.00006 -0.00048 1.05372 D27 -3.11843 0.00033 -0.00046 -0.00004 -0.00050 -3.11893 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.904725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5495 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0935 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0935 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3036 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7725 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0632 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5176 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3272 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6369 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2835 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.3835 -DE/DX = 0.0014 ! ! A9 A(1,2,14) 109.5721 -DE/DX = -0.0014 ! ! A10 A(3,2,13) 108.6002 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8982 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.5641 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.285 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8911 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.6011 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5683 -DE/DX = -0.0014 ! ! A17 A(4,3,12) 107.3926 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.5638 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.304 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7718 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0636 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5165 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3277 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6374 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0336 -DE/DX = -0.0007 ! ! D2 D(8,1,2,13) -59.1377 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 55.0486 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -61.4042 -DE/DX = -0.0007 ! ! D5 D(9,1,2,13) 60.4245 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 174.6108 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 59.5214 -DE/DX = -0.0007 ! ! D8 D(10,1,2,13) -178.6499 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -64.4636 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 25.2 -DE/DX = 0.0036 ! ! D11 D(1,2,3,11) 149.5216 -DE/DX = 0.0018 ! ! D12 D(1,2,3,12) -95.9976 -DE/DX = 0.0018 ! ! D13 D(13,2,3,4) -95.9841 -DE/DX = 0.0018 ! ! D14 D(13,2,3,11) 28.3376 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 142.8183 -DE/DX = -0.0001 ! ! D16 D(14,2,3,4) 149.5315 -DE/DX = 0.0018 ! ! D17 D(14,2,3,11) -86.1469 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 28.3338 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0026 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -61.4367 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 59.4892 -DE/DX = -0.0007 ! ! D22 D(11,3,4,5) 55.0292 -DE/DX = 0.0004 ! ! D23 D(11,3,4,6) 174.5899 -DE/DX = 0.0004 ! ! D24 D(11,3,4,7) -64.4841 -DE/DX = 0.0004 ! ! D25 D(12,3,4,5) -59.1596 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 60.4011 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) -178.673 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844070 RMS(Int)= 0.00637550 Iteration 2 RMS(Cart)= 0.00004368 RMS(Int)= 0.00637543 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637543 Iteration 1 RMS(Cart)= 0.00556449 RMS(Int)= 0.00420059 Iteration 2 RMS(Cart)= 0.00366781 RMS(Int)= 0.00464869 Iteration 3 RMS(Cart)= 0.00241722 RMS(Int)= 0.00534396 Iteration 4 RMS(Cart)= 0.00159288 RMS(Int)= 0.00591755 Iteration 5 RMS(Cart)= 0.00104961 RMS(Int)= 0.00633169 Iteration 6 RMS(Cart)= 0.00069160 RMS(Int)= 0.00661721 Iteration 7 RMS(Cart)= 0.00045570 RMS(Int)= 0.00681009 Iteration 8 RMS(Cart)= 0.00030026 RMS(Int)= 0.00693906 Iteration 9 RMS(Cart)= 0.00019783 RMS(Int)= 0.00702481 Iteration 10 RMS(Cart)= 0.00013035 RMS(Int)= 0.00708163 Iteration 11 RMS(Cart)= 0.00008589 RMS(Int)= 0.00711921 Iteration 12 RMS(Cart)= 0.00005659 RMS(Int)= 0.00714402 Iteration 13 RMS(Cart)= 0.00003728 RMS(Int)= 0.00716039 Iteration 14 RMS(Cart)= 0.00002457 RMS(Int)= 0.00717119 Iteration 15 RMS(Cart)= 0.00001619 RMS(Int)= 0.00717831 Iteration 16 RMS(Cart)= 0.00001066 RMS(Int)= 0.00718301 Iteration 17 RMS(Cart)= 0.00000703 RMS(Int)= 0.00718610 Iteration 18 RMS(Cart)= 0.00000463 RMS(Int)= 0.00718814 Iteration 19 RMS(Cart)= 0.00000305 RMS(Int)= 0.00718948 Iteration 20 RMS(Cart)= 0.00000201 RMS(Int)= 0.00719037 Iteration 21 RMS(Cart)= 0.00000132 RMS(Int)= 0.00719095 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.00719133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113196 -0.156603 -0.022034 2 6 0 0.016455 0.097111 1.482673 3 6 0 1.427849 -0.097184 2.092127 4 6 0 2.611962 0.156628 1.154811 5 1 0 3.555030 0.022050 1.690148 6 1 0 2.613474 -0.532605 0.308500 7 1 0 2.607547 1.174331 0.753393 8 1 0 -1.149419 -0.021565 -0.341523 9 1 0 0.502161 0.532403 -0.603321 10 1 0 0.181613 -1.174412 -0.294129 11 1 0 1.533115 0.559282 2.960363 12 1 0 1.500713 -1.117633 2.484692 13 1 0 -0.319263 1.117560 1.698814 14 1 0 -0.687744 -0.559365 2.001321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531444 0.000000 3 C 2.616873 1.549586 0.000000 4 C 2.984889 2.616809 1.531374 0.000000 5 H 4.052081 3.545446 2.168110 1.092736 0.000000 6 H 2.772248 2.918858 2.185549 1.091461 1.761568 7 H 3.126518 2.899312 2.191038 1.094019 1.761529 8 H 1.092734 2.168188 3.545515 4.052007 5.124591 9 H 1.091462 2.185580 2.918684 2.771912 3.852333 10 H 1.094022 2.191135 2.899610 3.126930 4.092532 11 H 3.481024 2.167356 1.093555 2.141508 2.447489 12 H 3.132404 2.163947 1.095779 2.151092 2.479999 13 H 2.151110 1.095783 2.163954 3.132317 4.026209 14 H 2.141562 1.093551 2.167392 3.480989 4.293716 6 7 8 9 10 6 H 0.000000 7 H 1.763972 0.000000 8 H 3.852668 4.091919 0.000000 9 H 2.534423 2.585613 1.761571 0.000000 10 H 2.586315 3.535400 1.761520 1.763964 0.000000 11 H 3.064600 2.530495 4.293696 3.709910 3.927337 12 H 2.513226 3.078242 4.026420 3.640817 3.076539 13 H 3.641012 3.076241 2.479867 2.513359 3.078285 14 H 3.710040 3.927081 2.447712 3.064636 2.530446 11 12 13 14 11 H 0.000000 12 H 1.743375 0.000000 13 H 2.309651 2.987642 0.000000 14 H 2.665211 2.309687 1.743378 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2542818 5.1197966 4.0142946 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2956652309 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000801 -0.003600 -0.001847 Rot= 1.000000 0.000280 0.000001 -0.000635 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503282583 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015996 -0.001124078 0.000330446 2 6 0.000675941 0.003779260 0.000240494 3 6 -0.000635475 -0.003781528 -0.000332139 4 6 -0.000251516 0.001125264 0.000215721 5 1 0.000001257 -0.000024906 -0.000036001 6 1 0.000303986 0.000038299 -0.000293318 7 1 -0.000434402 -0.000027546 0.000209325 8 1 0.000022813 0.000025484 -0.000021368 9 1 0.000002635 -0.000036231 -0.000421174 10 1 0.000143466 0.000029549 0.000460445 11 1 -0.001590117 -0.000546572 0.001043035 12 1 0.001511063 -0.000022552 -0.001289072 13 1 -0.000097465 0.000020957 -0.001981774 14 1 0.000331818 0.000544599 0.001875381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781528 RMS 0.001079146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361706 RMS 0.000670036 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00295 0.00379 0.01250 0.03283 0.04237 Eigenvalues --- 0.04748 0.05348 0.05365 0.05575 0.05589 Eigenvalues --- 0.07526 0.08983 0.11163 0.12685 0.14875 Eigenvalues --- 0.15210 0.16000 0.16000 0.16139 0.16526 Eigenvalues --- 0.22000 0.25385 0.26992 0.29596 0.32074 Eigenvalues --- 0.33796 0.34066 0.34121 0.34267 0.34388 Eigenvalues --- 0.34503 0.34532 0.34541 0.34901 0.35510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.13874043D-04 EMin= 2.94714001D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01571390 RMS(Int)= 0.00023423 Iteration 2 RMS(Cart)= 0.00025540 RMS(Int)= 0.00006904 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006904 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89401 -0.00017 0.00000 -0.00148 -0.00148 2.89253 R2 2.06497 -0.00001 0.00000 0.00021 0.00021 2.06517 R3 2.06256 0.00020 0.00000 -0.00003 -0.00003 2.06254 R4 2.06740 -0.00010 0.00000 0.00038 0.00038 2.06778 R5 2.92829 -0.00078 0.00000 -0.00248 -0.00248 2.92581 R6 2.07073 -0.00034 0.00000 0.00061 0.00061 2.07133 R7 2.06651 0.00035 0.00000 -0.00022 -0.00022 2.06629 R8 2.89388 -0.00017 0.00000 -0.00196 -0.00196 2.89191 R9 2.06652 0.00035 0.00000 0.00007 0.00007 2.06659 R10 2.07072 -0.00034 0.00000 0.00034 0.00034 2.07107 R11 2.06497 -0.00001 0.00000 0.00012 0.00012 2.06509 R12 2.06256 0.00020 0.00000 0.00026 0.00026 2.06282 R13 2.06740 -0.00010 0.00000 0.00017 0.00017 2.06757 A1 1.92525 0.00007 0.00000 0.00194 0.00194 1.92719 A2 1.95085 0.00066 0.00000 -0.00025 -0.00025 1.95060 A3 1.95593 -0.00080 0.00000 -0.00068 -0.00068 1.95525 A4 1.87644 -0.00023 0.00000 -0.00076 -0.00076 1.87568 A5 1.87317 0.00028 0.00000 0.00008 0.00008 1.87325 A6 1.87854 0.00003 0.00000 -0.00037 -0.00037 1.87817 A7 2.02948 -0.00096 0.00000 -0.00281 -0.00293 2.02655 A8 1.89879 -0.00026 0.00000 -0.02132 -0.02133 1.87747 A9 1.88812 0.00087 0.00000 0.02497 0.02502 1.91314 A10 1.89467 0.00136 0.00000 0.00070 0.00052 1.89519 A11 1.90151 -0.00083 0.00000 -0.00185 -0.00196 1.89956 A12 1.84232 -0.00011 0.00000 0.00061 0.00076 1.84308 A13 2.02948 -0.00096 0.00000 -0.00335 -0.00350 2.02598 A14 1.90146 -0.00084 0.00000 -0.00074 -0.00086 1.90060 A15 1.89466 0.00136 0.00000 0.00043 0.00022 1.89488 A16 1.88813 0.00086 0.00000 0.02618 0.02622 1.91435 A17 1.89886 -0.00026 0.00000 -0.02281 -0.02281 1.87604 A18 1.84232 -0.00011 0.00000 0.00064 0.00082 1.84313 A19 1.92523 0.00007 0.00000 0.00146 0.00146 1.92668 A20 1.95089 0.00066 0.00000 0.00068 0.00068 1.95157 A21 1.95589 -0.00080 0.00000 -0.00153 -0.00153 1.95436 A22 1.87644 -0.00023 0.00000 -0.00059 -0.00059 1.87584 A23 1.87319 0.00028 0.00000 0.00018 0.00018 1.87337 A24 1.87856 0.00003 0.00000 -0.00022 -0.00022 1.87834 D1 3.11196 -0.00078 0.00000 0.00143 0.00141 3.11337 D2 -1.02648 0.00012 0.00000 -0.01691 -0.01681 -1.04329 D3 0.96672 0.00032 0.00000 -0.01413 -0.01421 0.95251 D4 -1.08449 -0.00059 0.00000 0.00160 0.00158 -1.08291 D5 1.06025 0.00031 0.00000 -0.01673 -0.01664 1.04361 D6 3.05345 0.00050 0.00000 -0.01396 -0.01404 3.03941 D7 1.02603 -0.00065 0.00000 0.00046 0.00045 1.02648 D8 -3.11241 0.00025 0.00000 -0.01787 -0.01777 -3.13019 D9 -1.11921 0.00044 0.00000 -0.01509 -0.01517 -1.13438 D10 0.50265 0.00134 0.00000 0.00000 0.00001 0.50266 D11 2.64085 0.00113 0.00000 0.03176 0.03175 2.67260 D12 -1.64432 0.00128 0.00000 0.03236 0.03238 -1.61195 D13 -1.64425 0.00128 0.00000 0.02978 0.02980 -1.61445 D14 0.49396 0.00107 0.00000 0.06154 0.06154 0.55549 D15 2.49197 0.00122 0.00000 0.06214 0.06217 2.55413 D16 2.64089 0.00113 0.00000 0.02966 0.02965 2.67054 D17 -1.50409 0.00091 0.00000 0.06143 0.06139 -1.44270 D18 0.49392 0.00107 0.00000 0.06202 0.06202 0.55594 D19 3.11148 -0.00078 0.00000 0.00264 0.00262 3.11410 D20 -1.08497 -0.00059 0.00000 0.00331 0.00329 -1.08168 D21 1.02558 -0.00065 0.00000 0.00243 0.00241 1.02799 D22 0.96631 0.00032 0.00000 -0.01496 -0.01505 0.95126 D23 3.05304 0.00050 0.00000 -0.01429 -0.01438 3.03866 D24 -1.11960 0.00044 0.00000 -0.01517 -0.01526 -1.13485 D25 -1.02692 0.00012 0.00000 -0.01765 -0.01754 -1.04446 D26 1.05981 0.00031 0.00000 -0.01698 -0.01687 1.04295 D27 -3.11283 0.00025 0.00000 -0.01785 -0.01774 -3.13057 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.049814 0.001800 NO RMS Displacement 0.015761 0.001200 NO Predicted change in Energy=-2.121818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108599 -0.159796 -0.018829 2 6 0 0.016128 0.096537 1.485052 3 6 0 1.426417 -0.095549 2.094425 4 6 0 2.606229 0.159419 1.153702 5 1 0 3.552134 0.024987 1.684177 6 1 0 2.605140 -0.528307 0.305987 7 1 0 2.598498 1.177864 0.753971 8 1 0 -1.143351 -0.025931 -0.343906 9 1 0 0.508748 0.528224 -0.599146 10 1 0 0.188326 -1.178093 -0.287589 11 1 0 1.518508 0.538162 2.980919 12 1 0 1.511998 -1.125782 2.458332 13 1 0 -0.308450 1.126432 1.673220 14 1 0 -0.691431 -0.538167 2.025519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530661 0.000000 3 C 2.612708 1.548272 0.000000 4 C 2.974394 2.611967 1.530335 0.000000 5 H 4.041700 3.542330 2.168295 1.092800 0.000000 6 H 2.757841 2.912663 2.185217 1.091599 1.761346 7 H 3.116878 2.893506 2.189103 1.094109 1.761769 8 H 1.092843 2.168981 3.543164 4.041848 5.115006 9 H 1.091447 2.184700 2.913166 2.758246 3.837839 10 H 1.094223 2.190112 2.894609 3.116490 4.080498 11 H 3.483262 2.165594 1.093592 2.159932 2.465871 12 H 3.113806 2.163090 1.095961 2.133341 2.466929 13 H 2.134796 1.096103 2.163426 3.114541 4.014649 14 H 2.159217 1.093432 2.164703 3.481559 4.294357 6 7 8 9 10 6 H 0.000000 7 H 1.764016 0.000000 8 H 3.837438 4.081163 0.000000 9 H 2.516025 2.572938 1.761155 0.000000 10 H 2.572070 3.527649 1.761821 1.763875 0.000000 11 H 3.077886 2.556344 4.296296 3.719756 3.924036 12 H 2.486870 3.064655 4.014110 3.618068 3.048757 13 H 3.618908 3.049264 2.468562 2.487834 3.066332 14 H 3.718100 3.922401 2.465926 3.076766 2.556159 11 12 13 14 11 H 0.000000 12 H 1.744089 0.000000 13 H 2.322480 3.000482 0.000000 14 H 2.637254 2.321146 1.744041 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2336045 5.1489826 4.0305346 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4227989298 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.50D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000766 -0.002487 0.001851 Rot= 1.000000 0.000265 0.000009 -0.000403 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503493916 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842565 -0.003794415 0.000374721 2 6 0.001516366 0.007315349 -0.000120863 3 6 -0.000963889 -0.007532811 -0.001392781 4 6 0.000425017 0.003973815 0.000896011 5 1 -0.000033839 0.000016392 -0.000004628 6 1 -0.000067495 0.000054307 0.000106275 7 1 0.000033338 0.000041579 -0.000040387 8 1 0.000043354 -0.000012545 0.000097553 9 1 0.000018011 -0.000009783 -0.000005927 10 1 -0.000009691 0.000022448 0.000066744 11 1 -0.000055885 0.000064837 -0.000004567 12 1 0.000009708 -0.000039288 0.000026649 13 1 0.000013050 -0.000041008 -0.000142710 14 1 -0.000085480 -0.000058876 0.000143911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532811 RMS 0.001874441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581423 RMS 0.000771217 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.12D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 9.3113D-01 4.6990D-01 Trust test= 9.96D-01 RLast= 1.57D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00379 0.01275 0.03293 0.04235 Eigenvalues --- 0.04759 0.05356 0.05369 0.05566 0.05579 Eigenvalues --- 0.07545 0.08950 0.10935 0.12671 0.14790 Eigenvalues --- 0.15271 0.16000 0.16000 0.16163 0.16523 Eigenvalues --- 0.21999 0.25517 0.26893 0.29599 0.32085 Eigenvalues --- 0.33779 0.34066 0.34121 0.34263 0.34388 Eigenvalues --- 0.34502 0.34534 0.34555 0.34831 0.35558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46667400D-06 EMin= 2.96206565D-03 Quartic linear search produced a step of 0.01837. Iteration 1 RMS(Cart)= 0.00073397 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89253 0.00018 -0.00003 0.00075 0.00072 2.89325 R2 2.06517 -0.00007 0.00000 -0.00024 -0.00023 2.06494 R3 2.06254 0.00001 -0.00000 -0.00003 -0.00003 2.06251 R4 2.06778 -0.00004 0.00001 -0.00008 -0.00007 2.06771 R5 2.92581 -0.00033 -0.00005 -0.00141 -0.00146 2.92435 R6 2.07133 -0.00007 0.00001 -0.00010 -0.00009 2.07124 R7 2.06629 0.00016 -0.00000 0.00034 0.00033 2.06662 R8 2.89191 0.00036 -0.00004 0.00132 0.00129 2.89320 R9 2.06659 0.00003 0.00000 -0.00001 -0.00001 2.06658 R10 2.07107 0.00005 0.00001 0.00020 0.00021 2.07128 R11 2.06509 -0.00003 0.00000 -0.00013 -0.00013 2.06496 R12 2.06282 -0.00012 0.00000 -0.00036 -0.00036 2.06246 R13 2.06757 0.00005 0.00000 0.00016 0.00017 2.06773 A1 1.92719 -0.00010 0.00004 -0.00075 -0.00072 1.92647 A2 1.95060 0.00005 -0.00000 0.00017 0.00016 1.95076 A3 1.95525 -0.00008 -0.00001 -0.00051 -0.00053 1.95473 A4 1.87568 0.00005 -0.00001 0.00059 0.00058 1.87626 A5 1.87325 0.00006 0.00000 0.00022 0.00022 1.87347 A6 1.87817 0.00002 -0.00001 0.00036 0.00035 1.87852 A7 2.02655 -0.00003 -0.00005 -0.00010 -0.00016 2.02640 A8 1.87747 0.00131 -0.00039 -0.00141 -0.00180 1.87567 A9 1.91314 -0.00131 0.00046 0.00057 0.00103 1.91417 A10 1.89519 0.00004 0.00001 0.00031 0.00032 1.89551 A11 1.89956 0.00003 -0.00004 0.00052 0.00048 1.90004 A12 1.84308 -0.00001 0.00001 0.00011 0.00012 1.84321 A13 2.02598 0.00012 -0.00006 0.00056 0.00049 2.02648 A14 1.90060 -0.00004 -0.00002 -0.00080 -0.00082 1.89979 A15 1.89488 -0.00004 0.00000 0.00066 0.00066 1.89554 A16 1.91435 -0.00142 0.00048 -0.00083 -0.00035 1.91401 A17 1.87604 0.00139 -0.00042 0.00034 -0.00008 1.87597 A18 1.84313 0.00001 0.00001 0.00006 0.00008 1.84322 A19 1.92668 -0.00001 0.00003 -0.00016 -0.00014 1.92655 A20 1.95157 -0.00011 0.00001 -0.00093 -0.00092 1.95065 A21 1.95436 0.00008 -0.00003 0.00050 0.00047 1.95483 A22 1.87584 0.00005 -0.00001 0.00038 0.00037 1.87621 A23 1.87337 -0.00002 0.00000 0.00009 0.00010 1.87346 A24 1.87834 0.00001 -0.00000 0.00017 0.00017 1.87851 D1 3.11337 -0.00072 0.00003 0.00057 0.00059 3.11396 D2 -1.04329 0.00032 -0.00031 -0.00018 -0.00049 -1.04378 D3 0.95251 0.00035 -0.00026 -0.00052 -0.00078 0.95173 D4 -1.08291 -0.00070 0.00003 0.00092 0.00094 -1.08196 D5 1.04361 0.00035 -0.00031 0.00017 -0.00013 1.04348 D6 3.03941 0.00037 -0.00026 -0.00017 -0.00043 3.03899 D7 1.02648 -0.00069 0.00001 0.00113 0.00114 1.02762 D8 -3.13019 0.00036 -0.00033 0.00039 0.00006 -3.13013 D9 -1.13438 0.00038 -0.00028 0.00005 -0.00023 -1.13462 D10 0.50266 0.00358 0.00000 0.00000 -0.00000 0.50266 D11 2.67260 0.00174 0.00058 -0.00136 -0.00077 2.67183 D12 -1.61195 0.00171 0.00059 -0.00135 -0.00076 -1.61270 D13 -1.61445 0.00185 0.00055 0.00167 0.00222 -1.61223 D14 0.55549 0.00001 0.00113 0.00031 0.00144 0.55694 D15 2.55413 -0.00002 0.00114 0.00032 0.00146 2.55559 D16 2.67054 0.00183 0.00054 0.00111 0.00165 2.67219 D17 -1.44270 -0.00002 0.00113 -0.00025 0.00088 -1.44183 D18 0.55594 -0.00004 0.00114 -0.00024 0.00090 0.55683 D19 3.11410 -0.00073 0.00005 -0.00093 -0.00088 3.11322 D20 -1.08168 -0.00075 0.00006 -0.00117 -0.00111 -1.08279 D21 1.02799 -0.00075 0.00004 -0.00126 -0.00121 1.02677 D22 0.95126 0.00040 -0.00028 0.00041 0.00014 0.95139 D23 3.03866 0.00039 -0.00026 0.00017 -0.00010 3.03857 D24 -1.13485 0.00038 -0.00028 0.00008 -0.00020 -1.13505 D25 -1.04446 0.00036 -0.00032 0.00058 0.00026 -1.04420 D26 1.04295 0.00035 -0.00031 0.00033 0.00003 1.04297 D27 -3.13057 0.00034 -0.00033 0.00025 -0.00008 -3.13065 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001938 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-1.295217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108509 -0.159612 -0.018954 2 6 0 0.016225 0.095886 1.485456 3 6 0 1.425975 -0.096133 2.094137 4 6 0 2.606551 0.159709 1.153499 5 1 0 3.552180 0.025899 1.684482 6 1 0 2.605587 -0.528505 0.306426 7 1 0 2.598554 1.178015 0.753176 8 1 0 -1.143291 -0.025102 -0.343252 9 1 0 0.509285 0.528246 -0.598962 10 1 0 0.187718 -1.178089 -0.287645 11 1 0 1.517507 0.537907 2.980447 12 1 0 1.512311 -1.126327 2.458310 13 1 0 -0.307928 1.126124 1.672195 14 1 0 -0.691870 -0.538018 2.026520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531042 0.000000 3 C 2.612245 1.547501 0.000000 4 C 2.974586 2.612290 1.531017 0.000000 5 H 4.041875 3.542244 2.168746 1.092732 0.000000 6 H 2.758309 2.912864 2.185026 1.091409 1.761375 7 H 3.116667 2.894074 2.190107 1.094198 1.761847 8 H 1.092720 2.168707 3.542180 4.041749 5.114857 9 H 1.091433 2.185141 2.912550 2.757801 3.837405 10 H 1.094185 2.190047 2.894268 3.117267 4.081479 11 H 3.482365 2.164308 1.093586 2.160274 2.466084 12 H 3.114230 2.162988 1.096072 2.133959 2.467286 13 H 2.133746 1.096055 2.162954 3.114031 4.013861 14 H 2.160432 1.093609 2.164509 3.482609 4.294992 6 7 8 9 10 6 H 0.000000 7 H 1.764042 0.000000 8 H 3.837914 4.080570 0.000000 9 H 2.516135 2.572065 1.761417 0.000000 10 H 2.573124 3.527982 1.761833 1.764058 0.000000 11 H 3.077587 2.557173 4.294625 3.718705 3.923443 12 H 2.486614 3.065517 4.014183 3.618090 3.049178 13 H 3.618245 3.048758 2.466816 2.486654 3.065295 14 H 3.719145 3.923399 2.466310 3.077799 2.557093 11 12 13 14 11 H 0.000000 12 H 1.744227 0.000000 13 H 2.321580 3.000796 0.000000 14 H 2.636084 2.321844 1.744227 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2300407 5.1494510 4.0304721 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4203738429 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.50D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000026 0.000010 -0.000020 Rot= 1.000000 -0.000089 -0.000010 -0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503495231 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879980 -0.003976981 0.000652626 2 6 0.001306313 0.007429190 -0.000521350 3 6 -0.000511415 -0.007397876 -0.001285645 4 6 0.000107573 0.003949556 0.001084897 5 1 -0.000013809 0.000001478 0.000008347 6 1 -0.000009863 0.000003269 -0.000007887 7 1 -0.000005505 -0.000017543 0.000011224 8 1 -0.000002086 -0.000001709 0.000006532 9 1 0.000002270 -0.000007500 0.000022510 10 1 -0.000004412 0.000010330 -0.000007212 11 1 0.000011371 0.000025047 0.000044774 12 1 0.000002240 0.000024756 -0.000025493 13 1 0.000013305 -0.000013418 0.000007562 14 1 -0.000016002 -0.000028600 0.000009115 ------------------------------------------------------------------- Cartesian Forces: Max 0.007429190 RMS 0.001874806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003636063 RMS 0.000778476 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 9 out of 101 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= -1.31D-06 DEPred=-1.30D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-03 DXNew= 9.3113D-01 1.7820D-02 Trust test= 1.02D+00 RLast= 5.94D-03 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.00379 0.01253 0.03492 0.04232 Eigenvalues --- 0.04763 0.05362 0.05375 0.05575 0.05610 Eigenvalues --- 0.07414 0.09011 0.10930 0.12734 0.14497 Eigenvalues --- 0.15274 0.16000 0.16000 0.16522 0.16561 Eigenvalues --- 0.22194 0.24860 0.25786 0.29883 0.32043 Eigenvalues --- 0.33361 0.34022 0.34121 0.34244 0.34388 Eigenvalues --- 0.34499 0.34514 0.34600 0.34879 0.35473 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36422247D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97438 0.02562 Iteration 1 RMS(Cart)= 0.00023445 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.00008 -0.00002 0.00033 0.00031 2.89356 R2 2.06494 -0.00000 0.00001 -0.00002 -0.00002 2.06492 R3 2.06251 -0.00001 0.00000 -0.00005 -0.00005 2.06246 R4 2.06771 -0.00001 0.00000 -0.00003 -0.00003 2.06768 R5 2.92435 -0.00003 0.00004 -0.00021 -0.00017 2.92418 R6 2.07124 -0.00001 0.00000 -0.00005 -0.00004 2.07120 R7 2.06662 0.00003 -0.00001 0.00010 0.00009 2.06671 R8 2.89320 0.00004 -0.00003 0.00025 0.00021 2.89342 R9 2.06658 0.00005 0.00000 0.00014 0.00014 2.06672 R10 2.07128 -0.00003 -0.00001 -0.00008 -0.00008 2.07119 R11 2.06496 -0.00001 0.00000 -0.00004 -0.00003 2.06493 R12 2.06246 0.00000 0.00001 -0.00001 -0.00000 2.06246 R13 2.06773 -0.00002 -0.00000 -0.00005 -0.00006 2.06768 A1 1.92647 -0.00000 0.00002 -0.00008 -0.00006 1.92642 A2 1.95076 -0.00002 -0.00000 -0.00018 -0.00019 1.95057 A3 1.95473 0.00002 0.00001 0.00007 0.00009 1.95481 A4 1.87626 0.00001 -0.00001 0.00015 0.00014 1.87639 A5 1.87347 -0.00000 -0.00001 0.00004 0.00003 1.87351 A6 1.87852 0.00000 -0.00001 0.00001 -0.00000 1.87852 A7 2.02640 0.00004 0.00000 0.00009 0.00009 2.02649 A8 1.87567 0.00142 0.00005 -0.00003 0.00001 1.87568 A9 1.91417 -0.00143 -0.00003 -0.00010 -0.00013 1.91404 A10 1.89551 -0.00005 -0.00001 -0.00002 -0.00003 1.89548 A11 1.90004 0.00005 -0.00001 -0.00001 -0.00002 1.90002 A12 1.84321 -0.00001 -0.00000 0.00007 0.00007 1.84328 A13 2.02648 0.00002 -0.00001 0.00002 0.00001 2.02648 A14 1.89979 0.00006 0.00002 0.00015 0.00017 1.89996 A15 1.89554 -0.00004 -0.00002 -0.00004 -0.00006 1.89548 A16 1.91401 -0.00141 0.00001 0.00004 0.00005 1.91405 A17 1.87597 0.00141 0.00000 -0.00022 -0.00022 1.87574 A18 1.84322 -0.00001 -0.00000 0.00006 0.00006 1.84327 A19 1.92655 -0.00002 0.00000 -0.00015 -0.00015 1.92640 A20 1.95065 -0.00000 0.00002 -0.00006 -0.00003 1.95062 A21 1.95483 -0.00001 -0.00001 -0.00004 -0.00006 1.95477 A22 1.87621 0.00001 -0.00001 0.00018 0.00017 1.87637 A23 1.87346 0.00001 -0.00000 0.00006 0.00006 1.87352 A24 1.87851 0.00000 -0.00000 0.00003 0.00003 1.87854 D1 3.11396 -0.00071 -0.00002 0.00029 0.00027 3.11423 D2 -1.04378 0.00034 0.00001 0.00030 0.00031 -1.04347 D3 0.95173 0.00037 0.00002 0.00031 0.00033 0.95206 D4 -1.08196 -0.00071 -0.00002 0.00031 0.00028 -1.08168 D5 1.04348 0.00034 0.00000 0.00032 0.00032 1.04380 D6 3.03899 0.00037 0.00001 0.00033 0.00034 3.03933 D7 1.02762 -0.00072 -0.00003 0.00024 0.00021 1.02783 D8 -3.13013 0.00034 -0.00000 0.00025 0.00025 -3.12988 D9 -1.13462 0.00037 0.00001 0.00026 0.00027 -1.13435 D10 0.50266 0.00364 0.00000 0.00000 0.00000 0.50266 D11 2.67183 0.00181 0.00002 0.00019 0.00021 2.67203 D12 -1.61270 0.00181 0.00002 0.00031 0.00033 -1.61237 D13 -1.61223 0.00178 -0.00006 0.00000 -0.00006 -1.61229 D14 0.55694 -0.00004 -0.00004 0.00019 0.00015 0.55709 D15 2.55559 -0.00005 -0.00004 0.00031 0.00027 2.55587 D16 2.67219 0.00179 -0.00004 -0.00007 -0.00012 2.67207 D17 -1.44183 -0.00003 -0.00002 0.00011 0.00009 -1.44173 D18 0.55683 -0.00004 -0.00002 0.00024 0.00022 0.55705 D19 3.11322 -0.00071 0.00002 0.00044 0.00046 3.11368 D20 -1.08279 -0.00070 0.00003 0.00052 0.00055 -1.08224 D21 1.02677 -0.00071 0.00003 0.00049 0.00052 1.02730 D22 0.95139 0.00036 -0.00000 0.00019 0.00019 0.95158 D23 3.03857 0.00037 0.00000 0.00028 0.00028 3.03885 D24 -1.13505 0.00037 0.00001 0.00025 0.00025 -1.13480 D25 -1.04420 0.00034 -0.00001 0.00023 0.00022 -1.04398 D26 1.04297 0.00035 -0.00000 0.00031 0.00031 1.04328 D27 -3.13065 0.00034 0.00000 0.00028 0.00028 -3.13037 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-5.977619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0936 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0936 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3788 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7704 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9975 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5016 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.342 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6312 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1039 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.468 -DE/DX = 0.0014 ! ! A9 A(1,2,14) 109.6738 -DE/DX = -0.0014 ! ! A10 A(3,2,13) 108.6048 -DE/DX = -0.0001 ! ! A11 A(3,2,14) 108.864 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.608 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1085 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8497 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.6065 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6645 -DE/DX = -0.0014 ! ! A17 A(4,3,12) 107.485 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.6085 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3829 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7643 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0033 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4987 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3415 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6305 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.4168 -DE/DX = -0.0007 ! ! D2 D(8,1,2,13) -59.8043 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 54.5299 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -61.992 -DE/DX = -0.0007 ! ! D5 D(9,1,2,13) 59.7868 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 174.1211 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 58.8782 -DE/DX = -0.0007 ! ! D8 D(10,1,2,13) -179.343 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -65.0087 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 28.8001 -DE/DX = 0.0036 ! ! D11 D(1,2,3,11) 153.0843 -DE/DX = 0.0018 ! ! D12 D(1,2,3,12) -92.401 -DE/DX = 0.0018 ! ! D13 D(13,2,3,4) -92.3741 -DE/DX = 0.0018 ! ! D14 D(13,2,3,11) 31.9101 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 146.4248 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 153.1052 -DE/DX = 0.0018 ! ! D17 D(14,2,3,11) -82.6105 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 31.9041 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.3743 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -62.0394 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 58.8297 -DE/DX = -0.0007 ! ! D22 D(11,3,4,5) 54.5109 -DE/DX = 0.0004 ! ! D23 D(11,3,4,6) 174.0972 -DE/DX = 0.0004 ! ! D24 D(11,3,4,7) -65.0337 -DE/DX = 0.0004 ! ! D25 D(12,3,4,5) -59.8283 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 59.758 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) -179.3729 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00850609 RMS(Int)= 0.00637541 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00637534 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637534 Iteration 1 RMS(Cart)= 0.00560778 RMS(Int)= 0.00420077 Iteration 2 RMS(Cart)= 0.00369642 RMS(Int)= 0.00464888 Iteration 3 RMS(Cart)= 0.00243613 RMS(Int)= 0.00534418 Iteration 4 RMS(Cart)= 0.00160539 RMS(Int)= 0.00591783 Iteration 5 RMS(Cart)= 0.00105789 RMS(Int)= 0.00633204 Iteration 6 RMS(Cart)= 0.00069708 RMS(Int)= 0.00661761 Iteration 7 RMS(Cart)= 0.00045932 RMS(Int)= 0.00681053 Iteration 8 RMS(Cart)= 0.00030266 RMS(Int)= 0.00693954 Iteration 9 RMS(Cart)= 0.00019942 RMS(Int)= 0.00702532 Iteration 10 RMS(Cart)= 0.00013140 RMS(Int)= 0.00708216 Iteration 11 RMS(Cart)= 0.00008658 RMS(Int)= 0.00711974 Iteration 12 RMS(Cart)= 0.00005705 RMS(Int)= 0.00714457 Iteration 13 RMS(Cart)= 0.00003759 RMS(Int)= 0.00716095 Iteration 14 RMS(Cart)= 0.00002477 RMS(Int)= 0.00717176 Iteration 15 RMS(Cart)= 0.00001632 RMS(Int)= 0.00717888 Iteration 16 RMS(Cart)= 0.00001075 RMS(Int)= 0.00718358 Iteration 17 RMS(Cart)= 0.00000709 RMS(Int)= 0.00718667 Iteration 18 RMS(Cart)= 0.00000467 RMS(Int)= 0.00718871 Iteration 19 RMS(Cart)= 0.00000308 RMS(Int)= 0.00719006 Iteration 20 RMS(Cart)= 0.00000203 RMS(Int)= 0.00719094 Iteration 21 RMS(Cart)= 0.00000134 RMS(Int)= 0.00719153 Iteration 22 RMS(Cart)= 0.00000088 RMS(Int)= 0.00719191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117913 -0.174083 -0.019163 2 6 0 0.021063 0.109854 1.479088 3 6 0 1.427306 -0.109935 2.086311 4 6 0 2.613101 0.174114 1.160213 5 1 0 3.555670 0.028914 1.693613 6 1 0 2.619439 -0.491388 0.295160 7 1 0 2.604571 1.202677 0.787034 8 1 0 -1.152366 -0.028354 -0.339629 9 1 0 0.507828 0.491146 -0.616799 10 1 0 0.159090 -1.202765 -0.268894 11 1 0 1.530456 0.515945 2.977237 12 1 0 1.495647 -1.144080 2.442939 13 1 0 -0.285396 1.143999 1.673895 14 1 0 -0.698200 -0.516043 2.014829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531237 0.000000 3 C 2.612439 1.547432 0.000000 4 C 2.995097 2.612369 1.531160 0.000000 5 H 4.058327 3.542036 2.168738 1.092719 0.000000 6 H 2.773550 2.918002 2.185156 1.091443 1.761508 7 H 3.155525 2.889241 2.190210 1.094202 1.761873 8 H 1.092716 2.168817 3.542111 4.058234 5.128641 9 H 1.091444 2.185192 2.917797 2.773167 3.852402 10 H 1.094205 2.190311 2.889575 3.155996 4.111596 11 H 3.488792 2.165093 1.093670 2.142556 2.446709 12 H 3.099422 2.162350 1.096043 2.152144 2.486181 13 H 2.152169 1.096049 2.162357 3.099328 3.999699 14 H 2.142613 1.093666 2.165135 3.488753 4.300647 6 7 8 9 10 6 H 0.000000 7 H 1.764092 0.000000 8 H 3.852775 4.110886 0.000000 9 H 2.501189 2.621708 1.761519 0.000000 10 H 2.622505 3.589082 1.761863 1.764084 0.000000 11 H 3.064986 2.534229 4.300627 3.736774 3.920711 12 H 2.510352 3.078799 3.999938 3.607180 3.023883 13 H 3.607419 3.023553 2.486026 2.510517 3.078847 14 H 3.736923 3.920430 2.446953 3.065028 2.534152 11 12 13 14 11 H 0.000000 12 H 1.744239 0.000000 13 H 2.321739 2.999809 0.000000 14 H 2.637828 2.321783 1.744243 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3119154 5.0981527 4.0207443 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3242318950 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.00D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000930 -0.003672 -0.002142 Rot= 1.000000 0.000293 0.000002 -0.000644 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503955730 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020918 -0.001165611 0.000346734 2 6 0.000755674 0.003815268 0.000259344 3 6 -0.000707184 -0.003815190 -0.000374351 4 6 -0.000233402 0.001165915 0.000251003 5 1 -0.000000411 -0.000029301 -0.000038349 6 1 0.000297957 0.000043513 -0.000297473 7 1 -0.000434408 -0.000051358 0.000215091 8 1 0.000026015 0.000030148 -0.000022406 9 1 0.000008843 -0.000041348 -0.000423452 10 1 0.000140366 0.000052860 0.000464627 11 1 -0.001584971 -0.000562728 0.001018512 12 1 0.001506202 0.000032476 -0.001280905 13 1 -0.000100553 -0.000034951 -0.001972486 14 1 0.000346790 0.000560307 0.001854112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815268 RMS 0.001088225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359992 RMS 0.000670681 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00379 0.01253 0.03505 0.04234 Eigenvalues --- 0.04755 0.05360 0.05375 0.05576 0.05611 Eigenvalues --- 0.07403 0.09007 0.10921 0.12731 0.14494 Eigenvalues --- 0.15279 0.16000 0.16000 0.16522 0.16558 Eigenvalues --- 0.22212 0.24850 0.25784 0.29885 0.32065 Eigenvalues --- 0.33361 0.34024 0.34121 0.34244 0.34388 Eigenvalues --- 0.34499 0.34515 0.34600 0.34883 0.35486 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10130667D-04 EMin= 2.97110499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01568727 RMS(Int)= 0.00023108 Iteration 2 RMS(Cart)= 0.00025238 RMS(Int)= 0.00006852 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006852 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89362 -0.00016 0.00000 0.00070 0.00070 2.89432 R2 2.06493 -0.00001 0.00000 -0.00010 -0.00010 2.06483 R3 2.06253 0.00021 0.00000 -0.00025 -0.00025 2.06228 R4 2.06775 -0.00012 0.00000 0.00013 0.00013 2.06788 R5 2.92422 -0.00079 0.00000 -0.00452 -0.00452 2.91970 R6 2.07123 -0.00036 0.00000 0.00023 0.00023 2.07146 R7 2.06673 0.00036 0.00000 0.00054 0.00054 2.06727 R8 2.89347 -0.00016 0.00000 0.00030 0.00030 2.89377 R9 2.06674 0.00036 0.00000 0.00076 0.00076 2.06749 R10 2.07122 -0.00035 0.00000 0.00006 0.00006 2.07128 R11 2.06494 -0.00001 0.00000 -0.00017 -0.00017 2.06477 R12 2.06253 0.00021 0.00000 -0.00008 -0.00008 2.06245 R13 2.06774 -0.00012 0.00000 0.00001 0.00001 2.06775 A1 1.92639 0.00007 0.00000 0.00096 0.00096 1.92735 A2 1.95058 0.00066 0.00000 -0.00081 -0.00081 1.94977 A3 1.95483 -0.00080 0.00000 -0.00092 -0.00092 1.95391 A4 1.87641 -0.00023 0.00000 0.00037 0.00037 1.87677 A5 1.87350 0.00028 0.00000 0.00044 0.00044 1.87394 A6 1.87852 0.00003 0.00000 0.00004 0.00004 1.87856 A7 2.02650 -0.00098 0.00000 -0.00256 -0.00268 2.02382 A8 1.90021 -0.00024 0.00000 -0.02214 -0.02213 1.87808 A9 1.88967 0.00085 0.00000 0.02473 0.02478 1.91445 A10 1.89480 0.00136 0.00000 0.00104 0.00086 1.89566 A11 1.90091 -0.00082 0.00000 -0.00181 -0.00192 1.89899 A12 1.84317 -0.00011 0.00000 0.00106 0.00121 1.84439 A13 2.02650 -0.00098 0.00000 -0.00299 -0.00313 2.02337 A14 1.90085 -0.00082 0.00000 -0.00101 -0.00112 1.89972 A15 1.89479 0.00136 0.00000 0.00093 0.00073 1.89552 A16 1.88968 0.00085 0.00000 0.02546 0.02551 1.91519 A17 1.90027 -0.00024 0.00000 -0.02310 -0.02310 1.87717 A18 1.84317 -0.00011 0.00000 0.00107 0.00124 1.84441 A19 1.92637 0.00007 0.00000 0.00061 0.00061 1.92699 A20 1.95062 0.00065 0.00000 -0.00023 -0.00023 1.95039 A21 1.95479 -0.00080 0.00000 -0.00148 -0.00148 1.95331 A22 1.87639 -0.00023 0.00000 0.00050 0.00050 1.87688 A23 1.87351 0.00028 0.00000 0.00054 0.00054 1.87405 A24 1.87854 0.00003 0.00000 0.00016 0.00016 1.87869 D1 3.10189 -0.00078 0.00000 0.00438 0.00437 3.10626 D2 -1.03740 0.00013 0.00000 -0.01388 -0.01378 -1.05118 D3 0.95833 0.00032 0.00000 -0.01110 -0.01118 0.94715 D4 -1.09403 -0.00059 0.00000 0.00496 0.00494 -1.08909 D5 1.04987 0.00031 0.00000 -0.01331 -0.01321 1.03666 D6 3.04560 0.00051 0.00000 -0.01053 -0.01061 3.03499 D7 1.01550 -0.00065 0.00000 0.00379 0.00377 1.01927 D8 -3.12379 0.00025 0.00000 -0.01448 -0.01438 -3.13817 D9 -1.12806 0.00045 0.00000 -0.01170 -0.01178 -1.13984 D10 0.56548 0.00136 0.00000 0.00000 0.00000 0.56549 D11 2.70310 0.00113 0.00000 0.03078 0.03077 2.73387 D12 -1.58133 0.00129 0.00000 0.03201 0.03203 -1.54929 D13 -1.58125 0.00129 0.00000 0.03034 0.03036 -1.55089 D14 0.55637 0.00106 0.00000 0.06113 0.06112 0.61749 D15 2.55513 0.00122 0.00000 0.06236 0.06239 2.61752 D16 2.70314 0.00113 0.00000 0.02949 0.02948 2.73261 D17 -1.44243 0.00090 0.00000 0.06028 0.06024 -1.38219 D18 0.55633 0.00106 0.00000 0.06150 0.06150 0.61783 D19 3.10134 -0.00078 0.00000 0.00521 0.00519 3.10652 D20 -1.09458 -0.00059 0.00000 0.00610 0.00607 -1.08851 D21 1.01497 -0.00065 0.00000 0.00509 0.00507 1.02004 D22 0.95786 0.00032 0.00000 -0.01161 -0.01169 0.94616 D23 3.04512 0.00051 0.00000 -0.01072 -0.01081 3.03431 D24 -1.12851 0.00045 0.00000 -0.01172 -0.01181 -1.14032 D25 -1.03791 0.00013 0.00000 -0.01428 -0.01418 -1.05208 D26 1.04936 0.00031 0.00000 -0.01340 -0.01329 1.03607 D27 -3.12428 0.00025 0.00000 -0.01440 -0.01429 -3.13857 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.049513 0.001800 NO RMS Displacement 0.015733 0.001200 NO Predicted change in Energy=-2.097139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113474 -0.177887 -0.016492 2 6 0 0.020999 0.108808 1.482021 3 6 0 1.425275 -0.108221 2.088699 4 6 0 2.607906 0.177657 1.158865 5 1 0 3.552631 0.030176 1.687625 6 1 0 2.609651 -0.484690 0.291424 7 1 0 2.597446 1.207626 0.789617 8 1 0 -1.146124 -0.030559 -0.341822 9 1 0 0.516616 0.484538 -0.612433 10 1 0 0.162678 -1.207815 -0.262314 11 1 0 1.515074 0.495333 2.996802 12 1 0 1.507175 -1.150844 2.416738 13 1 0 -0.274532 1.151260 1.647976 14 1 0 -0.701027 -0.495380 2.039129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531606 0.000000 3 C 2.608531 1.545041 0.000000 4 C 2.985597 2.607922 1.531318 0.000000 5 H 4.048164 3.538485 2.169253 1.092630 0.000000 6 H 2.757599 2.910477 2.185102 1.091402 1.761724 7 H 3.149373 2.885291 2.189304 1.094207 1.762153 8 H 1.092662 2.169793 3.539146 4.048229 5.118655 9 H 1.091314 2.184844 2.910866 2.757747 3.835896 10 H 1.094276 2.190039 2.886265 3.149354 4.102032 11 H 3.490750 2.162457 1.094071 2.161761 2.466162 12 H 3.081194 2.160819 1.096075 2.135127 2.471903 13 H 2.136124 1.096169 2.160989 3.081490 3.988179 14 H 2.161388 1.093954 2.161830 3.489539 4.300392 6 7 8 9 10 6 H 0.000000 7 H 1.764165 0.000000 8 H 3.835763 4.102143 0.000000 9 H 2.477329 2.611217 1.761607 0.000000 10 H 2.610980 3.587341 1.762162 1.764062 0.000000 11 H 3.078573 2.559405 4.301737 3.744811 3.918102 12 H 2.485191 3.065713 3.988068 3.582117 2.998040 13 H 3.582607 2.998035 2.472987 2.485936 3.066854 14 H 3.743685 3.916815 2.466393 3.077933 2.559334 11 12 13 14 11 H 0.000000 12 H 1.745404 0.000000 13 H 2.335007 3.010840 0.000000 14 H 2.609550 2.334176 1.745372 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2826824 5.1263026 4.0357344 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4346270137 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.93D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000758 -0.002954 0.001819 Rot= 1.000000 0.000273 0.000008 -0.000499 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504161392 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882347 -0.003712614 0.001119498 2 6 0.001195765 0.006990178 -0.000760209 3 6 -0.000275970 -0.007125911 -0.001532388 4 6 -0.000113268 0.003832351 0.001423962 5 1 0.000057065 -0.000007462 -0.000034011 6 1 0.000030372 -0.000012606 0.000033414 7 1 -0.000000977 0.000053281 -0.000043070 8 1 -0.000002134 0.000013267 -0.000007683 9 1 -0.000016334 0.000037859 -0.000079866 10 1 0.000025462 -0.000014222 0.000048978 11 1 -0.000015134 -0.000084537 -0.000153333 12 1 0.000011193 -0.000085450 0.000072647 13 1 -0.000041981 0.000027988 -0.000058353 14 1 0.000028289 0.000087878 -0.000029585 ------------------------------------------------------------------- Cartesian Forces: Max 0.007125911 RMS 0.001804082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003577257 RMS 0.000768149 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.10D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 9.3113D-01 4.5709D-01 Trust test= 9.81D-01 RLast= 1.52D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00379 0.01303 0.03508 0.04235 Eigenvalues --- 0.04767 0.05372 0.05384 0.05575 0.05611 Eigenvalues --- 0.07388 0.08983 0.10918 0.12715 0.14504 Eigenvalues --- 0.15067 0.16000 0.16000 0.16520 0.16553 Eigenvalues --- 0.22197 0.24834 0.25855 0.29884 0.31981 Eigenvalues --- 0.33449 0.34013 0.34121 0.34245 0.34388 Eigenvalues --- 0.34499 0.34513 0.34607 0.34890 0.35429 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61773818D-06 EMin= 2.96026888D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00160072 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89432 -0.00029 0.00000 -0.00111 -0.00111 2.89320 R2 2.06483 0.00001 -0.00000 0.00007 0.00007 2.06490 R3 2.06228 0.00006 -0.00000 0.00018 0.00018 2.06247 R4 2.06788 0.00001 0.00000 0.00003 0.00003 2.06791 R5 2.91970 0.00011 -0.00000 0.00053 0.00053 2.92024 R6 2.07146 0.00003 0.00000 0.00008 0.00008 2.07154 R7 2.06727 -0.00008 0.00000 -0.00023 -0.00023 2.06704 R8 2.89377 -0.00014 0.00000 -0.00068 -0.00068 2.89309 R9 2.06749 -0.00017 0.00000 -0.00046 -0.00046 2.06704 R10 2.07128 0.00010 0.00000 0.00026 0.00026 2.07154 R11 2.06477 0.00003 -0.00000 0.00014 0.00014 2.06491 R12 2.06245 -0.00002 -0.00000 0.00000 0.00000 2.06245 R13 2.06775 0.00006 0.00000 0.00015 0.00015 2.06791 A1 1.92735 0.00000 0.00000 0.00013 0.00013 1.92748 A2 1.94977 0.00009 -0.00000 0.00064 0.00064 1.95041 A3 1.95391 -0.00009 -0.00000 -0.00046 -0.00046 1.95345 A4 1.87677 -0.00005 0.00000 -0.00044 -0.00044 1.87634 A5 1.87394 0.00004 0.00000 0.00007 0.00007 1.87401 A6 1.87856 0.00001 0.00000 0.00002 0.00002 1.87858 A7 2.02382 -0.00007 -0.00000 -0.00033 -0.00033 2.02348 A8 1.87808 0.00136 -0.00000 -0.00049 -0.00049 1.87758 A9 1.91445 -0.00134 0.00000 0.00047 0.00047 1.91492 A10 1.89566 0.00004 0.00000 0.00020 0.00019 1.89585 A11 1.89899 0.00008 -0.00000 0.00033 0.00033 1.89932 A12 1.84439 -0.00004 0.00000 -0.00017 -0.00017 1.84421 A13 2.02337 0.00005 -0.00000 0.00013 0.00013 2.02350 A14 1.89972 0.00002 -0.00000 -0.00049 -0.00049 1.89923 A15 1.89552 -0.00002 0.00000 0.00031 0.00031 1.89584 A16 1.91519 -0.00141 0.00000 -0.00027 -0.00026 1.91492 A17 1.87717 0.00141 -0.00000 0.00050 0.00049 1.87767 A18 1.84441 -0.00002 0.00000 -0.00019 -0.00019 1.84422 A19 1.92699 0.00007 0.00000 0.00053 0.00053 1.92751 A20 1.95039 -0.00001 -0.00000 0.00000 0.00000 1.95040 A21 1.95331 0.00001 -0.00000 0.00013 0.00013 1.95344 A22 1.87688 -0.00005 0.00000 -0.00057 -0.00057 1.87631 A23 1.87405 -0.00003 0.00000 -0.00003 -0.00003 1.87402 A24 1.87869 -0.00000 0.00000 -0.00010 -0.00010 1.87859 D1 3.10626 -0.00072 0.00000 -0.00230 -0.00230 3.10395 D2 -1.05118 0.00034 -0.00000 -0.00265 -0.00265 -1.05384 D3 0.94715 0.00034 -0.00000 -0.00288 -0.00288 0.94426 D4 -1.08909 -0.00071 0.00000 -0.00235 -0.00235 -1.09143 D5 1.03666 0.00034 -0.00000 -0.00269 -0.00270 1.03397 D6 3.03499 0.00034 -0.00000 -0.00292 -0.00292 3.03207 D7 1.01927 -0.00070 0.00000 -0.00219 -0.00219 1.01708 D8 -3.13817 0.00035 -0.00000 -0.00254 -0.00254 -3.14070 D9 -1.13984 0.00035 -0.00000 -0.00277 -0.00277 -1.14260 D10 0.56549 0.00358 0.00000 0.00000 -0.00000 0.56549 D11 2.73387 0.00174 0.00000 -0.00066 -0.00066 2.73321 D12 -1.54929 0.00172 0.00000 -0.00098 -0.00098 -1.55027 D13 -1.55089 0.00182 0.00000 0.00072 0.00072 -1.55016 D14 0.61749 -0.00002 0.00000 0.00006 0.00006 0.61756 D15 2.61752 -0.00004 0.00000 -0.00026 -0.00025 2.61726 D16 2.73261 0.00179 0.00000 0.00065 0.00065 2.73327 D17 -1.38219 -0.00004 0.00000 -0.00001 -0.00001 -1.38220 D18 0.61783 -0.00006 0.00000 -0.00033 -0.00032 0.61751 D19 3.10652 -0.00072 0.00000 -0.00313 -0.00313 3.10339 D20 -1.08851 -0.00074 0.00000 -0.00350 -0.00350 -1.09201 D21 1.02004 -0.00075 0.00000 -0.00354 -0.00354 1.01650 D22 0.94616 0.00038 -0.00000 -0.00235 -0.00235 0.94381 D23 3.03431 0.00036 -0.00000 -0.00272 -0.00272 3.03160 D24 -1.14032 0.00035 -0.00000 -0.00275 -0.00276 -1.14308 D25 -1.05208 0.00036 -0.00000 -0.00226 -0.00226 -1.05434 D26 1.03607 0.00034 -0.00000 -0.00262 -0.00262 1.03344 D27 -3.13857 0.00034 -0.00000 -0.00266 -0.00266 -3.14123 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004656 0.001800 NO RMS Displacement 0.001601 0.001200 NO Predicted change in Energy=-8.064877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113373 -0.176999 -0.016134 2 6 0 0.020821 0.108839 1.481966 3 6 0 1.425373 -0.108932 2.088455 4 6 0 2.607803 0.177045 1.158989 5 1 0 3.552809 0.032199 1.688124 6 1 0 2.611321 -0.487153 0.292969 7 1 0 2.595799 1.206240 0.787394 8 1 0 -1.146401 -0.031612 -0.341261 9 1 0 0.515001 0.486907 -0.612414 10 1 0 0.164833 -1.206325 -0.262229 11 1 0 1.515167 0.494660 2.996242 12 1 0 1.507023 -1.151571 2.416962 13 1 0 -0.274304 1.151472 1.647793 14 1 0 -0.701578 -0.494769 2.038979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531018 0.000000 3 C 2.608001 1.545322 0.000000 4 C 2.985140 2.607958 1.530958 0.000000 5 H 4.048352 3.538830 2.169370 1.092704 0.000000 6 H 2.759655 2.911977 2.184787 1.091404 1.761416 7 H 3.146208 2.883962 2.189140 1.094289 1.762259 8 H 1.092699 2.169398 3.538858 4.048251 5.119087 9 H 1.091410 2.184852 2.911785 2.759293 3.837644 10 H 1.094291 2.189203 2.884259 3.146693 4.100756 11 H 3.489653 2.162166 1.093830 2.161072 2.465163 12 H 3.081465 2.161399 1.096211 2.135283 2.473410 13 H 2.135273 1.096212 2.161412 3.081392 3.987630 14 H 2.161123 1.093831 2.162230 3.489660 4.301233 6 7 8 9 10 6 H 0.000000 7 H 1.764165 0.000000 8 H 3.837999 4.100025 0.000000 9 H 2.482553 2.608951 1.761432 0.000000 10 H 2.609743 3.582147 1.762251 1.764166 0.000000 11 H 3.077856 2.559906 4.301143 3.744701 3.915914 12 H 2.484406 3.065974 3.987826 3.584108 2.997088 13 H 3.584337 2.996795 2.473172 2.484590 3.065980 14 H 3.744851 3.915686 2.465345 3.077927 2.559793 11 12 13 14 11 H 0.000000 12 H 1.745196 0.000000 13 H 2.334935 3.011436 0.000000 14 H 2.609460 2.334990 1.745193 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2865021 5.1269812 4.0365859 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4447036863 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.93D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000055 0.000571 0.000078 Rot= 1.000000 -0.000092 -0.000007 0.000075 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504162184 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000942681 -0.003835039 0.000824171 2 6 0.001386788 0.007154268 -0.000617155 3 6 -0.000497409 -0.007150597 -0.001432016 4 6 0.000041322 0.003831086 0.001249164 5 1 -0.000002154 0.000003730 -0.000009745 6 1 0.000003251 0.000002374 -0.000006211 7 1 0.000004376 0.000009775 -0.000005028 8 1 0.000005792 -0.000003773 -0.000006263 9 1 -0.000000962 -0.000001221 -0.000004153 10 1 -0.000000375 -0.000009222 -0.000009405 11 1 -0.000003671 -0.000010192 -0.000006993 12 1 -0.000007126 -0.000015125 0.000008462 13 1 -0.000000733 0.000015894 0.000017381 14 1 0.000013584 0.000008042 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.007154268 RMS 0.001822044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585977 RMS 0.000767659 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 10 out of 101 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= -7.92D-07 DEPred=-8.06D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.20D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00297 0.00379 0.01302 0.03529 0.04235 Eigenvalues --- 0.04766 0.05371 0.05384 0.05576 0.05618 Eigenvalues --- 0.07305 0.08997 0.10930 0.12722 0.14197 Eigenvalues --- 0.15012 0.16000 0.16002 0.16492 0.16648 Eigenvalues --- 0.22261 0.24841 0.27540 0.29942 0.31395 Eigenvalues --- 0.32998 0.34052 0.34121 0.34248 0.34388 Eigenvalues --- 0.34498 0.34519 0.34598 0.34952 0.35279 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.14961688D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98783 0.01217 Iteration 1 RMS(Cart)= 0.00017901 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89320 0.00002 0.00001 0.00002 0.00003 2.89324 R2 2.06490 -0.00000 -0.00000 -0.00001 -0.00001 2.06489 R3 2.06247 0.00000 -0.00000 0.00001 0.00000 2.06247 R4 2.06791 0.00001 -0.00000 0.00003 0.00003 2.06794 R5 2.92024 -0.00003 -0.00001 -0.00005 -0.00006 2.92018 R6 2.07154 0.00002 -0.00000 0.00006 0.00006 2.07160 R7 2.06704 -0.00001 0.00000 -0.00005 -0.00005 2.06699 R8 2.89309 0.00001 0.00001 -0.00000 0.00001 2.89310 R9 2.06704 -0.00001 0.00001 -0.00005 -0.00004 2.06700 R10 2.07154 0.00002 -0.00000 0.00006 0.00005 2.07159 R11 2.06491 -0.00001 -0.00000 -0.00001 -0.00001 2.06490 R12 2.06245 0.00000 -0.00000 0.00001 0.00001 2.06246 R13 2.06791 0.00001 -0.00000 0.00003 0.00003 2.06794 A1 1.92748 0.00001 -0.00000 0.00010 0.00010 1.92758 A2 1.95041 0.00000 -0.00001 0.00005 0.00004 1.95045 A3 1.95345 0.00001 0.00001 0.00001 0.00001 1.95346 A4 1.87634 -0.00001 0.00001 -0.00006 -0.00006 1.87628 A5 1.87401 -0.00001 -0.00000 -0.00007 -0.00007 1.87394 A6 1.87858 -0.00001 -0.00000 -0.00004 -0.00004 1.87854 A7 2.02348 -0.00002 0.00000 -0.00013 -0.00013 2.02336 A8 1.87758 0.00142 0.00001 0.00014 0.00014 1.87772 A9 1.91492 -0.00138 -0.00001 0.00006 0.00006 1.91498 A10 1.89585 -0.00004 -0.00000 -0.00002 -0.00002 1.89583 A11 1.89932 0.00006 -0.00000 -0.00001 -0.00002 1.89931 A12 1.84421 -0.00002 0.00000 -0.00003 -0.00003 1.84419 A13 2.02350 -0.00002 -0.00000 -0.00014 -0.00014 2.02336 A14 1.89923 0.00006 0.00001 0.00001 0.00002 1.89925 A15 1.89584 -0.00003 -0.00000 -0.00002 -0.00002 1.89581 A16 1.91492 -0.00138 0.00000 0.00007 0.00008 1.91500 A17 1.87767 0.00142 -0.00001 0.00012 0.00011 1.87778 A18 1.84422 -0.00002 0.00000 -0.00004 -0.00003 1.84419 A19 1.92751 0.00001 -0.00001 0.00008 0.00007 1.92758 A20 1.95040 0.00001 -0.00000 0.00006 0.00006 1.95045 A21 1.95344 0.00000 -0.00000 0.00000 0.00000 1.95344 A22 1.87631 -0.00001 0.00001 -0.00005 -0.00005 1.87627 A23 1.87402 -0.00001 0.00000 -0.00006 -0.00006 1.87396 A24 1.87859 -0.00001 0.00000 -0.00004 -0.00003 1.87856 D1 3.10395 -0.00070 0.00003 -0.00004 -0.00001 3.10394 D2 -1.05384 0.00033 0.00003 -0.00005 -0.00002 -1.05385 D3 0.94426 0.00037 0.00004 0.00002 0.00006 0.94432 D4 -1.09143 -0.00070 0.00003 -0.00001 0.00001 -1.09142 D5 1.03397 0.00033 0.00003 -0.00002 0.00001 1.03398 D6 3.03207 0.00037 0.00004 0.00005 0.00008 3.03215 D7 1.01708 -0.00070 0.00003 -0.00003 -0.00000 1.01708 D8 -3.14070 0.00033 0.00003 -0.00004 -0.00001 -3.14071 D9 -1.14260 0.00037 0.00003 0.00003 0.00007 -1.14254 D10 0.56549 0.00359 0.00000 0.00000 0.00000 0.56549 D11 2.73321 0.00178 0.00001 0.00000 0.00001 2.73322 D12 -1.55027 0.00177 0.00001 -0.00004 -0.00003 -1.55030 D13 -1.55016 0.00177 -0.00001 -0.00007 -0.00008 -1.55024 D14 0.61756 -0.00004 -0.00000 -0.00007 -0.00007 0.61749 D15 2.61726 -0.00005 0.00000 -0.00011 -0.00011 2.61715 D16 2.73327 0.00178 -0.00001 -0.00002 -0.00003 2.73324 D17 -1.38220 -0.00003 0.00000 -0.00002 -0.00002 -1.38221 D18 0.61751 -0.00004 0.00000 -0.00006 -0.00006 0.61745 D19 3.10339 -0.00070 0.00004 -0.00000 0.00004 3.10343 D20 -1.09201 -0.00070 0.00004 0.00002 0.00006 -1.09194 D21 1.01650 -0.00070 0.00004 0.00002 0.00006 1.01656 D22 0.94381 0.00037 0.00003 0.00003 0.00006 0.94387 D23 3.03160 0.00037 0.00003 0.00005 0.00009 3.03168 D24 -1.14308 0.00037 0.00003 0.00005 0.00008 -1.14300 D25 -1.05434 0.00033 0.00003 -0.00003 -0.00000 -1.05435 D26 1.03344 0.00033 0.00003 -0.00001 0.00003 1.03347 D27 -3.14123 0.00033 0.00003 -0.00001 0.00002 -3.14121 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-3.049350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5453 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0938 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0938 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4366 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7501 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9245 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5061 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3729 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9371 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.5775 -DE/DX = 0.0014 ! ! A9 A(1,2,14) 109.7168 -DE/DX = -0.0014 ! ! A10 A(3,2,13) 108.6244 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8231 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.6656 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.9377 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8181 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.6234 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7169 -DE/DX = -0.0014 ! ! A17 A(4,3,12) 107.5824 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.666 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4383 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7495 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9238 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5048 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3734 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6352 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.8433 -DE/DX = -0.0007 ! ! D2 D(8,1,2,13) -60.3804 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 54.1023 -DE/DX = 0.0004 ! ! D4 D(9,1,2,3) -62.5344 -DE/DX = -0.0007 ! ! D5 D(9,1,2,13) 59.2419 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 173.7246 -DE/DX = 0.0004 ! ! D7 D(10,1,2,3) 58.2746 -DE/DX = -0.0007 ! ! D8 D(10,1,2,13) -179.9491 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -65.4664 -DE/DX = 0.0004 ! ! D10 D(1,2,3,4) 32.4 -DE/DX = 0.0036 ! ! D11 D(1,2,3,11) 156.6013 -DE/DX = 0.0018 ! ! D12 D(1,2,3,12) -88.8239 -DE/DX = 0.0018 ! ! D13 D(13,2,3,4) -88.8179 -DE/DX = 0.0018 ! ! D14 D(13,2,3,11) 35.3834 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 149.9582 -DE/DX = -0.0001 ! ! D16 D(14,2,3,4) 156.6047 -DE/DX = 0.0018 ! ! D17 D(14,2,3,11) -79.1941 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 35.3807 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.8112 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -62.5674 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 58.2413 -DE/DX = -0.0007 ! ! D22 D(11,3,4,5) 54.0764 -DE/DX = 0.0004 ! ! D23 D(11,3,4,6) 173.6977 -DE/DX = 0.0004 ! ! D24 D(11,3,4,7) -65.4936 -DE/DX = 0.0004 ! ! D25 D(12,3,4,5) -60.4095 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 59.2118 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) -179.9795 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00857530 RMS(Int)= 0.00637563 Iteration 2 RMS(Cart)= 0.00004336 RMS(Int)= 0.00637556 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637556 Iteration 1 RMS(Cart)= 0.00565319 RMS(Int)= 0.00420097 Iteration 2 RMS(Cart)= 0.00372632 RMS(Int)= 0.00464910 Iteration 3 RMS(Cart)= 0.00245584 RMS(Int)= 0.00534445 Iteration 4 RMS(Cart)= 0.00161840 RMS(Int)= 0.00591815 Iteration 5 RMS(Cart)= 0.00106648 RMS(Int)= 0.00633241 Iteration 6 RMS(Cart)= 0.00070276 RMS(Int)= 0.00661802 Iteration 7 RMS(Cart)= 0.00046308 RMS(Int)= 0.00681099 Iteration 8 RMS(Cart)= 0.00030514 RMS(Int)= 0.00694003 Iteration 9 RMS(Cart)= 0.00020107 RMS(Int)= 0.00702582 Iteration 10 RMS(Cart)= 0.00013249 RMS(Int)= 0.00708268 Iteration 11 RMS(Cart)= 0.00008730 RMS(Int)= 0.00712028 Iteration 12 RMS(Cart)= 0.00005752 RMS(Int)= 0.00714511 Iteration 13 RMS(Cart)= 0.00003790 RMS(Int)= 0.00716150 Iteration 14 RMS(Cart)= 0.00002498 RMS(Int)= 0.00717231 Iteration 15 RMS(Cart)= 0.00001646 RMS(Int)= 0.00717944 Iteration 16 RMS(Cart)= 0.00001084 RMS(Int)= 0.00718414 Iteration 17 RMS(Cart)= 0.00000715 RMS(Int)= 0.00718723 Iteration 18 RMS(Cart)= 0.00000471 RMS(Int)= 0.00718928 Iteration 19 RMS(Cart)= 0.00000310 RMS(Int)= 0.00719062 Iteration 20 RMS(Cart)= 0.00000204 RMS(Int)= 0.00719151 Iteration 21 RMS(Cart)= 0.00000135 RMS(Int)= 0.00719209 Iteration 22 RMS(Cart)= 0.00000089 RMS(Int)= 0.00719248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123555 -0.191241 -0.016172 2 6 0 0.026146 0.122564 1.474895 3 6 0 1.426873 -0.122634 2.079737 4 6 0 2.614799 0.191279 1.166377 5 1 0 3.556608 0.035648 1.698140 6 1 0 2.626590 -0.450015 0.283286 7 1 0 2.601985 1.229847 0.821720 8 1 0 -1.156299 -0.035120 -0.337196 9 1 0 0.511539 0.449775 -0.630184 10 1 0 0.135642 -1.229921 -0.243204 11 1 0 1.527590 0.472840 2.991714 12 1 0 1.490415 -1.168843 2.400960 13 1 0 -0.251272 1.168765 1.648928 14 1 0 -0.706767 -0.472944 2.026833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531066 0.000000 3 C 2.607944 1.545313 0.000000 4 C 3.007213 2.607879 1.530992 0.000000 5 H 4.066195 3.538581 2.169433 1.092701 0.000000 6 H 2.778478 2.917206 2.184888 1.091443 1.761423 7 H 3.185926 2.878829 2.189224 1.094338 1.762251 8 H 1.092699 2.169496 3.538645 4.066101 5.134111 9 H 1.091447 2.184956 2.917047 2.778157 3.855521 10 H 1.094341 2.189308 2.879135 3.186369 4.132008 11 H 3.494948 2.162815 1.093817 2.143165 2.445687 12 H 3.066453 2.160883 1.096255 2.153687 2.492771 13 H 2.153714 1.096259 2.160898 3.066382 3.973201 14 H 2.143213 1.093813 2.162854 3.494908 4.306167 6 7 8 9 10 6 H 0.000000 7 H 1.764214 0.000000 8 H 3.855825 4.131335 0.000000 9 H 2.473356 2.662048 1.761434 0.000000 10 H 2.662756 3.642440 1.762242 1.764208 0.000000 11 H 3.065134 2.536978 4.306150 3.761787 3.911727 12 H 2.508417 3.079497 3.973402 3.572948 2.971656 13 H 3.573166 2.971377 2.492609 2.508621 3.079538 14 H 3.761882 3.911475 2.445895 3.065195 2.536875 11 12 13 14 11 H 0.000000 12 H 1.745135 0.000000 13 H 2.334895 3.010554 0.000000 14 H 2.611102 2.334921 1.745135 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3787459 5.0719642 4.0264053 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3453890840 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.45D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001014 -0.003495 -0.002345 Rot= 1.000000 0.000269 0.000000 -0.000618 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504609320 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032210 -0.001072543 0.000347779 2 6 0.000779785 0.003600033 0.000291368 3 6 -0.000749487 -0.003598005 -0.000366066 4 6 -0.000224938 0.001070818 0.000255402 5 1 0.000000007 -0.000030847 -0.000044784 6 1 0.000297404 0.000053317 -0.000305370 7 1 -0.000428855 -0.000068615 0.000218422 8 1 0.000030634 0.000031387 -0.000028327 9 1 0.000014226 -0.000051525 -0.000428109 10 1 0.000134129 0.000069269 0.000464350 11 1 -0.001581464 -0.000585661 0.000989320 12 1 0.001501830 0.000079120 -0.001266192 13 1 -0.000107486 -0.000080428 -0.001958233 14 1 0.000366425 0.000583681 0.001830441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600033 RMS 0.001047064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352194 RMS 0.000659971 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00379 0.01302 0.03542 0.04237 Eigenvalues --- 0.04760 0.05369 0.05384 0.05576 0.05617 Eigenvalues --- 0.07294 0.08990 0.10922 0.12717 0.14202 Eigenvalues --- 0.15012 0.16000 0.16002 0.16491 0.16642 Eigenvalues --- 0.22318 0.24800 0.27555 0.29946 0.31418 Eigenvalues --- 0.33003 0.34054 0.34121 0.34248 0.34388 Eigenvalues --- 0.34498 0.34520 0.34598 0.34955 0.35292 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97796314D-04 EMin= 2.97344717D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01524648 RMS(Int)= 0.00021460 Iteration 2 RMS(Cart)= 0.00023194 RMS(Int)= 0.00006362 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006362 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89330 -0.00015 0.00000 -0.00037 -0.00037 2.89292 R2 2.06490 -0.00002 0.00000 -0.00006 -0.00006 2.06484 R3 2.06254 0.00022 0.00000 -0.00004 -0.00004 2.06250 R4 2.06801 -0.00013 0.00000 0.00019 0.00019 2.06820 R5 2.92022 -0.00079 0.00000 -0.00388 -0.00388 2.91633 R6 2.07163 -0.00036 0.00000 0.00036 0.00036 2.07199 R7 2.06701 0.00036 0.00000 0.00022 0.00022 2.06723 R8 2.89316 -0.00014 0.00000 -0.00036 -0.00036 2.89280 R9 2.06701 0.00036 0.00000 0.00022 0.00022 2.06723 R10 2.07162 -0.00036 0.00000 0.00037 0.00037 2.07199 R11 2.06491 -0.00002 0.00000 -0.00006 -0.00006 2.06485 R12 2.06253 0.00022 0.00000 -0.00005 -0.00005 2.06248 R13 2.06800 -0.00013 0.00000 0.00020 0.00020 2.06820 A1 1.92756 0.00008 0.00000 0.00128 0.00128 1.92884 A2 1.95045 0.00066 0.00000 0.00011 0.00011 1.95057 A3 1.95348 -0.00080 0.00000 -0.00150 -0.00150 1.95198 A4 1.87629 -0.00024 0.00000 -0.00023 -0.00024 1.87606 A5 1.87393 0.00028 0.00000 0.00033 0.00033 1.87426 A6 1.87854 0.00003 0.00000 0.00004 0.00004 1.87858 A7 2.02337 -0.00099 0.00000 -0.00315 -0.00327 2.02010 A8 1.90230 -0.00026 0.00000 -0.02160 -0.02160 1.88070 A9 1.89053 0.00088 0.00000 0.02477 0.02482 1.91535 A10 1.89512 0.00135 0.00000 0.00130 0.00112 1.89624 A11 1.90019 -0.00080 0.00000 -0.00176 -0.00186 1.89833 A12 1.84409 -0.00011 0.00000 0.00082 0.00097 1.84506 A13 2.02337 -0.00099 0.00000 -0.00315 -0.00327 2.02010 A14 1.90014 -0.00080 0.00000 -0.00176 -0.00185 1.89828 A15 1.89511 0.00135 0.00000 0.00129 0.00111 1.89622 A16 1.89055 0.00088 0.00000 0.02478 0.02483 1.91538 A17 1.90235 -0.00026 0.00000 -0.02161 -0.02160 1.88075 A18 1.84409 -0.00011 0.00000 0.00082 0.00097 1.84506 A19 1.92756 0.00008 0.00000 0.00127 0.00127 1.92883 A20 1.95046 0.00066 0.00000 0.00006 0.00006 1.95052 A21 1.95346 -0.00080 0.00000 -0.00146 -0.00146 1.95200 A22 1.87628 -0.00023 0.00000 -0.00022 -0.00022 1.87606 A23 1.87395 0.00028 0.00000 0.00032 0.00033 1.87427 A24 1.87856 0.00003 0.00000 0.00005 0.00005 1.87860 D1 3.09165 -0.00075 0.00000 0.00366 0.00363 3.09528 D2 -1.04779 0.00012 0.00000 -0.01420 -0.01410 -1.06189 D3 0.95056 0.00031 0.00000 -0.01137 -0.01145 0.93911 D4 -1.10371 -0.00056 0.00000 0.00429 0.00427 -1.09944 D5 1.04004 0.00030 0.00000 -0.01356 -0.01346 1.02657 D6 3.03839 0.00050 0.00000 -0.01074 -0.01081 3.02758 D7 1.00480 -0.00063 0.00000 0.00337 0.00335 1.00815 D8 -3.13464 0.00024 0.00000 -0.01448 -0.01439 3.13416 D9 -1.13628 0.00044 0.00000 -0.01166 -0.01173 -1.14802 D10 0.62831 0.00127 0.00000 0.00000 0.00000 0.62832 D11 2.76429 0.00108 0.00000 0.02909 0.02908 2.79336 D12 -1.51926 0.00124 0.00000 0.02982 0.02983 -1.48942 D13 -1.51920 0.00124 0.00000 0.02980 0.02982 -1.48938 D14 0.61677 0.00106 0.00000 0.05890 0.05890 0.67567 D15 2.61642 0.00122 0.00000 0.05962 0.05965 2.67607 D16 2.76431 0.00108 0.00000 0.02908 0.02906 2.79337 D17 -1.38291 0.00089 0.00000 0.05817 0.05814 -1.32477 D18 0.61673 0.00106 0.00000 0.05890 0.05889 0.67563 D19 3.09113 -0.00075 0.00000 0.00375 0.00373 3.09486 D20 -1.10424 -0.00056 0.00000 0.00437 0.00435 -1.09989 D21 1.00428 -0.00063 0.00000 0.00344 0.00342 1.00771 D22 0.95011 0.00031 0.00000 -0.01129 -0.01136 0.93874 D23 3.03792 0.00050 0.00000 -0.01067 -0.01075 3.02717 D24 -1.13674 0.00044 0.00000 -0.01160 -0.01167 -1.14842 D25 -1.04829 0.00012 0.00000 -0.01411 -0.01402 -1.06230 D26 1.03953 0.00030 0.00000 -0.01350 -0.01340 1.02613 D27 -3.13513 0.00024 0.00000 -0.01442 -0.01433 3.13373 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.047346 0.001800 NO RMS Displacement 0.015291 0.001200 NO Predicted change in Energy=-2.031890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118759 -0.194300 -0.013011 2 6 0 0.025806 0.121610 1.477915 3 6 0 1.424903 -0.121666 2.082058 4 6 0 2.609217 0.194346 1.165057 5 1 0 3.553708 0.037625 1.691654 6 1 0 2.617229 -0.444251 0.280005 7 1 0 2.593725 1.234052 0.823624 8 1 0 -1.149599 -0.037184 -0.339522 9 1 0 0.520285 0.444046 -0.625672 10 1 0 0.140005 -1.234103 -0.235843 11 1 0 1.512300 0.451878 3.009470 12 1 0 1.501414 -1.175178 2.376099 13 1 0 -0.240729 1.175107 1.623873 14 1 0 -0.709210 -0.451982 2.050127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530868 0.000000 3 C 2.603359 1.543258 0.000000 4 C 2.996789 2.603303 1.530802 0.000000 5 H 4.055452 3.535369 2.170162 1.092670 0.000000 6 H 2.762963 2.910440 2.184742 1.091416 1.761235 7 H 3.177691 2.873993 2.188098 1.094443 1.762521 8 H 1.092669 2.170223 3.535427 4.055375 5.123706 9 H 1.091429 2.184847 2.910355 2.762735 3.838859 10 H 1.094442 2.188142 2.874220 3.178049 4.121396 11 H 3.494752 2.159723 1.093931 2.161344 2.464872 12 H 3.048758 2.160049 1.096449 2.137627 2.480175 13 H 2.137649 1.096449 2.160065 3.048704 3.961844 14 H 2.161381 1.093930 2.159761 3.494718 4.305890 6 7 8 9 10 6 H 0.000000 7 H 1.764306 0.000000 8 H 3.839077 4.120853 0.000000 9 H 2.450816 2.650231 1.761243 0.000000 10 H 2.650774 3.637994 1.762510 1.764303 0.000000 11 H 3.077970 2.561094 4.305883 3.768079 3.906121 12 H 2.484534 3.067199 3.962006 3.548962 2.946039 13 H 3.549116 2.945845 2.480043 2.484763 3.067213 14 H 3.768102 3.905945 2.465039 3.078055 2.560964 11 12 13 14 11 H 0.000000 12 H 1.746021 0.000000 13 H 2.348627 3.020719 0.000000 14 H 2.583101 2.348644 1.746020 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3499281 5.1017641 4.0428973 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4679696887 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.37D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000858 -0.002500 0.001995 Rot= 1.000000 0.000192 0.000000 -0.000443 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504810033 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032915 -0.003615302 0.000856694 2 6 0.001478295 0.006751364 -0.000643806 3 6 -0.000544770 -0.006748162 -0.001516813 4 6 0.000084466 0.003613292 0.001337396 5 1 0.000006303 -0.000000326 0.000005302 6 1 0.000001761 -0.000003499 0.000001971 7 1 -0.000020914 -0.000015687 -0.000002070 8 1 -0.000010056 0.000000595 0.000002352 9 1 -0.000006374 0.000003530 0.000004130 10 1 0.000014011 0.000013996 0.000011647 11 1 0.000027993 0.000007213 0.000022360 12 1 0.000026174 0.000019621 -0.000035538 13 1 0.000008463 -0.000018243 -0.000038966 14 1 -0.000032436 -0.000008392 -0.000004659 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751364 RMS 0.001732374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003416910 RMS 0.000731575 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.03D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 9.3113D-01 4.4080D-01 Trust test= 9.88D-01 RLast= 1.47D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00379 0.01328 0.03542 0.04234 Eigenvalues --- 0.04769 0.05378 0.05390 0.05570 0.05612 Eigenvalues --- 0.07304 0.08964 0.10912 0.12699 0.14201 Eigenvalues --- 0.14973 0.16000 0.16002 0.16490 0.16647 Eigenvalues --- 0.22263 0.24835 0.27555 0.29942 0.31416 Eigenvalues --- 0.32981 0.34050 0.34121 0.34248 0.34388 Eigenvalues --- 0.34498 0.34517 0.34597 0.34952 0.35290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48748080D-07 EMin= 2.96880511D-03 Quartic linear search produced a step of 0.00643. Iteration 1 RMS(Cart)= 0.00091271 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89292 -0.00001 -0.00000 0.00006 0.00006 2.89298 R2 2.06484 0.00001 -0.00000 0.00002 0.00002 2.06486 R3 2.06250 -0.00000 -0.00000 -0.00000 -0.00000 2.06250 R4 2.06820 -0.00001 0.00000 -0.00004 -0.00004 2.06816 R5 2.91633 0.00004 -0.00002 -0.00001 -0.00003 2.91630 R6 2.07199 -0.00002 0.00000 -0.00007 -0.00007 2.07192 R7 2.06723 0.00002 0.00000 0.00007 0.00007 2.06730 R8 2.89280 -0.00001 -0.00000 0.00005 0.00004 2.89284 R9 2.06723 0.00003 0.00000 0.00008 0.00008 2.06731 R10 2.07199 -0.00003 0.00000 -0.00008 -0.00008 2.07191 R11 2.06485 0.00001 -0.00000 0.00002 0.00002 2.06486 R12 2.06248 -0.00000 -0.00000 0.00001 0.00001 2.06249 R13 2.06820 -0.00001 0.00000 -0.00005 -0.00005 2.06815 A1 1.92884 0.00000 0.00001 -0.00002 -0.00001 1.92883 A2 1.95057 -0.00000 0.00000 -0.00008 -0.00008 1.95048 A3 1.95198 -0.00002 -0.00001 -0.00003 -0.00004 1.95194 A4 1.87606 0.00000 -0.00000 0.00005 0.00004 1.87610 A5 1.87426 0.00001 0.00000 0.00013 0.00014 1.87440 A6 1.87858 0.00000 0.00000 -0.00003 -0.00003 1.87854 A7 2.02010 0.00005 -0.00002 0.00011 0.00009 2.02019 A8 1.88070 0.00131 -0.00014 -0.00025 -0.00039 1.88031 A9 1.91535 -0.00136 0.00016 -0.00027 -0.00011 1.91524 A10 1.89624 -0.00003 0.00001 0.00004 0.00004 1.89629 A11 1.89833 0.00005 -0.00001 0.00026 0.00025 1.89858 A12 1.84506 -0.00000 0.00001 0.00011 0.00012 1.84518 A13 2.02010 0.00005 -0.00002 0.00009 0.00007 2.02017 A14 1.89828 0.00005 -0.00001 0.00030 0.00029 1.89857 A15 1.89622 -0.00003 0.00001 0.00004 0.00004 1.89626 A16 1.91538 -0.00136 0.00016 -0.00023 -0.00007 1.91530 A17 1.88075 0.00131 -0.00014 -0.00030 -0.00044 1.88031 A18 1.84506 -0.00000 0.00001 0.00011 0.00011 1.84517 A19 1.92883 0.00000 0.00001 -0.00002 -0.00002 1.92882 A20 1.95052 0.00000 0.00000 -0.00004 -0.00004 1.95047 A21 1.95200 -0.00002 -0.00001 -0.00008 -0.00009 1.95191 A22 1.87606 0.00000 -0.00000 0.00005 0.00005 1.87611 A23 1.87427 0.00001 0.00000 0.00014 0.00014 1.87442 A24 1.87860 0.00001 0.00000 -0.00003 -0.00003 1.87857 D1 3.09528 -0.00067 0.00002 -0.00157 -0.00154 3.09374 D2 -1.06189 0.00033 -0.00009 -0.00163 -0.00172 -1.06362 D3 0.93911 0.00033 -0.00007 -0.00178 -0.00185 0.93726 D4 -1.09944 -0.00067 0.00003 -0.00157 -0.00155 -1.10099 D5 1.02657 0.00033 -0.00009 -0.00164 -0.00173 1.02484 D6 3.02758 0.00033 -0.00007 -0.00179 -0.00186 3.02572 D7 1.00815 -0.00067 0.00002 -0.00170 -0.00168 1.00647 D8 3.13416 0.00032 -0.00009 -0.00177 -0.00186 3.13230 D9 -1.14802 0.00033 -0.00008 -0.00192 -0.00199 -1.15001 D10 0.62832 0.00342 0.00000 0.00000 0.00000 0.62832 D11 2.79336 0.00169 0.00019 -0.00000 0.00019 2.79355 D12 -1.48942 0.00170 0.00019 0.00030 0.00049 -1.48893 D13 -1.48938 0.00170 0.00019 0.00022 0.00041 -1.48896 D14 0.67567 -0.00003 0.00038 0.00022 0.00060 0.67627 D15 2.67607 -0.00002 0.00038 0.00052 0.00091 2.67697 D16 2.79337 0.00169 0.00019 -0.00007 0.00012 2.79349 D17 -1.32477 -0.00004 0.00037 -0.00007 0.00030 -1.32447 D18 0.67563 -0.00003 0.00038 0.00023 0.00061 0.67624 D19 3.09486 -0.00067 0.00002 -0.00155 -0.00153 3.09333 D20 -1.09989 -0.00067 0.00003 -0.00153 -0.00151 -1.10140 D21 1.00771 -0.00067 0.00002 -0.00166 -0.00164 1.00607 D22 0.93874 0.00033 -0.00007 -0.00183 -0.00191 0.93684 D23 3.02717 0.00033 -0.00007 -0.00181 -0.00188 3.02529 D24 -1.14842 0.00033 -0.00008 -0.00194 -0.00202 -1.15043 D25 -1.06230 0.00033 -0.00009 -0.00167 -0.00176 -1.06406 D26 1.02613 0.00033 -0.00009 -0.00165 -0.00174 1.02439 D27 3.13373 0.00032 -0.00009 -0.00178 -0.00187 3.13185 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000913 0.001200 YES Predicted change in Energy=-1.329545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118920 -0.194004 -0.013021 2 6 0 0.025829 0.121766 1.477950 3 6 0 1.424863 -0.121791 2.082079 4 6 0 2.609327 0.194035 1.165170 5 1 0 3.553722 0.038576 1.692328 6 1 0 2.618086 -0.445564 0.280842 7 1 0 2.593085 1.233304 0.822525 8 1 0 -1.150104 -0.038156 -0.339081 9 1 0 0.519073 0.445355 -0.625718 10 1 0 0.141249 -1.233370 -0.236160 11 1 0 1.512583 0.451451 3.009699 12 1 0 1.501407 -1.175401 2.375601 13 1 0 -0.240371 1.175357 1.623561 14 1 0 -0.709533 -0.451556 2.050059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530901 0.000000 3 C 2.603445 1.543239 0.000000 4 C 2.997005 2.603366 1.530825 0.000000 5 H 4.055935 3.535379 2.170176 1.092678 0.000000 6 H 2.764207 2.911139 2.184735 1.091421 1.761278 7 H 3.176526 2.873308 2.188036 1.094417 1.762600 8 H 1.092677 2.170252 3.535458 4.055861 5.124304 9 H 1.091427 2.184815 2.911061 2.763983 3.840300 10 H 1.094422 2.188125 2.873588 3.176888 4.120908 11 H 3.495032 2.159950 1.093974 2.161342 2.464179 12 H 3.048625 2.160034 1.096407 2.137285 2.480443 13 H 2.137358 1.096412 2.160055 3.048589 3.961331 14 H 2.161355 1.093967 2.159957 3.494946 4.306221 6 7 8 9 10 6 H 0.000000 7 H 1.764269 0.000000 8 H 3.840514 4.120364 0.000000 9 H 2.453863 2.649490 1.761277 0.000000 10 H 2.650028 3.635491 1.762590 1.764263 0.000000 11 H 3.077895 2.561739 4.306268 3.768733 3.905737 12 H 2.483475 3.066866 3.961481 3.549612 2.945282 13 H 3.549797 2.945079 2.480361 2.483730 3.066947 14 H 3.768715 3.905493 2.464344 3.077939 2.561614 11 12 13 14 11 H 0.000000 12 H 1.746097 0.000000 13 H 2.349098 3.020830 0.000000 14 H 2.583433 2.349081 1.746098 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3508844 5.1012452 4.0426519 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4664254771 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.37D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000017 0.000234 0.000043 Rot= 1.000000 -0.000016 0.000000 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504810149 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998511 -0.003623941 0.000869870 2 6 0.001454416 0.006753075 -0.000669219 3 6 -0.000509395 -0.006757954 -0.001522556 4 6 0.000055457 0.003627946 0.001321266 5 1 0.000000568 0.000000411 -0.000004148 6 1 -0.000001816 0.000000655 -0.000001939 7 1 0.000001687 0.000002568 -0.000000787 8 1 0.000000934 0.000000042 0.000001776 9 1 0.000000972 0.000000792 -0.000001418 10 1 -0.000002529 -0.000000745 0.000001369 11 1 -0.000001560 -0.000003523 -0.000005136 12 1 -0.000000937 -0.000002770 0.000005799 13 1 -0.000002593 0.000000307 0.000003390 14 1 0.000003306 0.000003137 0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757954 RMS 0.001733510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003431838 RMS 0.000734611 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 11 out of 101 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= -1.16D-07 DEPred=-1.33D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 7.67D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00313 0.00379 0.01331 0.03545 0.04232 Eigenvalues --- 0.04769 0.05375 0.05391 0.05570 0.05613 Eigenvalues --- 0.07402 0.08968 0.10918 0.12702 0.14226 Eigenvalues --- 0.14921 0.16000 0.16001 0.16488 0.16656 Eigenvalues --- 0.22273 0.24825 0.28158 0.29947 0.32013 Eigenvalues --- 0.32969 0.34039 0.34121 0.34248 0.34388 Eigenvalues --- 0.34498 0.34519 0.34597 0.34962 0.35516 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.82440896D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90261 0.09739 Iteration 1 RMS(Cart)= 0.00011552 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 -0.00000 -0.00001 -0.00001 -0.00002 2.89296 R2 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R3 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R4 2.06816 0.00000 0.00000 -0.00000 0.00000 2.06816 R5 2.91630 -0.00000 0.00000 0.00002 0.00003 2.91633 R6 2.07192 0.00000 0.00001 -0.00000 0.00000 2.07192 R7 2.06730 -0.00000 -0.00001 -0.00000 -0.00001 2.06729 R8 2.89284 0.00000 -0.00000 0.00000 -0.00000 2.89284 R9 2.06731 -0.00001 -0.00001 -0.00001 -0.00002 2.06729 R10 2.07191 0.00000 0.00001 0.00000 0.00001 2.07192 R11 2.06486 -0.00000 -0.00000 0.00000 -0.00000 2.06486 R12 2.06249 0.00000 -0.00000 -0.00000 -0.00000 2.06249 R13 2.06815 0.00000 0.00000 0.00000 0.00001 2.06815 A1 1.92883 0.00000 0.00000 0.00001 0.00001 1.92884 A2 1.95048 0.00000 0.00001 0.00001 0.00002 1.95051 A3 1.95194 -0.00000 0.00000 -0.00002 -0.00002 1.95192 A4 1.87610 -0.00000 -0.00000 0.00000 -0.00000 1.87610 A5 1.87440 -0.00000 -0.00001 -0.00000 -0.00001 1.87438 A6 1.87854 0.00000 0.00000 -0.00000 0.00000 1.87855 A7 2.02019 -0.00000 -0.00001 -0.00005 -0.00006 2.02013 A8 1.88031 0.00135 0.00004 -0.00001 0.00003 1.88034 A9 1.91524 -0.00133 0.00001 0.00002 0.00003 1.91527 A10 1.89629 -0.00003 -0.00000 0.00002 0.00002 1.89630 A11 1.89858 0.00006 -0.00002 0.00003 0.00001 1.89859 A12 1.84518 -0.00002 -0.00001 -0.00001 -0.00002 1.84516 A13 2.02017 -0.00000 -0.00001 -0.00004 -0.00005 2.02013 A14 1.89857 0.00005 -0.00003 0.00001 -0.00002 1.89854 A15 1.89626 -0.00003 -0.00000 0.00002 0.00002 1.89628 A16 1.91530 -0.00133 0.00001 -0.00000 0.00001 1.91531 A17 1.88031 0.00135 0.00004 0.00002 0.00007 1.88037 A18 1.84517 -0.00002 -0.00001 -0.00001 -0.00002 1.84515 A19 1.92882 0.00000 0.00000 0.00003 0.00003 1.92884 A20 1.95047 -0.00000 0.00000 -0.00000 0.00000 1.95048 A21 1.95191 0.00000 0.00001 -0.00001 -0.00000 1.95191 A22 1.87611 -0.00000 -0.00000 -0.00000 -0.00001 1.87610 A23 1.87442 -0.00000 -0.00001 -0.00000 -0.00002 1.87440 A24 1.87857 -0.00000 0.00000 -0.00001 -0.00000 1.87857 D1 3.09374 -0.00067 0.00015 0.00000 0.00015 3.09389 D2 -1.06362 0.00032 0.00017 -0.00001 0.00015 -1.06346 D3 0.93726 0.00035 0.00018 -0.00001 0.00017 0.93742 D4 -1.10099 -0.00067 0.00015 0.00002 0.00017 -1.10082 D5 1.02484 0.00032 0.00017 0.00001 0.00017 1.02502 D6 3.02572 0.00035 0.00018 0.00000 0.00018 3.02590 D7 1.00647 -0.00067 0.00016 0.00001 0.00018 1.00665 D8 3.13230 0.00032 0.00018 -0.00000 0.00018 3.13248 D9 -1.15001 0.00035 0.00019 -0.00000 0.00019 -1.14982 D10 0.62832 0.00343 -0.00000 0.00000 0.00000 0.62832 D11 2.79355 0.00170 -0.00002 -0.00002 -0.00004 2.79351 D12 -1.48893 0.00169 -0.00005 -0.00002 -0.00006 -1.48899 D13 -1.48896 0.00169 -0.00004 0.00003 -0.00001 -1.48897 D14 0.67627 -0.00004 -0.00006 0.00001 -0.00005 0.67622 D15 2.67697 -0.00005 -0.00009 0.00001 -0.00007 2.67690 D16 2.79349 0.00170 -0.00001 0.00001 0.00000 2.79349 D17 -1.32447 -0.00003 -0.00003 -0.00001 -0.00004 -1.32451 D18 0.67624 -0.00004 -0.00006 -0.00001 -0.00007 0.67618 D19 3.09333 -0.00067 0.00015 -0.00002 0.00013 3.09347 D20 -1.10140 -0.00067 0.00015 -0.00001 0.00014 -1.10125 D21 1.00607 -0.00067 0.00016 -0.00002 0.00014 1.00620 D22 0.93684 0.00035 0.00019 0.00001 0.00019 0.93703 D23 3.02529 0.00035 0.00018 0.00002 0.00020 3.02549 D24 -1.15043 0.00035 0.00020 0.00000 0.00020 -1.15023 D25 -1.06406 0.00032 0.00017 0.00000 0.00017 -1.06389 D26 1.02439 0.00032 0.00017 0.00001 0.00018 1.02457 D27 3.13185 0.00032 0.00018 -0.00000 0.00018 3.13203 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.874485D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5432 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,14) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5138 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7545 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8378 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4927 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.395 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7485 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.7338 -DE/DX = 0.0014 ! ! A9 A(1,2,14) 109.7351 -DE/DX = -0.0013 ! ! A10 A(3,2,13) 108.6492 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7808 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.7208 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.7475 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7799 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.6479 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7389 -DE/DX = -0.0013 ! ! A17 A(4,3,12) 107.7336 -DE/DX = 0.0014 ! ! A18 A(11,3,12) 105.7205 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.513 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7538 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8364 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4932 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3962 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6341 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.2581 -DE/DX = -0.0007 ! ! D2 D(8,1,2,13) -60.9407 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 53.7009 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -63.0819 -DE/DX = -0.0007 ! ! D5 D(9,1,2,13) 58.7193 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 173.3609 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 57.6665 -DE/DX = -0.0007 ! ! D8 D(10,1,2,13) 179.4676 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -65.8908 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 36.0 -DE/DX = 0.0034 ! ! D11 D(1,2,3,11) 160.0586 -DE/DX = 0.0017 ! ! D12 D(1,2,3,12) -85.3094 -DE/DX = 0.0017 ! ! D13 D(13,2,3,4) -85.3114 -DE/DX = 0.0017 ! ! D14 D(13,2,3,11) 38.7472 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 153.3793 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 160.0551 -DE/DX = 0.0017 ! ! D17 D(14,2,3,11) -75.8863 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 38.7457 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.235 -DE/DX = -0.0007 ! ! D20 D(2,3,4,6) -63.1054 -DE/DX = -0.0007 ! ! D21 D(2,3,4,7) 57.6433 -DE/DX = -0.0007 ! ! D22 D(11,3,4,5) 53.6767 -DE/DX = 0.0003 ! ! D23 D(11,3,4,6) 173.3364 -DE/DX = 0.0003 ! ! D24 D(11,3,4,7) -65.9149 -DE/DX = 0.0003 ! ! D25 D(12,3,4,5) -60.9664 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 58.6933 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) 179.4419 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00864638 RMS(Int)= 0.00637570 Iteration 2 RMS(Cart)= 0.00004324 RMS(Int)= 0.00637563 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637563 Iteration 1 RMS(Cart)= 0.00569966 RMS(Int)= 0.00420107 Iteration 2 RMS(Cart)= 0.00375680 RMS(Int)= 0.00464920 Iteration 3 RMS(Cart)= 0.00247588 RMS(Int)= 0.00534457 Iteration 4 RMS(Cart)= 0.00163160 RMS(Int)= 0.00591830 Iteration 5 RMS(Cart)= 0.00107518 RMS(Int)= 0.00633258 Iteration 6 RMS(Cart)= 0.00070850 RMS(Int)= 0.00661823 Iteration 7 RMS(Cart)= 0.00046687 RMS(Int)= 0.00681121 Iteration 8 RMS(Cart)= 0.00030764 RMS(Int)= 0.00694027 Iteration 9 RMS(Cart)= 0.00020272 RMS(Int)= 0.00702608 Iteration 10 RMS(Cart)= 0.00013358 RMS(Int)= 0.00708294 Iteration 11 RMS(Cart)= 0.00008802 RMS(Int)= 0.00712055 Iteration 12 RMS(Cart)= 0.00005800 RMS(Int)= 0.00714539 Iteration 13 RMS(Cart)= 0.00003822 RMS(Int)= 0.00716178 Iteration 14 RMS(Cart)= 0.00002518 RMS(Int)= 0.00717260 Iteration 15 RMS(Cart)= 0.00001659 RMS(Int)= 0.00717973 Iteration 16 RMS(Cart)= 0.00001094 RMS(Int)= 0.00718443 Iteration 17 RMS(Cart)= 0.00000721 RMS(Int)= 0.00718752 Iteration 18 RMS(Cart)= 0.00000475 RMS(Int)= 0.00718957 Iteration 19 RMS(Cart)= 0.00000313 RMS(Int)= 0.00719091 Iteration 20 RMS(Cart)= 0.00000206 RMS(Int)= 0.00719180 Iteration 21 RMS(Cart)= 0.00000136 RMS(Int)= 0.00719238 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00719277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130160 -0.208180 -0.013052 2 6 0 0.031672 0.135153 1.470072 3 6 0 1.426588 -0.135200 2.072413 4 6 0 2.617065 0.208219 1.173329 5 1 0 3.557875 0.042124 1.703654 6 1 0 2.634870 -0.408109 0.272718 7 1 0 2.599952 1.256039 0.857723 8 1 0 -1.161184 -0.041684 -0.334332 9 1 0 0.513491 0.407898 -0.643495 10 1 0 0.110907 -1.256094 -0.217008 11 1 0 1.524524 0.430027 3.003919 12 1 0 1.485200 -1.191963 2.358718 13 1 0 -0.216962 1.191902 1.623764 14 1 0 -0.713544 -0.430131 2.037413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530923 0.000000 3 C 2.603450 1.543274 0.000000 4 C 3.021280 2.603392 1.530857 0.000000 5 H 4.075701 3.535155 2.170210 1.092683 0.000000 6 H 2.786938 2.916407 2.184794 1.091456 1.761315 7 H 3.218027 2.868347 2.188104 1.094453 1.762614 8 H 1.092681 2.170265 3.535213 4.075617 5.141005 9 H 1.091466 2.184881 2.916308 2.786708 3.861499 10 H 1.094456 2.188170 2.868600 3.218396 4.154023 11 H 3.499628 2.160611 1.093973 2.143340 2.444519 12 H 3.033564 2.159554 1.096428 2.155638 2.499612 13 H 2.155674 1.096430 2.159570 3.033518 3.946868 14 H 2.143363 1.093969 2.160642 3.499583 4.310387 6 7 8 9 10 6 H 0.000000 7 H 1.764324 0.000000 8 H 3.861709 4.153459 0.000000 9 H 2.450624 2.706717 1.761318 0.000000 10 H 2.707267 3.696106 1.762604 1.764322 0.000000 11 H 3.065094 2.538700 4.310389 3.785010 3.900729 12 H 2.507502 3.080320 3.947025 3.537945 2.920130 13 H 3.538122 2.919921 2.499486 2.507726 3.080361 14 H 3.785037 3.900524 2.444677 3.065154 2.538572 11 12 13 14 11 H 0.000000 12 H 1.746048 0.000000 13 H 2.349054 3.019988 0.000000 14 H 2.585141 2.349063 1.746050 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4555023 5.0411304 4.0310441 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3580567386 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.91D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001131 -0.003419 -0.002615 Rot= 1.000000 0.000260 -0.000000 -0.000606 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505225410 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010441 -0.000886700 0.000311712 2 6 0.000740456 0.003192793 0.000336179 3 6 -0.000757685 -0.003191990 -0.000301695 4 6 -0.000211804 0.000885738 0.000211937 5 1 0.000000463 -0.000035987 -0.000050935 6 1 0.000294430 0.000062170 -0.000314365 7 1 -0.000421481 -0.000090521 0.000223208 8 1 0.000034592 0.000036232 -0.000032427 9 1 0.000020898 -0.000062145 -0.000432912 10 1 0.000126916 0.000091252 0.000462783 11 1 -0.001580243 -0.000609431 0.000960022 12 1 0.001499577 0.000127858 -0.001242460 13 1 -0.000122010 -0.000127855 -0.001941773 14 1 0.000386331 0.000608585 0.001810727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192793 RMS 0.000970135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344485 RMS 0.000640605 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00379 0.01330 0.03557 0.04234 Eigenvalues --- 0.04764 0.05373 0.05391 0.05570 0.05613 Eigenvalues --- 0.07391 0.08961 0.10910 0.12698 0.14231 Eigenvalues --- 0.14919 0.16000 0.16001 0.16487 0.16649 Eigenvalues --- 0.22329 0.24787 0.28163 0.29951 0.32038 Eigenvalues --- 0.32972 0.34041 0.34121 0.34248 0.34388 Eigenvalues --- 0.34498 0.34520 0.34596 0.34966 0.35533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90133599D-04 EMin= 3.13479865D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01514572 RMS(Int)= 0.00020705 Iteration 2 RMS(Cart)= 0.00022290 RMS(Int)= 0.00006166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006166 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89302 -0.00013 0.00000 -0.00045 -0.00045 2.89257 R2 2.06487 -0.00002 0.00000 -0.00006 -0.00006 2.06481 R3 2.06257 0.00023 0.00000 0.00003 0.00003 2.06260 R4 2.06822 -0.00015 0.00000 0.00008 0.00008 2.06830 R5 2.91637 -0.00077 0.00000 -0.00341 -0.00341 2.91295 R6 2.07195 -0.00037 0.00000 0.00019 0.00019 2.07214 R7 2.06730 0.00036 0.00000 0.00027 0.00027 2.06758 R8 2.89290 -0.00012 0.00000 -0.00025 -0.00025 2.89265 R9 2.06731 0.00036 0.00000 0.00021 0.00021 2.06752 R10 2.07195 -0.00037 0.00000 0.00025 0.00025 2.07220 R11 2.06487 -0.00002 0.00000 -0.00004 -0.00004 2.06484 R12 2.06255 0.00023 0.00000 -0.00002 -0.00002 2.06253 R13 2.06822 -0.00014 0.00000 0.00012 0.00012 2.06833 A1 1.92882 0.00008 0.00000 0.00133 0.00133 1.93014 A2 1.95051 0.00066 0.00000 0.00032 0.00032 1.95083 A3 1.95194 -0.00080 0.00000 -0.00189 -0.00189 1.95005 A4 1.87611 -0.00024 0.00000 -0.00022 -0.00022 1.87589 A5 1.87437 0.00027 0.00000 0.00043 0.00043 1.87480 A6 1.87855 0.00002 0.00000 0.00006 0.00006 1.87861 A7 2.02014 -0.00099 0.00000 -0.00358 -0.00370 2.01644 A8 1.90496 -0.00032 0.00000 -0.02144 -0.02144 1.88352 A9 1.89075 0.00094 0.00000 0.02441 0.02446 1.91520 A10 1.89558 0.00134 0.00000 0.00166 0.00147 1.89705 A11 1.89947 -0.00080 0.00000 -0.00144 -0.00152 1.89794 A12 1.84508 -0.00011 0.00000 0.00084 0.00099 1.84607 A13 2.02014 -0.00099 0.00000 -0.00344 -0.00355 2.01659 A14 1.89942 -0.00080 0.00000 -0.00167 -0.00176 1.89766 A15 1.89555 0.00134 0.00000 0.00167 0.00150 1.89705 A16 1.89079 0.00094 0.00000 0.02423 0.02428 1.91507 A17 1.90499 -0.00032 0.00000 -0.02116 -0.02115 1.88383 A18 1.84507 -0.00011 0.00000 0.00079 0.00094 1.84601 A19 1.92882 0.00008 0.00000 0.00147 0.00147 1.93029 A20 1.95048 0.00065 0.00000 0.00013 0.00013 1.95061 A21 1.95193 -0.00079 0.00000 -0.00175 -0.00175 1.95018 A22 1.87612 -0.00023 0.00000 -0.00023 -0.00023 1.87588 A23 1.87439 0.00027 0.00000 0.00039 0.00039 1.87478 A24 1.87856 0.00003 0.00000 0.00002 0.00002 1.87858 D1 3.08165 -0.00071 0.00000 0.00390 0.00388 3.08552 D2 -1.05741 0.00010 0.00000 -0.01361 -0.01351 -1.07092 D3 0.94362 0.00030 0.00000 -0.01081 -0.01089 0.93273 D4 -1.11306 -0.00052 0.00000 0.00473 0.00471 -1.10835 D5 1.03107 0.00029 0.00000 -0.01278 -0.01268 1.01839 D6 3.03210 0.00049 0.00000 -0.00998 -0.01006 3.02204 D7 0.99442 -0.00058 0.00000 0.00371 0.00369 0.99811 D8 3.13855 0.00022 0.00000 -0.01380 -0.01371 3.12484 D9 -1.14361 0.00042 0.00000 -0.01101 -0.01108 -1.15469 D10 0.69115 0.00108 0.00000 0.00000 0.00000 0.69115 D11 2.82457 0.00099 0.00000 0.02816 0.02814 2.85271 D12 -1.45795 0.00114 0.00000 0.02909 0.02911 -1.42884 D13 -1.45793 0.00114 0.00000 0.02958 0.02960 -1.42833 D14 0.67550 0.00105 0.00000 0.05774 0.05774 0.73324 D15 2.67617 0.00121 0.00000 0.05868 0.05871 2.73487 D16 2.82455 0.00099 0.00000 0.02847 0.02845 2.85301 D17 -1.32521 0.00090 0.00000 0.05662 0.05659 -1.26861 D18 0.67546 0.00105 0.00000 0.05756 0.05756 0.73302 D19 3.08122 -0.00070 0.00000 0.00393 0.00391 3.08513 D20 -1.11350 -0.00052 0.00000 0.00471 0.00469 -1.10881 D21 0.99398 -0.00058 0.00000 0.00360 0.00358 0.99755 D22 0.94322 0.00030 0.00000 -0.01044 -0.01051 0.93271 D23 3.03169 0.00049 0.00000 -0.00966 -0.00973 3.02196 D24 -1.14403 0.00042 0.00000 -0.01077 -0.01084 -1.15487 D25 -1.05784 0.00010 0.00000 -0.01323 -0.01314 -1.07098 D26 1.03063 0.00029 0.00000 -0.01245 -0.01236 1.01827 D27 3.13810 0.00022 0.00000 -0.01356 -0.01347 3.12463 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.046865 0.001800 NO RMS Displacement 0.015189 0.001200 NO Predicted change in Energy=-1.990179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125124 -0.211053 -0.009690 2 6 0 0.031091 0.134358 1.473307 3 6 0 1.424586 -0.134553 2.074955 4 6 0 2.611262 0.211144 1.171954 5 1 0 3.555043 0.043778 1.696531 6 1 0 2.624805 -0.401974 0.269096 7 1 0 2.591295 1.260118 0.860156 8 1 0 -1.154029 -0.043339 -0.336972 9 1 0 0.523020 0.401872 -0.638624 10 1 0 0.115177 -1.260099 -0.208908 11 1 0 1.509673 0.408806 3.020759 12 1 0 1.496160 -1.197549 2.334491 13 1 0 -0.206776 1.197377 1.598964 14 1 0 -0.715889 -0.408886 2.059817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530684 0.000000 3 C 2.598692 1.541468 0.000000 4 C 3.010372 2.598844 1.530724 0.000000 5 H 4.064450 3.532176 2.171140 1.092664 0.000000 6 H 2.770610 2.909489 2.184757 1.091443 1.761138 7 H 3.209347 2.863204 2.186791 1.094515 1.762900 8 H 1.092651 2.170989 3.531992 4.064361 5.130114 9 H 1.091479 2.184906 2.909310 2.770437 3.843741 10 H 1.094499 2.186648 2.863116 3.209637 4.142881 11 H 3.498629 2.157807 1.094086 2.161168 2.463811 12 H 3.016110 2.159175 1.096558 2.139943 2.487344 13 H 2.139652 1.096531 2.159155 3.016012 3.935936 14 H 2.161250 1.094115 2.158037 3.498953 4.310191 6 7 8 9 10 6 H 0.000000 7 H 1.764376 0.000000 8 H 3.843894 4.142410 0.000000 9 H 2.426442 2.694567 1.761164 0.000000 10 H 2.695013 3.691280 1.762892 1.764409 0.000000 11 H 3.077748 2.561805 4.309767 3.790068 3.893663 12 H 2.484479 3.068079 3.936040 3.513483 2.894806 13 H 3.513448 2.894646 2.486867 2.484398 3.067775 14 H 3.790379 3.893871 2.463775 3.077956 2.561709 11 12 13 14 11 H 0.000000 12 H 1.746860 0.000000 13 H 2.364221 3.029300 0.000000 14 H 2.558350 2.364444 1.746901 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4236674 5.0716362 4.0481386 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4816542264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.83D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000936 -0.002385 0.002163 Rot= 1.000000 0.000172 -0.000001 -0.000427 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505420637 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072613 -0.003335037 0.000851319 2 6 0.001556813 0.006138738 -0.000658629 3 6 -0.000575746 -0.006101481 -0.001534270 4 6 0.000074753 0.003301849 0.001358535 5 1 -0.000007159 -0.000005899 0.000005928 6 1 0.000010800 -0.000004516 0.000001122 7 1 -0.000008453 -0.000010187 -0.000002620 8 1 -0.000007128 0.000002353 -0.000007886 9 1 -0.000019459 -0.000002229 0.000013235 10 1 0.000006712 -0.000001471 -0.000015475 11 1 0.000020868 0.000011493 0.000024888 12 1 0.000004450 0.000010112 -0.000034901 13 1 0.000017603 0.000008586 0.000007797 14 1 -0.000001440 -0.000012313 -0.000009046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006138738 RMS 0.001590229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003184929 RMS 0.000682173 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 12 out of 101 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= -1.95D-04 DEPred=-1.99D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 9.3113D-01 4.3039D-01 Trust test= 9.81D-01 RLast= 1.43D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00379 0.01357 0.03560 0.04232 Eigenvalues --- 0.04773 0.05383 0.05398 0.05566 0.05607 Eigenvalues --- 0.07392 0.08931 0.10896 0.12677 0.14240 Eigenvalues --- 0.14921 0.16000 0.16001 0.16480 0.16658 Eigenvalues --- 0.22278 0.24857 0.28172 0.29948 0.32049 Eigenvalues --- 0.32968 0.34042 0.34121 0.34248 0.34388 Eigenvalues --- 0.34498 0.34519 0.34598 0.34963 0.35548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20411313D-07 EMin= 3.13368532D-03 Quartic linear search produced a step of -0.00170. Iteration 1 RMS(Cart)= 0.00066871 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89257 0.00005 0.00000 0.00021 0.00021 2.89278 R2 2.06481 0.00001 0.00000 0.00001 0.00001 2.06482 R3 2.06260 -0.00002 -0.00000 -0.00004 -0.00004 2.06256 R4 2.06830 0.00001 -0.00000 0.00001 0.00001 2.06832 R5 2.91295 -0.00002 0.00001 -0.00022 -0.00022 2.91273 R6 2.07214 0.00001 -0.00000 0.00001 0.00001 2.07215 R7 2.06758 0.00000 -0.00000 0.00002 0.00002 2.06759 R8 2.89265 -0.00001 0.00000 0.00001 0.00001 2.89266 R9 2.06752 0.00003 -0.00000 0.00008 0.00008 2.06760 R10 2.07220 -0.00002 -0.00000 -0.00005 -0.00005 2.07215 R11 2.06484 -0.00000 0.00000 -0.00002 -0.00002 2.06482 R12 2.06253 0.00000 0.00000 0.00001 0.00001 2.06254 R13 2.06833 -0.00001 -0.00000 -0.00002 -0.00002 2.06831 A1 1.93014 0.00001 -0.00000 0.00000 -0.00000 1.93014 A2 1.95083 -0.00001 -0.00000 -0.00014 -0.00014 1.95068 A3 1.95005 0.00002 0.00000 0.00016 0.00017 1.95022 A4 1.87589 -0.00001 0.00000 -0.00005 -0.00005 1.87585 A5 1.87480 -0.00001 -0.00000 0.00005 0.00005 1.87485 A6 1.87861 -0.00001 -0.00000 -0.00003 -0.00003 1.87858 A7 2.01644 0.00013 0.00001 0.00040 0.00041 2.01685 A8 1.88352 0.00123 0.00004 -0.00006 -0.00003 1.88349 A9 1.91520 -0.00129 -0.00004 -0.00018 -0.00022 1.91498 A10 1.89705 -0.00008 -0.00000 -0.00012 -0.00012 1.89693 A11 1.89794 0.00001 0.00000 -0.00011 -0.00011 1.89783 A12 1.84607 0.00001 -0.00000 0.00005 0.00005 1.84612 A13 2.01659 0.00009 0.00001 0.00021 0.00022 2.01681 A14 1.89766 0.00004 0.00000 0.00017 0.00018 1.89784 A15 1.89705 -0.00006 -0.00000 -0.00014 -0.00014 1.89691 A16 1.91507 -0.00128 -0.00004 0.00001 -0.00003 1.91505 A17 1.88383 0.00121 0.00004 -0.00037 -0.00034 1.88350 A18 1.84601 0.00001 -0.00000 0.00010 0.00009 1.84610 A19 1.93029 -0.00002 -0.00000 -0.00016 -0.00016 1.93013 A20 1.95061 0.00001 -0.00000 0.00002 0.00002 1.95062 A21 1.95018 -0.00000 0.00000 0.00002 0.00002 1.95020 A22 1.87588 -0.00000 0.00000 0.00000 0.00001 1.87589 A23 1.87478 0.00001 -0.00000 0.00010 0.00010 1.87487 A24 1.87858 -0.00000 -0.00000 0.00003 0.00003 1.87861 D1 3.08552 -0.00062 -0.00001 -0.00094 -0.00095 3.08458 D2 -1.07092 0.00031 0.00002 -0.00087 -0.00085 -1.07177 D3 0.93273 0.00032 0.00002 -0.00094 -0.00092 0.93181 D4 -1.10835 -0.00062 -0.00001 -0.00109 -0.00110 -1.10945 D5 1.01839 0.00030 0.00002 -0.00102 -0.00100 1.01739 D6 3.02204 0.00031 0.00002 -0.00109 -0.00108 3.02096 D7 0.99811 -0.00062 -0.00001 -0.00111 -0.00112 0.99699 D8 3.12484 0.00030 0.00002 -0.00105 -0.00102 3.12382 D9 -1.15469 0.00031 0.00002 -0.00111 -0.00110 -1.15579 D10 0.69115 0.00318 -0.00000 0.00000 0.00000 0.69115 D11 2.85271 0.00159 -0.00005 0.00031 0.00027 2.85298 D12 -1.42884 0.00158 -0.00005 0.00045 0.00040 -1.42844 D13 -1.42833 0.00155 -0.00005 -0.00010 -0.00015 -1.42848 D14 0.73324 -0.00004 -0.00010 0.00021 0.00012 0.73336 D15 2.73487 -0.00005 -0.00010 0.00035 0.00025 2.73512 D16 2.85301 0.00157 -0.00005 -0.00004 -0.00008 2.85292 D17 -1.26861 -0.00003 -0.00010 0.00028 0.00018 -1.26843 D18 0.73302 -0.00003 -0.00010 0.00041 0.00031 0.73333 D19 3.08513 -0.00061 -0.00001 -0.00069 -0.00070 3.08443 D20 -1.10881 -0.00062 -0.00001 -0.00078 -0.00079 -1.10959 D21 0.99755 -0.00061 -0.00001 -0.00072 -0.00072 0.99683 D22 0.93271 0.00030 0.00002 -0.00109 -0.00107 0.93163 D23 3.02196 0.00030 0.00002 -0.00118 -0.00116 3.02079 D24 -1.15487 0.00031 0.00002 -0.00112 -0.00110 -1.15597 D25 -1.07098 0.00030 0.00002 -0.00101 -0.00099 -1.07197 D26 1.01827 0.00030 0.00002 -0.00110 -0.00108 1.01719 D27 3.12463 0.00030 0.00002 -0.00104 -0.00101 3.12362 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002410 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-1.186039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125517 -0.210970 -0.009849 2 6 0 0.031245 0.134444 1.473204 3 6 0 1.424593 -0.134445 2.074906 4 6 0 2.611547 0.210990 1.172161 5 1 0 3.555063 0.044181 1.697374 6 1 0 2.625698 -0.402775 0.269747 7 1 0 2.591420 1.259732 0.859634 8 1 0 -1.154732 -0.044015 -0.336558 9 1 0 0.521745 0.402681 -0.638950 10 1 0 0.115617 -1.259749 -0.209505 11 1 0 1.509742 0.408752 3.020847 12 1 0 1.496102 -1.197494 2.334135 13 1 0 -0.206528 1.197481 1.598924 14 1 0 -0.715700 -0.408812 2.059763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530794 0.000000 3 C 2.599019 1.541352 0.000000 4 C 3.011099 2.598932 1.530730 0.000000 5 H 4.065265 3.532095 2.171022 1.092656 0.000000 6 H 2.772030 2.910001 2.184778 1.091448 1.761138 7 H 3.209472 2.863082 2.186801 1.094503 1.762947 8 H 1.092656 2.171089 3.532175 4.065233 5.130968 9 H 1.091459 2.184888 2.910095 2.772028 3.845510 10 H 1.094506 2.186870 2.863260 3.209632 4.143212 11 H 3.499035 2.157869 1.094129 2.161186 2.463296 12 H 3.016146 2.158950 1.096534 2.139680 2.487276 13 H 2.139731 1.096536 2.158968 3.016097 3.935653 14 H 2.161192 1.094123 2.157860 3.498938 4.309982 6 7 8 9 10 6 H 0.000000 7 H 1.764390 0.000000 8 H 3.845513 4.142980 0.000000 9 H 2.429220 2.695152 1.761123 0.000000 10 H 2.695291 3.690588 1.762935 1.764380 0.000000 11 H 3.077741 2.562232 4.310057 3.790816 3.893925 12 H 2.483801 3.067871 3.935739 3.514138 2.894774 13 H 3.514120 2.894639 2.487266 2.483982 3.067926 14 H 3.790665 3.893763 2.463368 3.077798 2.562178 11 12 13 14 11 H 0.000000 12 H 1.746937 0.000000 13 H 2.364221 3.029091 0.000000 14 H 2.558259 2.364184 1.746943 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4258555 5.0700135 4.0472693 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4765888718 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.83D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000028 0.000099 -0.000040 Rot= 1.000000 0.000006 0.000003 0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505420755 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001021256 -0.003312561 0.000891418 2 6 0.001477816 0.006142651 -0.000681139 3 6 -0.000516485 -0.006144566 -0.001545612 4 6 0.000054538 0.003314334 0.001351294 5 1 0.000003718 -0.000001602 -0.000002649 6 1 0.000000691 -0.000000147 -0.000003926 7 1 0.000001695 -0.000002669 -0.000002560 8 1 -0.000002047 0.000001852 0.000001797 9 1 -0.000000072 0.000000191 -0.000003132 10 1 -0.000001062 0.000002238 0.000000246 11 1 0.000001414 0.000000429 -0.000003155 12 1 0.000001951 -0.000003698 -0.000000567 13 1 0.000000188 0.000003431 -0.000001464 14 1 -0.000001090 0.000000114 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144566 RMS 0.001591764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003181880 RMS 0.000681093 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 12 out of 101 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= -1.18D-07 DEPred=-1.19D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 4.36D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00324 0.00379 0.01351 0.03578 0.04233 Eigenvalues --- 0.04773 0.05384 0.05399 0.05555 0.05610 Eigenvalues --- 0.07364 0.08968 0.10898 0.12668 0.14379 Eigenvalues --- 0.14895 0.16000 0.16013 0.16420 0.16739 Eigenvalues --- 0.22375 0.24493 0.27654 0.30134 0.31766 Eigenvalues --- 0.32987 0.34006 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34523 0.34627 0.35088 0.35285 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.08688041D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93659 0.06341 Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89278 -0.00001 -0.00001 -0.00001 -0.00003 2.89275 R2 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R3 2.06256 0.00000 0.00000 0.00001 0.00001 2.06257 R4 2.06832 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 R5 2.91273 0.00000 0.00001 0.00000 0.00002 2.91275 R6 2.07215 0.00000 -0.00000 0.00001 0.00001 2.07216 R7 2.06759 0.00000 -0.00000 0.00000 0.00000 2.06759 R8 2.89266 -0.00000 -0.00000 -0.00001 -0.00001 2.89265 R9 2.06760 -0.00000 -0.00001 -0.00000 -0.00001 2.06760 R10 2.07215 0.00000 0.00000 0.00001 0.00001 2.07216 R11 2.06482 0.00000 0.00000 0.00001 0.00001 2.06483 R12 2.06254 0.00000 -0.00000 0.00001 0.00001 2.06254 R13 2.06831 -0.00000 0.00000 -0.00001 -0.00000 2.06831 A1 1.93014 -0.00000 0.00000 -0.00001 -0.00001 1.93013 A2 1.95068 0.00000 0.00001 0.00001 0.00002 1.95070 A3 1.95022 0.00000 -0.00001 0.00002 0.00001 1.95023 A4 1.87585 -0.00000 0.00000 -0.00001 -0.00001 1.87584 A5 1.87485 0.00000 -0.00000 0.00001 0.00000 1.87486 A6 1.87858 -0.00000 0.00000 -0.00002 -0.00001 1.87857 A7 2.01685 0.00002 -0.00003 0.00004 0.00002 2.01687 A8 1.88349 0.00125 0.00000 -0.00003 -0.00002 1.88346 A9 1.91498 -0.00125 0.00001 -0.00003 -0.00001 1.91497 A10 1.89693 -0.00004 0.00001 -0.00002 -0.00001 1.89692 A11 1.89783 0.00005 0.00001 0.00001 0.00002 1.89785 A12 1.84612 -0.00001 -0.00000 0.00001 0.00001 1.84612 A13 2.01681 0.00002 -0.00001 0.00005 0.00003 2.01684 A14 1.89784 0.00004 -0.00001 0.00000 -0.00001 1.89783 A15 1.89691 -0.00004 0.00001 -0.00002 -0.00001 1.89690 A16 1.91505 -0.00125 0.00000 -0.00001 -0.00001 1.91504 A17 1.88350 0.00125 0.00002 -0.00004 -0.00001 1.88348 A18 1.84610 -0.00001 -0.00001 0.00002 0.00001 1.84611 A19 1.93013 0.00000 0.00001 -0.00000 0.00001 1.93014 A20 1.95062 0.00000 -0.00000 0.00001 0.00001 1.95063 A21 1.95020 0.00000 -0.00000 0.00002 0.00002 1.95022 A22 1.87589 -0.00000 -0.00000 -0.00001 -0.00001 1.87587 A23 1.87487 -0.00000 -0.00001 0.00000 -0.00000 1.87487 A24 1.87861 -0.00000 -0.00000 -0.00002 -0.00002 1.87859 D1 3.08458 -0.00062 0.00006 0.00001 0.00007 3.08465 D2 -1.07177 0.00030 0.00005 0.00000 0.00006 -1.07171 D3 0.93181 0.00032 0.00006 -0.00001 0.00005 0.93185 D4 -1.10945 -0.00062 0.00007 -0.00000 0.00007 -1.10938 D5 1.01739 0.00030 0.00006 -0.00001 0.00005 1.01744 D6 3.02096 0.00032 0.00007 -0.00003 0.00004 3.02100 D7 0.99699 -0.00062 0.00007 -0.00000 0.00007 0.99705 D8 3.12382 0.00030 0.00006 -0.00001 0.00005 3.12387 D9 -1.15579 0.00032 0.00007 -0.00003 0.00004 -1.15574 D10 0.69115 0.00318 -0.00000 0.00000 0.00000 0.69115 D11 2.85298 0.00158 -0.00002 0.00002 0.00000 2.85298 D12 -1.42844 0.00157 -0.00003 0.00003 0.00000 -1.42844 D13 -1.42848 0.00157 0.00001 0.00002 0.00003 -1.42845 D14 0.73336 -0.00003 -0.00001 0.00004 0.00003 0.73338 D15 2.73512 -0.00004 -0.00002 0.00005 0.00003 2.73515 D16 2.85292 0.00158 0.00001 0.00001 0.00001 2.85293 D17 -1.26843 -0.00003 -0.00001 0.00002 0.00001 -1.26842 D18 0.73333 -0.00004 -0.00002 0.00003 0.00001 0.73335 D19 3.08443 -0.00062 0.00004 0.00005 0.00009 3.08452 D20 -1.10959 -0.00062 0.00005 0.00003 0.00008 -1.10951 D21 0.99683 -0.00062 0.00005 0.00003 0.00008 0.99691 D22 0.93163 0.00032 0.00007 0.00002 0.00009 0.93172 D23 3.02079 0.00032 0.00007 0.00001 0.00008 3.02087 D24 -1.15597 0.00032 0.00007 0.00001 0.00008 -1.15589 D25 -1.07197 0.00030 0.00006 0.00003 0.00009 -1.07187 D26 1.01719 0.00030 0.00007 0.00002 0.00008 1.01728 D27 3.12362 0.00030 0.00006 0.00001 0.00008 3.12370 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.889025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0965 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.589 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.766 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7392 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4782 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4211 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5569 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.9159 -DE/DX = 0.0012 ! ! A9 A(1,2,14) 109.7205 -DE/DX = -0.0012 ! ! A10 A(3,2,13) 108.6861 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7378 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7747 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5546 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7381 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6848 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7241 -DE/DX = -0.0012 ! ! A17 A(4,3,12) 107.9164 -DE/DX = 0.0012 ! ! A18 A(11,3,12) 105.7739 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5882 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7624 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7384 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4804 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4224 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6366 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.7332 -DE/DX = -0.0006 ! ! D2 D(8,1,2,13) -61.408 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 53.3886 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -63.5668 -DE/DX = -0.0006 ! ! D5 D(9,1,2,13) 58.2919 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 173.0885 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 57.123 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) 178.9818 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -66.2216 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 39.5999 -DE/DX = 0.0032 ! ! D11 D(1,2,3,11) 163.4638 -DE/DX = 0.0016 ! ! D12 D(1,2,3,12) -81.8437 -DE/DX = 0.0016 ! ! D13 D(13,2,3,4) -81.8456 -DE/DX = 0.0016 ! ! D14 D(13,2,3,11) 42.0182 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 156.7107 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 163.4605 -DE/DX = 0.0016 ! ! D17 D(14,2,3,11) -72.6757 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 42.0168 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.725 -DE/DX = -0.0006 ! ! D20 D(2,3,4,6) -63.5751 -DE/DX = -0.0006 ! ! D21 D(2,3,4,7) 57.1142 -DE/DX = -0.0006 ! ! D22 D(11,3,4,5) 53.3787 -DE/DX = 0.0003 ! ! D23 D(11,3,4,6) 173.0786 -DE/DX = 0.0003 ! ! D24 D(11,3,4,7) -66.2321 -DE/DX = 0.0003 ! ! D25 D(12,3,4,5) -61.4191 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 58.2808 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) 178.9701 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00871816 RMS(Int)= 0.00637584 Iteration 2 RMS(Cart)= 0.00004317 RMS(Int)= 0.00637577 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637577 Iteration 1 RMS(Cart)= 0.00574635 RMS(Int)= 0.00420113 Iteration 2 RMS(Cart)= 0.00378732 RMS(Int)= 0.00464927 Iteration 3 RMS(Cart)= 0.00249590 RMS(Int)= 0.00534465 Iteration 4 RMS(Cart)= 0.00164476 RMS(Int)= 0.00591839 Iteration 5 RMS(Cart)= 0.00108384 RMS(Int)= 0.00633269 Iteration 6 RMS(Cart)= 0.00071421 RMS(Int)= 0.00661835 Iteration 7 RMS(Cart)= 0.00047063 RMS(Int)= 0.00681135 Iteration 8 RMS(Cart)= 0.00031013 RMS(Int)= 0.00694041 Iteration 9 RMS(Cart)= 0.00020436 RMS(Int)= 0.00702623 Iteration 10 RMS(Cart)= 0.00013466 RMS(Int)= 0.00708310 Iteration 11 RMS(Cart)= 0.00008874 RMS(Int)= 0.00712071 Iteration 12 RMS(Cart)= 0.00005847 RMS(Int)= 0.00714556 Iteration 13 RMS(Cart)= 0.00003853 RMS(Int)= 0.00716195 Iteration 14 RMS(Cart)= 0.00002539 RMS(Int)= 0.00717277 Iteration 15 RMS(Cart)= 0.00001673 RMS(Int)= 0.00717990 Iteration 16 RMS(Cart)= 0.00001102 RMS(Int)= 0.00718460 Iteration 17 RMS(Cart)= 0.00000726 RMS(Int)= 0.00718770 Iteration 18 RMS(Cart)= 0.00000479 RMS(Int)= 0.00718974 Iteration 19 RMS(Cart)= 0.00000315 RMS(Int)= 0.00719109 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00719197 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00719256 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00719294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137759 -0.225047 -0.009842 2 6 0 0.037611 0.147514 1.464550 3 6 0 1.426522 -0.147521 2.064330 4 6 0 2.619948 0.225066 1.181075 5 1 0 3.559520 0.047913 1.709979 6 1 0 2.644030 -0.365180 0.263265 7 1 0 2.598796 1.281473 0.895490 8 1 0 -1.166960 -0.047763 -0.331137 9 1 0 0.513884 0.365100 -0.656726 10 1 0 0.084485 -1.281485 -0.190273 11 1 0 1.521209 0.387720 3.013897 12 1 0 1.480264 -1.213370 2.316343 13 1 0 -0.182720 1.213354 1.598243 14 1 0 -0.718536 -0.387775 2.046640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530813 0.000000 3 C 2.599073 1.541382 0.000000 4 C 3.037406 2.599007 1.530760 0.000000 5 H 4.086828 3.531855 2.171045 1.092665 0.000000 6 H 2.798674 2.915366 2.184842 1.091488 1.761178 7 H 3.252378 2.858209 2.186878 1.094533 1.762967 8 H 1.092664 2.171087 3.531907 4.086795 5.149264 9 H 1.091500 2.184947 2.915448 2.798683 3.870116 10 H 1.094536 2.186933 2.858352 3.252517 4.177813 11 H 3.502950 2.158527 1.094133 2.143110 2.443436 12 H 3.000986 2.158426 1.096554 2.157964 2.506355 13 H 2.157999 1.096556 2.158444 3.000948 3.921109 14 H 2.143105 1.094130 2.158543 3.502892 4.313342 6 7 8 9 10 6 H 0.000000 7 H 1.764432 0.000000 8 H 3.870105 4.177607 0.000000 9 H 2.432532 2.756079 1.761165 0.000000 10 H 2.756190 3.750919 1.762959 1.764427 0.000000 11 H 3.064892 2.539219 4.313369 3.806401 3.888075 12 H 2.507769 3.081262 3.921171 3.502085 2.869837 13 H 3.502064 2.869726 2.506323 2.507924 3.081301 14 H 3.806282 3.887958 2.443464 3.064942 2.539161 11 12 13 14 11 H 0.000000 12 H 1.746925 0.000000 13 H 2.364132 3.028229 0.000000 14 H 2.559968 2.364121 1.746932 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5429881 5.0054281 4.0343069 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3604010023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.38D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001239 -0.003312 -0.002863 Rot= 1.000000 0.000253 -0.000000 -0.000587 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505786824 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045434 -0.000607704 0.000240519 2 6 0.000634132 0.002610403 0.000405715 3 6 -0.000737183 -0.002610068 -0.000174623 4 6 -0.000197471 0.000607957 0.000122835 5 1 0.000002335 -0.000040545 -0.000056277 6 1 0.000290253 0.000073592 -0.000325096 7 1 -0.000412357 -0.000112607 0.000226264 8 1 0.000037135 0.000040472 -0.000036899 9 1 0.000030314 -0.000075611 -0.000438151 10 1 0.000120074 0.000113486 0.000457488 11 1 -0.001577547 -0.000633381 0.000932029 12 1 0.001501229 0.000172941 -0.001217745 13 1 -0.000140440 -0.000172934 -0.001926569 14 1 0.000404093 0.000633999 0.001790508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610403 RMS 0.000866731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334669 RMS 0.000616258 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00379 0.01351 0.03589 0.04236 Eigenvalues --- 0.04769 0.05382 0.05399 0.05556 0.05611 Eigenvalues --- 0.07352 0.08962 0.10893 0.12665 0.14384 Eigenvalues --- 0.14897 0.16000 0.16013 0.16419 0.16732 Eigenvalues --- 0.22440 0.24462 0.27672 0.30139 0.31799 Eigenvalues --- 0.32989 0.34007 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34525 0.34627 0.35093 0.35299 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77358974D-04 EMin= 3.23957861D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01464531 RMS(Int)= 0.00019539 Iteration 2 RMS(Cart)= 0.00020964 RMS(Int)= 0.00005807 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005807 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89282 -0.00011 0.00000 -0.00014 -0.00014 2.89268 R2 2.06484 -0.00002 0.00000 -0.00005 -0.00005 2.06479 R3 2.06264 0.00024 0.00000 -0.00001 -0.00001 2.06263 R4 2.06837 -0.00016 0.00000 0.00005 0.00005 2.06843 R5 2.91279 -0.00072 0.00000 -0.00340 -0.00340 2.90938 R6 2.07219 -0.00038 0.00000 0.00012 0.00012 2.07231 R7 2.06761 0.00036 0.00000 0.00032 0.00032 2.06792 R8 2.89272 -0.00010 0.00000 -0.00020 -0.00020 2.89252 R9 2.06761 0.00036 0.00000 0.00034 0.00034 2.06795 R10 2.07219 -0.00037 0.00000 0.00011 0.00011 2.07230 R11 2.06484 -0.00002 0.00000 -0.00006 -0.00006 2.06478 R12 2.06261 0.00024 0.00000 -0.00000 -0.00000 2.06261 R13 2.06837 -0.00016 0.00000 0.00005 0.00005 2.06842 A1 1.93011 0.00008 0.00000 0.00125 0.00125 1.93136 A2 1.95070 0.00066 0.00000 0.00025 0.00025 1.95095 A3 1.95025 -0.00079 0.00000 -0.00176 -0.00176 1.94849 A4 1.87585 -0.00024 0.00000 -0.00026 -0.00026 1.87559 A5 1.87484 0.00027 0.00000 0.00045 0.00045 1.87530 A6 1.87857 0.00002 0.00000 0.00010 0.00010 1.87866 A7 2.01686 -0.00097 0.00000 -0.00296 -0.00307 2.01379 A8 1.90812 -0.00043 0.00000 -0.02084 -0.02083 1.88729 A9 1.89037 0.00103 0.00000 0.02365 0.02370 1.91407 A10 1.89617 0.00133 0.00000 0.00157 0.00141 1.89758 A11 1.89871 -0.00079 0.00000 -0.00179 -0.00187 1.89684 A12 1.84607 -0.00012 0.00000 0.00080 0.00094 1.84701 A13 2.01684 -0.00098 0.00000 -0.00305 -0.00316 2.01368 A14 1.89869 -0.00079 0.00000 -0.00165 -0.00173 1.89696 A15 1.89615 0.00133 0.00000 0.00157 0.00141 1.89755 A16 1.89044 0.00103 0.00000 0.02368 0.02372 1.91416 A17 1.90814 -0.00043 0.00000 -0.02091 -0.02091 1.88723 A18 1.84606 -0.00012 0.00000 0.00081 0.00094 1.84700 A19 1.93011 0.00008 0.00000 0.00120 0.00120 1.93131 A20 1.95063 0.00065 0.00000 0.00023 0.00023 1.95087 A21 1.95024 -0.00079 0.00000 -0.00180 -0.00180 1.94844 A22 1.87589 -0.00024 0.00000 -0.00020 -0.00021 1.87568 A23 1.87486 0.00027 0.00000 0.00047 0.00047 1.87533 A24 1.87859 0.00002 0.00000 0.00014 0.00014 1.87873 D1 3.07246 -0.00064 0.00000 0.00465 0.00463 3.07709 D2 -1.06566 0.00008 0.00000 -0.01202 -0.01193 -1.07759 D3 0.93799 0.00027 0.00000 -0.00929 -0.00935 0.92864 D4 -1.12157 -0.00045 0.00000 0.00533 0.00531 -1.11626 D5 1.02349 0.00027 0.00000 -0.01134 -0.01125 1.01224 D6 3.02715 0.00046 0.00000 -0.00860 -0.00867 3.01847 D7 0.98488 -0.00052 0.00000 0.00440 0.00438 0.98926 D8 3.12994 0.00020 0.00000 -0.01227 -0.01218 3.11776 D9 -1.14959 0.00039 0.00000 -0.00954 -0.00961 -1.15919 D10 0.75398 0.00079 0.00000 0.00000 0.00000 0.75398 D11 2.88405 0.00085 0.00000 0.02763 0.02762 2.91167 D12 -1.39739 0.00100 0.00000 0.02855 0.02856 -1.36882 D13 -1.39740 0.00100 0.00000 0.02839 0.02840 -1.36900 D14 0.73267 0.00105 0.00000 0.05602 0.05602 0.78869 D15 2.73442 0.00121 0.00000 0.05694 0.05696 2.79139 D16 2.88400 0.00085 0.00000 0.02755 0.02754 2.91153 D17 -1.26912 0.00090 0.00000 0.05518 0.05516 -1.21397 D18 0.73263 0.00106 0.00000 0.05610 0.05610 0.78873 D19 3.07233 -0.00064 0.00000 0.00504 0.00502 3.07735 D20 -1.12170 -0.00045 0.00000 0.00574 0.00572 -1.11598 D21 0.98474 -0.00052 0.00000 0.00483 0.00480 0.98954 D22 0.93786 0.00027 0.00000 -0.00904 -0.00911 0.92876 D23 3.02702 0.00046 0.00000 -0.00834 -0.00841 3.01861 D24 -1.14973 0.00039 0.00000 -0.00925 -0.00932 -1.15906 D25 -1.06582 0.00008 0.00000 -0.01175 -0.01166 -1.07748 D26 1.02333 0.00027 0.00000 -0.01104 -0.01095 1.01238 D27 3.12977 0.00020 0.00000 -0.01196 -0.01187 3.11789 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.045904 0.001800 NO RMS Displacement 0.014683 0.001200 NO Predicted change in Energy=-1.923228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133437 -0.228074 -0.006750 2 6 0 0.037152 0.146732 1.467558 3 6 0 1.424646 -0.146653 2.066800 4 6 0 2.614699 0.228059 1.180081 5 1 0 3.556901 0.048663 1.703456 6 1 0 2.634355 -0.358314 0.259689 7 1 0 2.591500 1.285709 0.899191 8 1 0 -1.160500 -0.048894 -0.333701 9 1 0 0.522847 0.358374 -0.652296 10 1 0 0.087123 -1.285683 -0.182501 11 1 0 1.506478 0.366963 3.029619 12 1 0 1.491220 -1.217699 2.292600 13 1 0 -0.172922 1.217768 1.573952 14 1 0 -0.719767 -0.366949 2.068135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530739 0.000000 3 C 2.594968 1.539580 0.000000 4 C 3.028015 2.594804 1.530656 0.000000 5 H 4.076761 3.529008 2.171791 1.092633 0.000000 6 H 2.783634 2.908519 2.184913 1.091486 1.761018 7 H 3.246159 2.853946 2.185525 1.094560 1.763271 8 H 1.092640 2.171905 3.529156 4.076809 5.139396 9 H 1.091495 2.185057 2.908914 2.783960 3.853695 10 H 1.094565 2.185636 2.854070 3.246027 4.168534 11 H 3.501846 2.155796 1.094312 2.160611 2.462572 12 H 2.984271 2.157935 1.096612 2.142456 2.493552 13 H 2.142578 1.096617 2.157955 2.984207 3.910902 14 H 2.160606 1.094298 2.155699 3.501620 4.312263 6 7 8 9 10 6 H 0.000000 7 H 1.764543 0.000000 8 H 3.853411 4.168776 0.000000 9 H 2.409112 2.747069 1.760973 0.000000 10 H 2.746623 3.748869 1.763256 1.764508 0.000000 11 H 3.077441 2.561267 4.312497 3.811050 3.881176 12 H 2.485563 3.069081 3.910905 3.477667 2.846443 13 H 3.477373 2.846392 2.493769 2.485726 3.069205 14 H 3.810602 3.881005 2.462564 3.077488 2.561349 11 12 13 14 11 H 0.000000 12 H 1.747737 0.000000 13 H 2.379752 3.036005 0.000000 14 H 2.533623 2.379627 1.747737 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5140647 5.0320906 4.0495584 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4711448052 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.30D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000892 -0.002449 0.002094 Rot= 1.000000 0.000194 0.000003 -0.000430 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505977505 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000993520 -0.002902071 0.000899433 2 6 0.001390162 0.005367257 -0.000645818 3 6 -0.000484911 -0.005376461 -0.001466825 4 6 0.000042002 0.002910795 0.001334915 5 1 0.000013969 -0.000003210 -0.000010808 6 1 0.000007674 -0.000000445 -0.000014415 7 1 -0.000004531 -0.000013789 -0.000007458 8 1 -0.000000855 0.000004381 -0.000004182 9 1 0.000003077 0.000001285 -0.000018473 10 1 0.000008529 0.000014050 0.000006634 11 1 0.000010888 -0.000011000 -0.000009156 12 1 0.000029200 -0.000007182 -0.000014682 13 1 -0.000007756 0.000003527 -0.000037717 14 1 -0.000013930 0.000012864 -0.000011448 ------------------------------------------------------------------- Cartesian Forces: Max 0.005376461 RMS 0.001405175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832455 RMS 0.000606442 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 13 out of 101 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= -1.91D-04 DEPred=-1.92D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.3113D-01 4.1596D-01 Trust test= 9.91D-01 RLast= 1.39D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00379 0.01371 0.03591 0.04233 Eigenvalues --- 0.04776 0.05391 0.05405 0.05551 0.05607 Eigenvalues --- 0.07361 0.08937 0.10896 0.12646 0.14362 Eigenvalues --- 0.14855 0.16000 0.16013 0.16417 0.16735 Eigenvalues --- 0.22381 0.24464 0.27663 0.30135 0.31775 Eigenvalues --- 0.32993 0.34005 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34522 0.34623 0.35087 0.35290 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.72336636D-08 EMin= 3.24193873D-03 Quartic linear search produced a step of 0.00846. Iteration 1 RMS(Cart)= 0.00025752 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89268 -0.00003 -0.00000 -0.00009 -0.00009 2.89259 R2 2.06479 0.00000 -0.00000 0.00001 0.00001 2.06480 R3 2.06263 0.00001 -0.00000 0.00004 0.00004 2.06267 R4 2.06843 -0.00001 0.00000 -0.00003 -0.00003 2.06840 R5 2.90938 0.00006 -0.00003 0.00019 0.00016 2.90955 R6 2.07231 0.00000 0.00000 0.00002 0.00002 2.07232 R7 2.06792 -0.00000 0.00000 -0.00003 -0.00002 2.06790 R8 2.89252 -0.00000 -0.00000 0.00000 0.00000 2.89252 R9 2.06795 -0.00001 0.00000 -0.00005 -0.00005 2.06790 R10 2.07230 0.00001 0.00000 0.00003 0.00003 2.07233 R11 2.06478 0.00001 -0.00000 0.00002 0.00002 2.06480 R12 2.06261 0.00001 -0.00000 0.00003 0.00003 2.06264 R13 2.06842 -0.00001 0.00000 -0.00003 -0.00003 2.06839 A1 1.93136 0.00001 0.00001 0.00005 0.00006 1.93141 A2 1.95095 0.00002 0.00000 0.00007 0.00008 1.95103 A3 1.94849 -0.00001 -0.00001 -0.00002 -0.00003 1.94846 A4 1.87559 -0.00001 -0.00000 -0.00006 -0.00006 1.87553 A5 1.87530 0.00001 0.00000 0.00006 0.00006 1.87536 A6 1.87866 -0.00001 0.00000 -0.00010 -0.00010 1.87856 A7 2.01379 -0.00001 -0.00003 -0.00011 -0.00014 2.01366 A8 1.88729 0.00110 -0.00018 -0.00017 -0.00035 1.88694 A9 1.91407 -0.00112 0.00020 -0.00015 0.00005 1.91412 A10 1.89758 -0.00001 0.00001 0.00007 0.00008 1.89766 A11 1.89684 0.00006 -0.00002 0.00032 0.00030 1.89714 A12 1.84701 -0.00001 0.00001 0.00005 0.00006 1.84707 A13 2.01368 0.00000 -0.00003 -0.00004 -0.00006 2.01361 A14 1.89696 0.00005 -0.00001 0.00019 0.00018 1.89714 A15 1.89755 -0.00001 0.00001 0.00006 0.00007 1.89763 A16 1.91416 -0.00112 0.00020 -0.00015 0.00005 1.91421 A17 1.88723 0.00110 -0.00018 -0.00010 -0.00028 1.88695 A18 1.84700 -0.00001 0.00001 0.00005 0.00006 1.84706 A19 1.93131 0.00002 0.00001 0.00012 0.00013 1.93144 A20 1.95087 0.00001 0.00000 0.00003 0.00003 1.95090 A21 1.94844 -0.00000 -0.00002 0.00002 0.00001 1.94845 A22 1.87568 -0.00001 -0.00000 -0.00008 -0.00009 1.87560 A23 1.87533 -0.00000 0.00000 0.00002 0.00003 1.87536 A24 1.87873 -0.00001 0.00000 -0.00012 -0.00012 1.87861 D1 3.07709 -0.00055 0.00004 -0.00032 -0.00028 3.07681 D2 -1.07759 0.00027 -0.00010 -0.00043 -0.00053 -1.07812 D3 0.92864 0.00027 -0.00008 -0.00054 -0.00062 0.92802 D4 -1.11626 -0.00055 0.00004 -0.00032 -0.00027 -1.11653 D5 1.01224 0.00027 -0.00010 -0.00043 -0.00052 1.01172 D6 3.01847 0.00027 -0.00007 -0.00054 -0.00061 3.01786 D7 0.98926 -0.00055 0.00004 -0.00041 -0.00037 0.98889 D8 3.11776 0.00027 -0.00010 -0.00052 -0.00062 3.11714 D9 -1.15919 0.00027 -0.00008 -0.00063 -0.00071 -1.15991 D10 0.75398 0.00283 0.00000 0.00000 0.00000 0.75398 D11 2.91167 0.00140 0.00023 -0.00008 0.00016 2.91182 D12 -1.36882 0.00141 0.00024 0.00011 0.00036 -1.36847 D13 -1.36900 0.00142 0.00024 0.00024 0.00048 -1.36851 D14 0.78869 -0.00002 0.00047 0.00016 0.00064 0.78933 D15 2.79139 -0.00001 0.00048 0.00036 0.00084 2.79223 D16 2.91153 0.00140 0.00023 -0.00002 0.00021 2.91174 D17 -1.21397 -0.00004 0.00047 -0.00010 0.00037 -1.21360 D18 0.78873 -0.00003 0.00047 0.00009 0.00057 0.78930 D19 3.07735 -0.00055 0.00004 -0.00019 -0.00015 3.07720 D20 -1.11598 -0.00055 0.00005 -0.00020 -0.00015 -1.11612 D21 0.98954 -0.00055 0.00004 -0.00032 -0.00028 0.98926 D22 0.92876 0.00028 -0.00008 -0.00030 -0.00038 0.92838 D23 3.01861 0.00028 -0.00007 -0.00030 -0.00038 3.01824 D24 -1.15906 0.00027 -0.00008 -0.00043 -0.00050 -1.15956 D25 -1.07748 0.00027 -0.00010 -0.00022 -0.00032 -1.07779 D26 1.01238 0.00028 -0.00009 -0.00022 -0.00031 1.01206 D27 3.11789 0.00027 -0.00010 -0.00034 -0.00044 3.11745 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-5.893939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5396 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0943 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0915 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.6586 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7814 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6403 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4636 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4466 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6394 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3819 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.1338 -DE/DX = 0.0011 ! ! A9 A(1,2,14) 109.6681 -DE/DX = -0.0011 ! ! A10 A(3,2,13) 108.7231 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6809 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.8258 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3753 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6876 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7219 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6734 -DE/DX = -0.0011 ! ! A17 A(4,3,12) 108.1304 -DE/DX = 0.0011 ! ! A18 A(11,3,12) 105.8253 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6559 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7763 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6376 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4687 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4486 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6435 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.3042 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) -61.7415 -DE/DX = 0.0003 ! ! D3 D(8,1,2,14) 53.207 -DE/DX = 0.0003 ! ! D4 D(9,1,2,3) -63.957 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 57.9973 -DE/DX = 0.0003 ! ! D6 D(9,1,2,14) 172.9458 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) 56.6803 -DE/DX = -0.0006 ! ! D8 D(10,1,2,13) 178.6346 -DE/DX = 0.0003 ! ! D9 D(10,1,2,14) -66.4169 -DE/DX = 0.0003 ! ! D10 D(1,2,3,4) 43.1999 -DE/DX = 0.0028 ! ! D11 D(1,2,3,11) 166.8262 -DE/DX = 0.0014 ! ! D12 D(1,2,3,12) -78.4278 -DE/DX = 0.0014 ! ! D13 D(13,2,3,4) -78.4377 -DE/DX = 0.0014 ! ! D14 D(13,2,3,11) 45.1887 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 159.9347 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 166.8185 -DE/DX = 0.0014 ! ! D17 D(14,2,3,11) -69.5552 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 45.1909 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.3194 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -63.9407 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 56.6965 -DE/DX = -0.0006 ! ! D22 D(11,3,4,5) 53.2139 -DE/DX = 0.0003 ! ! D23 D(11,3,4,6) 172.9538 -DE/DX = 0.0003 ! ! D24 D(11,3,4,7) -66.409 -DE/DX = 0.0003 ! ! D25 D(12,3,4,5) -61.7349 -DE/DX = 0.0003 ! ! D26 D(12,3,4,6) 58.005 -DE/DX = 0.0003 ! ! D27 D(12,3,4,7) 178.6422 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00878862 RMS(Int)= 0.00637586 Iteration 2 RMS(Cart)= 0.00004315 RMS(Int)= 0.00637579 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637579 Iteration 1 RMS(Cart)= 0.00579219 RMS(Int)= 0.00420121 Iteration 2 RMS(Cart)= 0.00381719 RMS(Int)= 0.00464937 Iteration 3 RMS(Cart)= 0.00251545 RMS(Int)= 0.00534477 Iteration 4 RMS(Cart)= 0.00165758 RMS(Int)= 0.00591852 Iteration 5 RMS(Cart)= 0.00109227 RMS(Int)= 0.00633283 Iteration 6 RMS(Cart)= 0.00071976 RMS(Int)= 0.00661849 Iteration 7 RMS(Cart)= 0.00047429 RMS(Int)= 0.00681149 Iteration 8 RMS(Cart)= 0.00031253 RMS(Int)= 0.00694056 Iteration 9 RMS(Cart)= 0.00020594 RMS(Int)= 0.00702638 Iteration 10 RMS(Cart)= 0.00013571 RMS(Int)= 0.00708325 Iteration 11 RMS(Cart)= 0.00008943 RMS(Int)= 0.00712087 Iteration 12 RMS(Cart)= 0.00005893 RMS(Int)= 0.00714571 Iteration 13 RMS(Cart)= 0.00003883 RMS(Int)= 0.00716211 Iteration 14 RMS(Cart)= 0.00002559 RMS(Int)= 0.00717292 Iteration 15 RMS(Cart)= 0.00001686 RMS(Int)= 0.00718006 Iteration 16 RMS(Cart)= 0.00001111 RMS(Int)= 0.00718476 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00718786 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00718990 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00719124 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00719213 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00719272 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00719310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146430 -0.241969 -0.006549 2 6 0 0.043915 0.159533 1.458269 3 6 0 1.426745 -0.159476 2.055469 4 6 0 2.623515 0.241955 1.189667 5 1 0 3.561603 0.052723 1.716989 6 1 0 2.653935 -0.320741 0.254838 7 1 0 2.598830 1.306308 0.935426 8 1 0 -1.173588 -0.053077 -0.327718 9 1 0 0.512885 0.320901 -0.669849 10 1 0 0.055892 -1.306260 -0.162927 11 1 0 1.517632 0.346038 3.021736 12 1 0 1.475899 -1.233045 2.273777 13 1 0 -0.148730 1.233100 1.572126 14 1 0 -0.721808 -0.345990 2.054580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530727 0.000000 3 C 2.594919 1.539687 0.000000 4 C 3.055767 2.594855 1.530692 0.000000 5 H 4.099626 3.528806 2.171914 1.092651 0.000000 6 H 2.813640 2.913951 2.185011 1.091539 1.761029 7 H 3.289519 2.848868 2.185590 1.094576 1.763306 8 H 1.092650 2.171926 3.528829 4.099694 5.158881 9 H 1.091552 2.185145 2.914321 2.814035 3.881185 10 H 1.094579 2.185628 2.848796 3.289251 4.203681 11 H 3.505049 2.156631 1.094292 2.142495 2.442583 12 H 2.968850 2.157523 1.096642 2.160541 2.512642 13 H 2.160567 1.096642 2.157547 2.968836 3.896260 14 H 2.142460 1.094292 2.156634 3.504988 4.315154 6 7 8 9 10 6 H 0.000000 7 H 1.764519 0.000000 8 H 3.880844 4.204117 0.000000 9 H 2.418852 2.810534 1.760995 0.000000 10 H 2.809912 3.807680 1.763305 1.764501 0.000000 11 H 3.064556 2.538463 4.315183 3.825958 3.874127 12 H 2.509219 3.082283 3.896137 3.465123 2.821225 13 H 3.464766 2.821317 2.512766 2.509242 3.082310 14 H 3.825618 3.874176 2.442386 3.064593 2.538558 11 12 13 14 11 H 0.000000 12 H 1.747766 0.000000 13 H 2.380128 3.035392 0.000000 14 H 2.535624 2.380090 1.747773 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6426552 4.9645189 4.0357707 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3505386015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.85D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001301 -0.003161 -0.003008 Rot= 1.000000 0.000241 -0.000001 -0.000560 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506280173 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140280 -0.000257987 0.000125197 2 6 0.000462962 0.001899843 0.000505210 3 6 -0.000694006 -0.001900780 0.000015906 4 6 -0.000181022 0.000258405 -0.000021746 5 1 0.000003277 -0.000044237 -0.000061386 6 1 0.000291302 0.000087311 -0.000337162 7 1 -0.000403227 -0.000133198 0.000229661 8 1 0.000040031 0.000043537 -0.000042246 9 1 0.000041818 -0.000088800 -0.000442560 10 1 0.000108553 0.000134347 0.000454451 11 1 -0.001574310 -0.000659760 0.000904943 12 1 0.001505183 0.000219213 -0.001190276 13 1 -0.000163260 -0.000219263 -0.001909921 14 1 0.000422420 0.000661368 0.001769930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909921 RMS 0.000759103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322948 RMS 0.000593828 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00379 0.01371 0.03602 0.04235 Eigenvalues --- 0.04774 0.05389 0.05405 0.05550 0.05606 Eigenvalues --- 0.07349 0.08929 0.10890 0.12643 0.14368 Eigenvalues --- 0.14856 0.16000 0.16013 0.16417 0.16728 Eigenvalues --- 0.22445 0.24433 0.27680 0.30140 0.31807 Eigenvalues --- 0.32994 0.34006 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34524 0.34622 0.35092 0.35303 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69665519D-04 EMin= 3.24192068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01455134 RMS(Int)= 0.00018861 Iteration 2 RMS(Cart)= 0.00020192 RMS(Int)= 0.00005604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005604 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89266 -0.00008 0.00000 -0.00016 -0.00016 2.89250 R2 2.06481 -0.00002 0.00000 -0.00003 -0.00003 2.06477 R3 2.06273 0.00025 0.00000 0.00005 0.00005 2.06278 R4 2.06845 -0.00018 0.00000 -0.00002 -0.00002 2.06843 R5 2.90959 -0.00067 0.00000 -0.00297 -0.00297 2.90661 R6 2.07235 -0.00038 0.00000 0.00006 0.00006 2.07241 R7 2.06791 0.00036 0.00000 0.00032 0.00032 2.06823 R8 2.89259 -0.00008 0.00000 -0.00014 -0.00014 2.89245 R9 2.06791 0.00036 0.00000 0.00032 0.00032 2.06823 R10 2.07235 -0.00038 0.00000 0.00006 0.00006 2.07241 R11 2.06481 -0.00002 0.00000 -0.00004 -0.00004 2.06477 R12 2.06271 0.00025 0.00000 0.00005 0.00005 2.06276 R13 2.06845 -0.00017 0.00000 -0.00002 -0.00002 2.06843 A1 1.93139 0.00008 0.00000 0.00122 0.00122 1.93261 A2 1.95103 0.00066 0.00000 0.00042 0.00042 1.95145 A3 1.94848 -0.00078 0.00000 -0.00185 -0.00185 1.94663 A4 1.87554 -0.00024 0.00000 -0.00030 -0.00030 1.87524 A5 1.87534 0.00027 0.00000 0.00046 0.00046 1.87580 A6 1.87856 0.00002 0.00000 0.00008 0.00008 1.87864 A7 2.01364 -0.00094 0.00000 -0.00286 -0.00297 2.01067 A8 1.91164 -0.00057 0.00000 -0.02063 -0.02063 1.89101 A9 1.88944 0.00115 0.00000 0.02321 0.02325 1.91270 A10 1.89688 0.00132 0.00000 0.00169 0.00153 1.89841 A11 1.89798 -0.00079 0.00000 -0.00166 -0.00174 1.89624 A12 1.84704 -0.00012 0.00000 0.00074 0.00087 1.84791 A13 2.01359 -0.00094 0.00000 -0.00288 -0.00298 2.01061 A14 1.89798 -0.00079 0.00000 -0.00163 -0.00171 1.89626 A15 1.89684 0.00132 0.00000 0.00170 0.00154 1.89839 A16 1.88953 0.00115 0.00000 0.02321 0.02325 1.91278 A17 1.91165 -0.00057 0.00000 -0.02066 -0.02066 1.89099 A18 1.84703 -0.00012 0.00000 0.00074 0.00087 1.84790 A19 1.93142 0.00008 0.00000 0.00121 0.00121 1.93262 A20 1.95090 0.00066 0.00000 0.00041 0.00041 1.95131 A21 1.94847 -0.00078 0.00000 -0.00185 -0.00185 1.94662 A22 1.87561 -0.00024 0.00000 -0.00029 -0.00029 1.87532 A23 1.87535 0.00026 0.00000 0.00046 0.00046 1.87581 A24 1.87861 0.00002 0.00000 0.00009 0.00009 1.87870 D1 3.06467 -0.00056 0.00000 0.00646 0.00644 3.07111 D2 -1.07206 0.00005 0.00000 -0.00980 -0.00972 -1.08178 D3 0.93410 0.00023 0.00000 -0.00720 -0.00727 0.92683 D4 -1.12867 -0.00037 0.00000 0.00719 0.00717 -1.12150 D5 1.01778 0.00024 0.00000 -0.00908 -0.00899 1.00879 D6 3.02395 0.00042 0.00000 -0.00648 -0.00654 3.01740 D7 0.97677 -0.00044 0.00000 0.00629 0.00627 0.98304 D8 3.12322 0.00018 0.00000 -0.00998 -0.00989 3.11333 D9 -1.15380 0.00036 0.00000 -0.00738 -0.00744 -1.16125 D10 0.81681 0.00044 0.00000 0.00000 0.00000 0.81681 D11 2.94288 0.00068 0.00000 0.02706 0.02705 2.96993 D12 -1.33741 0.00082 0.00000 0.02798 0.02799 -1.30942 D13 -1.33746 0.00082 0.00000 0.02794 0.02796 -1.30950 D14 0.78861 0.00106 0.00000 0.05501 0.05501 0.84362 D15 2.79151 0.00120 0.00000 0.05592 0.05595 2.84746 D16 2.94280 0.00068 0.00000 0.02706 0.02704 2.96984 D17 -1.21432 0.00091 0.00000 0.05412 0.05409 -1.16022 D18 0.78858 0.00106 0.00000 0.05503 0.05503 0.84361 D19 3.06507 -0.00056 0.00000 0.00667 0.00665 3.07171 D20 -1.12826 -0.00037 0.00000 0.00739 0.00737 -1.12088 D21 0.97714 -0.00044 0.00000 0.00650 0.00648 0.98362 D22 0.93446 0.00023 0.00000 -0.00702 -0.00709 0.92738 D23 3.02432 0.00042 0.00000 -0.00630 -0.00636 3.01796 D24 -1.15346 0.00036 0.00000 -0.00719 -0.00726 -1.16071 D25 -1.07174 0.00005 0.00000 -0.00961 -0.00953 -1.08126 D26 1.01812 0.00024 0.00000 -0.00889 -0.00880 1.00932 D27 3.12353 0.00018 0.00000 -0.00978 -0.00969 3.11383 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.045628 0.001800 NO RMS Displacement 0.014585 0.001200 NO Predicted change in Energy=-1.882178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142410 -0.245219 -0.003442 2 6 0 0.043296 0.158638 1.461236 3 6 0 1.424993 -0.158554 2.057972 4 6 0 2.618498 0.245190 1.188877 5 1 0 3.559259 0.052429 1.710081 6 1 0 2.643875 -0.312302 0.250756 7 1 0 2.592545 1.310958 0.940804 8 1 0 -1.166997 -0.052983 -0.330721 9 1 0 0.522627 0.312555 -0.665375 10 1 0 0.056476 -1.310889 -0.154670 11 1 0 1.503079 0.325470 3.036476 12 1 0 1.487186 -1.236386 2.250589 13 1 0 -0.139574 1.236470 1.547981 14 1 0 -0.722558 -0.325375 2.075271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530643 0.000000 3 C 2.591079 1.538113 0.000000 4 C 3.047087 2.591011 1.530617 0.000000 5 H 4.089879 3.526358 2.172701 1.092631 0.000000 6 H 2.798661 2.906899 2.185256 1.091565 1.760848 7 H 3.285310 2.845586 2.184194 1.094566 1.763581 8 H 1.092632 2.172717 3.526387 4.089994 5.149124 9 H 1.091577 2.185388 2.907374 2.799189 3.864141 10 H 1.094568 2.184224 2.845435 3.284883 4.195881 11 H 3.503487 2.154108 1.094462 2.159682 2.462062 12 H 2.952736 2.157311 1.096673 2.145266 2.499336 13 H 2.145303 1.096672 2.157325 2.952719 3.887106 14 H 2.159640 1.094459 2.154090 3.503412 4.313937 6 7 8 9 10 6 H 0.000000 7 H 1.764589 0.000000 8 H 3.863691 4.196577 0.000000 9 H 2.393624 2.803779 1.760807 0.000000 10 H 2.802888 3.808647 1.763578 1.764564 0.000000 11 H 3.077077 2.559289 4.313994 3.829510 3.867007 12 H 2.488211 3.070230 3.886938 3.439831 2.799599 13 H 3.439343 2.799765 2.499561 2.488187 3.070260 14 H 3.829086 3.867106 2.461812 3.077106 2.559447 11 12 13 14 11 H 0.000000 12 H 1.748504 0.000000 13 H 2.396632 3.042207 0.000000 14 H 2.510174 2.396590 1.748504 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6143882 4.9889684 4.0500380 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4528091710 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000930 -0.002611 0.002160 Rot= 1.000000 0.000202 0.000001 -0.000461 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506467018 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921363 -0.002454749 0.000818472 2 6 0.001286792 0.004536644 -0.000593670 3 6 -0.000450430 -0.004537491 -0.001344008 4 6 0.000037815 0.002456259 0.001229823 5 1 0.000006351 -0.000003601 -0.000010636 6 1 0.000005787 0.000000056 -0.000012593 7 1 -0.000004464 -0.000009962 -0.000005432 8 1 0.000002125 0.000003349 -0.000007925 9 1 0.000001710 -0.000001337 -0.000011824 10 1 0.000005422 0.000009678 0.000003546 11 1 0.000014221 -0.000013089 -0.000004601 12 1 0.000031553 0.000005023 -0.000016562 13 1 -0.000008853 -0.000004961 -0.000034349 14 1 -0.000006667 0.000014182 -0.000010239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537491 RMS 0.001198048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435915 RMS 0.000521526 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 14 out of 101 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= -1.87D-04 DEPred=-1.88D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.3113D-01 4.0500D-01 Trust test= 9.93D-01 RLast= 1.35D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00379 0.01389 0.03605 0.04232 Eigenvalues --- 0.04779 0.05398 0.05410 0.05546 0.05603 Eigenvalues --- 0.07358 0.08906 0.10889 0.12625 0.14344 Eigenvalues --- 0.14826 0.16000 0.16013 0.16415 0.16733 Eigenvalues --- 0.22388 0.24437 0.27666 0.30136 0.31786 Eigenvalues --- 0.32996 0.34002 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34522 0.34619 0.35088 0.35292 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70059513D-08 EMin= 3.24397231D-03 Quartic linear search produced a step of 0.00901. Iteration 1 RMS(Cart)= 0.00021631 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89250 -0.00001 -0.00000 -0.00001 -0.00001 2.89249 R2 2.06477 0.00000 -0.00000 0.00000 0.00000 2.06478 R3 2.06278 0.00001 0.00000 0.00002 0.00002 2.06280 R4 2.06843 -0.00001 -0.00000 -0.00002 -0.00002 2.06841 R5 2.90661 0.00005 -0.00003 0.00016 0.00013 2.90674 R6 2.07241 -0.00001 0.00000 -0.00001 -0.00001 2.07240 R7 2.06823 -0.00001 0.00000 -0.00004 -0.00003 2.06819 R8 2.89245 -0.00001 -0.00000 0.00001 0.00001 2.89245 R9 2.06823 -0.00001 0.00000 -0.00004 -0.00004 2.06819 R10 2.07241 -0.00001 0.00000 -0.00000 -0.00000 2.07241 R11 2.06477 0.00000 -0.00000 0.00001 0.00000 2.06478 R12 2.06276 0.00001 0.00000 0.00002 0.00002 2.06278 R13 2.06843 -0.00001 -0.00000 -0.00002 -0.00002 2.06841 A1 1.93261 0.00001 0.00001 0.00007 0.00008 1.93269 A2 1.95145 0.00001 0.00000 0.00002 0.00003 1.95148 A3 1.94663 -0.00001 -0.00002 0.00001 -0.00001 1.94662 A4 1.87524 -0.00001 -0.00000 -0.00006 -0.00006 1.87518 A5 1.87580 0.00000 0.00000 0.00004 0.00004 1.87584 A6 1.87864 -0.00001 0.00000 -0.00008 -0.00008 1.87856 A7 2.01067 -0.00001 -0.00003 -0.00007 -0.00010 2.01057 A8 1.89101 0.00094 -0.00019 -0.00015 -0.00033 1.89068 A9 1.91270 -0.00096 0.00021 -0.00015 0.00006 1.91276 A10 1.89841 -0.00001 0.00001 0.00008 0.00009 1.89850 A11 1.89624 0.00005 -0.00002 0.00027 0.00025 1.89649 A12 1.84791 -0.00001 0.00001 0.00003 0.00004 1.84795 A13 2.01061 -0.00001 -0.00003 -0.00006 -0.00008 2.01053 A14 1.89626 0.00005 -0.00002 0.00026 0.00024 1.89650 A15 1.89839 -0.00001 0.00001 0.00007 0.00008 1.89847 A16 1.91278 -0.00096 0.00021 -0.00016 0.00005 1.91284 A17 1.89099 0.00094 -0.00019 -0.00014 -0.00032 1.89067 A18 1.84790 -0.00001 0.00001 0.00003 0.00004 1.84794 A19 1.93262 0.00001 0.00001 0.00007 0.00008 1.93270 A20 1.95131 0.00001 0.00000 0.00001 0.00002 1.95133 A21 1.94662 -0.00001 -0.00002 0.00003 0.00001 1.94663 A22 1.87532 -0.00001 -0.00000 -0.00006 -0.00006 1.87526 A23 1.87581 -0.00000 0.00000 0.00003 0.00004 1.87584 A24 1.87870 -0.00001 0.00000 -0.00009 -0.00009 1.87861 D1 3.07111 -0.00047 0.00006 0.00003 0.00009 3.07120 D2 -1.08178 0.00024 -0.00009 -0.00002 -0.00011 -1.08189 D3 0.92683 0.00023 -0.00007 -0.00015 -0.00022 0.92661 D4 -1.12150 -0.00047 0.00006 0.00002 0.00008 -1.12142 D5 1.00879 0.00024 -0.00008 -0.00004 -0.00012 1.00867 D6 3.01740 0.00023 -0.00006 -0.00017 -0.00023 3.01718 D7 0.98304 -0.00047 0.00006 -0.00006 -0.00001 0.98303 D8 3.11333 0.00023 -0.00009 -0.00012 -0.00021 3.11312 D9 -1.16125 0.00023 -0.00007 -0.00025 -0.00032 -1.16156 D10 0.81681 0.00244 0.00000 0.00000 0.00000 0.81681 D11 2.96993 0.00120 0.00024 -0.00004 0.00020 2.97013 D12 -1.30942 0.00122 0.00025 0.00016 0.00041 -1.30900 D13 -1.30950 0.00122 0.00025 0.00018 0.00043 -1.30907 D14 0.84362 -0.00002 0.00050 0.00014 0.00063 0.84425 D15 2.84746 -0.00000 0.00050 0.00034 0.00085 2.84831 D16 2.96984 0.00120 0.00024 -0.00004 0.00021 2.97005 D17 -1.16022 -0.00003 0.00049 -0.00008 0.00041 -1.15982 D18 0.84361 -0.00002 0.00050 0.00013 0.00062 0.84424 D19 3.07171 -0.00047 0.00006 0.00008 0.00014 3.07185 D20 -1.12088 -0.00047 0.00007 0.00006 0.00012 -1.12076 D21 0.98362 -0.00047 0.00006 -0.00003 0.00003 0.98365 D22 0.92738 0.00023 -0.00006 -0.00010 -0.00016 0.92721 D23 3.01796 0.00023 -0.00006 -0.00012 -0.00018 3.01779 D24 -1.16071 0.00023 -0.00007 -0.00020 -0.00027 -1.16098 D25 -1.08126 0.00024 -0.00009 0.00003 -0.00006 -1.08132 D26 1.00932 0.00024 -0.00008 0.00001 -0.00007 1.00925 D27 3.11383 0.00023 -0.00009 -0.00008 -0.00016 3.11367 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-5.185513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0945 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0916 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7304 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8099 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5335 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4435 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4754 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2027 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3472 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 109.5895 -DE/DX = -0.001 ! ! A10 A(3,2,13) 108.7708 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6467 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.8775 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.1995 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6479 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7696 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5944 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.346 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.8771 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7311 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8019 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.533 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4482 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4759 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6415 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.9619 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) -61.9815 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 53.1035 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -64.2573 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 57.7994 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 172.8844 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 56.3239 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) 178.3805 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -66.5345 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 46.7998 -DE/DX = 0.0024 ! ! D11 D(1,2,3,11) 170.1645 -DE/DX = 0.0012 ! ! D12 D(1,2,3,12) -75.0241 -DE/DX = 0.0012 ! ! D13 D(13,2,3,4) -75.0287 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) 48.336 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 163.1474 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 170.1594 -DE/DX = 0.0012 ! ! D17 D(14,2,3,11) -66.476 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 48.3355 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 175.9962 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -64.222 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 56.3575 -DE/DX = -0.0005 ! ! D22 D(11,3,4,5) 53.1347 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 172.9165 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -66.504 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -61.9518 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 57.83 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 178.4095 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00885656 RMS(Int)= 0.00637587 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00637580 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637580 Iteration 1 RMS(Cart)= 0.00583599 RMS(Int)= 0.00420110 Iteration 2 RMS(Cart)= 0.00384564 RMS(Int)= 0.00464927 Iteration 3 RMS(Cart)= 0.00253401 RMS(Int)= 0.00534464 Iteration 4 RMS(Cart)= 0.00166973 RMS(Int)= 0.00591837 Iteration 5 RMS(Cart)= 0.00110024 RMS(Int)= 0.00633265 Iteration 6 RMS(Cart)= 0.00072499 RMS(Int)= 0.00661829 Iteration 7 RMS(Cart)= 0.00047773 RMS(Int)= 0.00681128 Iteration 8 RMS(Cart)= 0.00031480 RMS(Int)= 0.00694034 Iteration 9 RMS(Cart)= 0.00020744 RMS(Int)= 0.00702615 Iteration 10 RMS(Cart)= 0.00013669 RMS(Int)= 0.00708302 Iteration 11 RMS(Cart)= 0.00009007 RMS(Int)= 0.00712064 Iteration 12 RMS(Cart)= 0.00005935 RMS(Int)= 0.00714548 Iteration 13 RMS(Cart)= 0.00003911 RMS(Int)= 0.00716187 Iteration 14 RMS(Cart)= 0.00002577 RMS(Int)= 0.00717269 Iteration 15 RMS(Cart)= 0.00001698 RMS(Int)= 0.00717982 Iteration 16 RMS(Cart)= 0.00001119 RMS(Int)= 0.00718452 Iteration 17 RMS(Cart)= 0.00000737 RMS(Int)= 0.00718762 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00718966 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00719101 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00719189 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00719248 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156196 -0.259049 -0.003174 2 6 0 0.050546 0.171074 1.451204 3 6 0 1.427317 -0.170990 2.045809 4 6 0 2.627763 0.259022 1.199094 5 1 0 3.564136 0.056507 1.724501 6 1 0 2.664534 -0.274384 0.247388 7 1 0 2.600113 1.330647 0.977794 8 1 0 -1.180850 -0.057099 -0.324356 9 1 0 0.510893 0.274667 -0.682721 10 1 0 0.024415 -1.330578 -0.134802 11 1 0 1.513826 0.305052 3.027498 12 1 0 1.472403 -1.250985 2.231009 13 1 0 -0.115196 1.251069 1.545301 14 1 0 -0.723409 -0.304952 2.061291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530674 0.000000 3 C 2.591062 1.538201 0.000000 4 C 3.076406 2.591012 1.530656 0.000000 5 H 4.114038 3.526065 2.172784 1.092639 0.000000 6 H 2.831878 2.912136 2.185341 1.091613 1.760863 7 H 3.329665 2.840602 2.184266 1.094586 1.763617 8 H 1.092638 2.172789 3.526073 4.114167 5.169683 9 H 1.091624 2.185472 2.912614 2.832422 3.894176 10 H 1.094587 2.184274 2.840395 3.329193 4.232096 11 H 3.506018 2.154958 1.094447 2.141503 2.441997 12 H 2.937320 2.156856 1.096687 2.163291 2.518221 13 H 2.163311 1.096683 2.156875 2.937319 3.872542 14 H 2.141461 1.094447 2.154950 3.505967 4.315916 6 7 8 9 10 6 H 0.000000 7 H 1.764587 0.000000 8 H 3.893723 4.232861 0.000000 9 H 2.409301 2.870060 1.760820 0.000000 10 H 2.869118 3.867067 1.763616 1.764564 0.000000 11 H 3.064130 2.536365 4.315943 3.843505 3.859245 12 H 2.511908 3.083359 3.872339 3.426652 2.774899 13 H 3.426147 2.775122 2.518440 2.511858 3.083365 14 H 3.843089 3.859397 2.441720 3.064158 2.536528 11 12 13 14 11 H 0.000000 12 H 1.748532 0.000000 13 H 2.396992 3.041536 0.000000 14 H 2.512147 2.396951 1.748534 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7555440 4.9184403 4.0351648 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3276370534 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.32D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001406 -0.003093 -0.003253 Rot= 1.000000 0.000237 0.000000 -0.000548 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506694866 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272840 0.000140284 -0.000030648 2 6 0.000222355 0.001096664 0.000626769 3 6 -0.000620541 -0.001098522 0.000270487 4 6 -0.000160558 -0.000140551 -0.000220948 5 1 0.000005642 -0.000047086 -0.000064928 6 1 0.000292194 0.000103825 -0.000347461 7 1 -0.000392745 -0.000155114 0.000232799 8 1 0.000041512 0.000046685 -0.000046104 9 1 0.000055002 -0.000103033 -0.000444916 10 1 0.000096232 0.000154947 0.000450291 11 1 -0.001572233 -0.000688948 0.000878964 12 1 0.001511255 0.000264370 -0.001159658 13 1 -0.000190462 -0.000263653 -0.001893896 14 1 0.000439509 0.000690132 0.001749250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893896 RMS 0.000676978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308588 RMS 0.000579372 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.00379 0.01389 0.03613 0.04235 Eigenvalues --- 0.04779 0.05396 0.05409 0.05545 0.05602 Eigenvalues --- 0.07346 0.08898 0.10884 0.12623 0.14351 Eigenvalues --- 0.14825 0.16000 0.16013 0.16415 0.16726 Eigenvalues --- 0.22451 0.24404 0.27684 0.30140 0.31818 Eigenvalues --- 0.32998 0.34003 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34524 0.34619 0.35093 0.35306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63679035D-04 EMin= 3.24403178D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01460609 RMS(Int)= 0.00018367 Iteration 2 RMS(Cart)= 0.00019633 RMS(Int)= 0.00005440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005440 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89255 -0.00006 0.00000 -0.00010 -0.00010 2.89245 R2 2.06479 -0.00002 0.00000 -0.00002 -0.00002 2.06476 R3 2.06287 0.00026 0.00000 0.00009 0.00009 2.06296 R4 2.06847 -0.00019 0.00000 -0.00008 -0.00008 2.06838 R5 2.90678 -0.00061 0.00000 -0.00254 -0.00254 2.90424 R6 2.07243 -0.00039 0.00000 -0.00002 -0.00002 2.07241 R7 2.06820 0.00036 0.00000 0.00031 0.00031 2.06851 R8 2.89252 -0.00005 0.00000 -0.00007 -0.00007 2.89245 R9 2.06821 0.00036 0.00000 0.00031 0.00031 2.06852 R10 2.07244 -0.00039 0.00000 -0.00002 -0.00002 2.07242 R11 2.06479 -0.00002 0.00000 -0.00003 -0.00003 2.06476 R12 2.06285 0.00026 0.00000 0.00009 0.00009 2.06294 R13 2.06847 -0.00019 0.00000 -0.00008 -0.00008 2.06839 A1 1.93267 0.00008 0.00000 0.00118 0.00118 1.93384 A2 1.95148 0.00066 0.00000 0.00051 0.00051 1.95199 A3 1.94664 -0.00077 0.00000 -0.00189 -0.00189 1.94475 A4 1.87520 -0.00024 0.00000 -0.00031 -0.00031 1.87489 A5 1.87583 0.00026 0.00000 0.00044 0.00045 1.87627 A6 1.87856 0.00002 0.00000 0.00009 0.00009 1.87865 A7 2.01052 -0.00090 0.00000 -0.00268 -0.00278 2.00774 A8 1.91542 -0.00074 0.00000 -0.02049 -0.02048 1.89493 A9 1.88801 0.00129 0.00000 0.02281 0.02286 1.91086 A10 1.89768 0.00131 0.00000 0.00180 0.00164 1.89933 A11 1.89731 -0.00079 0.00000 -0.00154 -0.00162 1.89569 A12 1.84796 -0.00012 0.00000 0.00062 0.00075 1.84871 A13 2.01048 -0.00089 0.00000 -0.00267 -0.00277 2.00771 A14 1.89732 -0.00079 0.00000 -0.00153 -0.00161 1.89571 A15 1.89766 0.00131 0.00000 0.00182 0.00167 1.89933 A16 1.88809 0.00129 0.00000 0.02279 0.02283 1.91092 A17 1.91541 -0.00074 0.00000 -0.02052 -0.02051 1.89490 A18 1.84795 -0.00012 0.00000 0.00062 0.00075 1.84870 A19 1.93268 0.00008 0.00000 0.00115 0.00115 1.93384 A20 1.95133 0.00066 0.00000 0.00056 0.00056 1.95189 A21 1.94665 -0.00077 0.00000 -0.00188 -0.00188 1.94477 A22 1.87528 -0.00024 0.00000 -0.00033 -0.00033 1.87495 A23 1.87583 0.00026 0.00000 0.00045 0.00045 1.87628 A24 1.87861 0.00001 0.00000 0.00007 0.00007 1.87868 D1 3.05912 -0.00047 0.00000 0.00865 0.00863 3.06774 D2 -1.07583 0.00002 0.00000 -0.00724 -0.00715 -1.08298 D3 0.93263 0.00019 0.00000 -0.00482 -0.00489 0.92775 D4 -1.13350 -0.00028 0.00000 0.00939 0.00937 -1.12413 D5 1.01474 0.00021 0.00000 -0.00649 -0.00641 1.00834 D6 3.02320 0.00038 0.00000 -0.00408 -0.00414 3.01906 D7 0.97096 -0.00034 0.00000 0.00855 0.00853 0.97949 D8 3.11920 0.00015 0.00000 -0.00734 -0.00725 3.11195 D9 -1.15552 0.00032 0.00000 -0.00492 -0.00499 -1.16051 D10 0.87964 0.00002 0.00000 0.00000 0.00000 0.87964 D11 3.00118 0.00048 0.00000 0.02665 0.02664 3.02782 D12 -1.27794 0.00061 0.00000 0.02754 0.02755 -1.25039 D13 -1.27800 0.00061 0.00000 0.02754 0.02755 -1.25045 D14 0.84354 0.00106 0.00000 0.05419 0.05419 0.89773 D15 2.84760 0.00119 0.00000 0.05508 0.05511 2.90271 D16 3.00110 0.00048 0.00000 0.02667 0.02665 3.02775 D17 -1.16055 0.00093 0.00000 0.05332 0.05329 -1.10725 D18 0.84352 0.00106 0.00000 0.05421 0.05421 0.89773 D19 3.05976 -0.00047 0.00000 0.00852 0.00850 3.06826 D20 -1.13284 -0.00028 0.00000 0.00925 0.00923 -1.12361 D21 0.97159 -0.00034 0.00000 0.00842 0.00840 0.97998 D22 0.93323 0.00019 0.00000 -0.00495 -0.00502 0.92822 D23 3.02381 0.00038 0.00000 -0.00422 -0.00428 3.01953 D24 -1.15494 0.00032 0.00000 -0.00505 -0.00512 -1.16006 D25 -1.07526 0.00002 0.00000 -0.00734 -0.00726 -1.08251 D26 1.01532 0.00021 0.00000 -0.00660 -0.00652 1.00880 D27 3.11975 0.00015 0.00000 -0.00744 -0.00736 3.11240 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.045512 0.001800 NO RMS Displacement 0.014636 0.001200 NO Predicted change in Energy=-1.850406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152548 -0.262598 -0.000103 2 6 0 0.049775 0.170017 1.454099 3 6 0 1.425724 -0.169951 2.048337 4 6 0 2.623024 0.262578 1.198526 5 1 0 3.562086 0.055125 1.717132 6 1 0 2.654050 -0.264144 0.242848 7 1 0 2.594984 1.335732 0.985036 8 1 0 -1.174061 -0.055603 -0.327965 9 1 0 0.521483 0.264380 -0.678128 10 1 0 0.022535 -1.335677 -0.126072 11 1 0 1.499485 0.284657 3.041345 12 1 0 1.484176 -1.253320 2.208322 13 1 0 -0.106759 1.253385 1.521217 14 1 0 -0.723660 -0.284582 2.081241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530619 0.000000 3 C 2.587591 1.536857 0.000000 4 C 3.068603 2.587565 1.530617 0.000000 5 H 4.104674 3.524019 2.173568 1.092623 0.000000 6 H 2.817095 2.904802 2.185737 1.091659 1.760674 7 H 3.327775 2.838485 2.182856 1.094543 1.763861 8 H 1.092625 2.173576 3.524027 4.104787 5.160016 9 H 1.091669 2.185819 2.905152 2.817501 3.876380 10 H 1.094542 2.182842 2.838293 3.327390 4.226127 11 H 3.504156 2.152708 1.094612 2.158427 2.461818 12 H 2.921906 2.156906 1.096677 2.148164 2.504197 13 H 2.148188 1.096674 2.156906 2.921908 3.864535 14 H 2.158389 1.094609 2.152690 3.504121 4.314579 6 7 8 9 10 6 H 0.000000 7 H 1.764634 0.000000 8 H 3.876049 4.226759 0.000000 9 H 2.382305 2.865888 1.760646 0.000000 10 H 2.865163 3.871496 1.763857 1.764624 0.000000 11 H 3.076652 2.556029 4.314612 3.845957 3.852193 12 H 2.492020 3.071402 3.864389 3.400263 2.755462 13 H 3.399881 2.755665 2.504408 2.491975 3.071403 14 H 3.845651 3.852335 2.461619 3.076664 2.556137 11 12 13 14 11 H 0.000000 12 H 1.749152 0.000000 13 H 2.414383 3.047418 0.000000 14 H 2.487611 2.414361 1.749153 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7282542 4.9402929 4.0481749 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4196480702 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.24D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000963 -0.002821 0.002207 Rot= 1.000000 0.000215 -0.000001 -0.000500 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506878979 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801939 -0.001968494 0.000721732 2 6 0.001100574 0.003623426 -0.000523266 3 6 -0.000375193 -0.003623432 -0.001160157 4 6 0.000026626 0.001969022 0.001077949 5 1 0.000006229 -0.000004368 -0.000011151 6 1 0.000004020 0.000002974 -0.000014131 7 1 -0.000002031 -0.000010654 -0.000002974 8 1 0.000003792 0.000004855 -0.000008937 9 1 0.000005675 -0.000004263 -0.000010481 10 1 0.000001652 0.000009838 0.000002590 11 1 0.000012464 -0.000016008 -0.000006235 12 1 0.000034962 0.000007840 -0.000016016 13 1 -0.000011997 -0.000007302 -0.000037486 14 1 -0.000004834 0.000016566 -0.000011437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623432 RMS 0.000967495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988949 RMS 0.000425901 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 15 out of 101 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= -1.84D-04 DEPred=-1.85D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.3113D-01 3.9699D-01 Trust test= 9.95D-01 RLast= 1.32D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00379 0.01402 0.03618 0.04232 Eigenvalues --- 0.04782 0.05404 0.05413 0.05542 0.05600 Eigenvalues --- 0.07357 0.08877 0.10886 0.12605 0.14322 Eigenvalues --- 0.14810 0.16000 0.16013 0.16413 0.16731 Eigenvalues --- 0.22396 0.24406 0.27671 0.30136 0.31799 Eigenvalues --- 0.33001 0.33999 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34522 0.34615 0.35088 0.35296 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.00482992D-08 EMin= 3.24615833D-03 Quartic linear search produced a step of 0.01102. Iteration 1 RMS(Cart)= 0.00047830 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 -0.00001 -0.00000 -0.00001 -0.00002 2.89243 R2 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R3 2.06296 0.00001 0.00000 0.00001 0.00001 2.06297 R4 2.06838 -0.00001 -0.00000 -0.00002 -0.00002 2.06836 R5 2.90424 0.00006 -0.00003 0.00021 0.00018 2.90442 R6 2.07241 -0.00001 -0.00000 -0.00001 -0.00001 2.07240 R7 2.06851 -0.00001 0.00000 -0.00004 -0.00004 2.06847 R8 2.89245 -0.00000 -0.00000 0.00000 0.00000 2.89245 R9 2.06852 -0.00001 0.00000 -0.00005 -0.00005 2.06847 R10 2.07242 -0.00001 -0.00000 -0.00001 -0.00001 2.07241 R11 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R12 2.06294 0.00001 0.00000 0.00002 0.00002 2.06295 R13 2.06839 -0.00001 -0.00000 -0.00002 -0.00002 2.06836 A1 1.93384 0.00001 0.00001 0.00004 0.00006 1.93390 A2 1.95199 0.00001 0.00001 -0.00000 0.00000 1.95200 A3 1.94475 -0.00001 -0.00002 0.00003 0.00001 1.94476 A4 1.87489 -0.00001 -0.00000 -0.00004 -0.00004 1.87484 A5 1.87627 0.00000 0.00000 0.00003 0.00004 1.87631 A6 1.87865 -0.00001 0.00000 -0.00007 -0.00007 1.87858 A7 2.00774 -0.00001 -0.00003 -0.00004 -0.00007 2.00767 A8 1.89493 0.00077 -0.00023 -0.00016 -0.00039 1.89455 A9 1.91086 -0.00079 0.00025 -0.00016 0.00009 1.91095 A10 1.89933 -0.00000 0.00002 0.00006 0.00007 1.89940 A11 1.89569 0.00005 -0.00002 0.00029 0.00027 1.89596 A12 1.84871 -0.00001 0.00001 0.00002 0.00003 1.84874 A13 2.00771 -0.00001 -0.00003 -0.00003 -0.00006 2.00766 A14 1.89571 0.00004 -0.00002 0.00028 0.00026 1.89597 A15 1.89933 -0.00000 0.00002 0.00005 0.00007 1.89939 A16 1.91092 -0.00079 0.00025 -0.00017 0.00008 1.91100 A17 1.89490 0.00077 -0.00023 -0.00015 -0.00037 1.89453 A18 1.84870 -0.00001 0.00001 0.00001 0.00002 1.84872 A19 1.93384 0.00001 0.00001 0.00005 0.00007 1.93390 A20 1.95189 0.00001 0.00001 0.00000 0.00001 1.95190 A21 1.94477 -0.00000 -0.00002 0.00004 0.00002 1.94479 A22 1.87495 -0.00001 -0.00000 -0.00004 -0.00005 1.87490 A23 1.87628 -0.00000 0.00000 0.00002 0.00003 1.87631 A24 1.87868 -0.00001 0.00000 -0.00008 -0.00008 1.87860 D1 3.06774 -0.00038 0.00010 0.00075 0.00084 3.06859 D2 -1.08298 0.00020 -0.00008 0.00067 0.00059 -1.08238 D3 0.92775 0.00019 -0.00005 0.00052 0.00046 0.92821 D4 -1.12413 -0.00038 0.00010 0.00073 0.00083 -1.12330 D5 1.00834 0.00020 -0.00007 0.00065 0.00058 1.00892 D6 3.01906 0.00019 -0.00005 0.00049 0.00045 3.01951 D7 0.97949 -0.00038 0.00009 0.00066 0.00075 0.98024 D8 3.11195 0.00019 -0.00008 0.00058 0.00050 3.11245 D9 -1.16051 0.00018 -0.00005 0.00043 0.00037 -1.16014 D10 0.87964 0.00199 0.00000 0.00000 0.00000 0.87964 D11 3.02782 0.00098 0.00029 -0.00002 0.00027 3.02809 D12 -1.25039 0.00100 0.00030 0.00017 0.00047 -1.24991 D13 -1.25045 0.00100 0.00030 0.00019 0.00050 -1.24995 D14 0.89773 -0.00001 0.00060 0.00017 0.00077 0.89849 D15 2.90271 0.00001 0.00061 0.00036 0.00097 2.90368 D16 3.02775 0.00098 0.00029 -0.00001 0.00028 3.02804 D17 -1.10725 -0.00003 0.00059 -0.00004 0.00055 -1.10670 D18 0.89773 -0.00001 0.00060 0.00016 0.00075 0.89848 D19 3.06826 -0.00038 0.00009 0.00066 0.00076 3.06902 D20 -1.12361 -0.00038 0.00010 0.00065 0.00075 -1.12286 D21 0.97998 -0.00038 0.00009 0.00057 0.00066 0.98065 D22 0.92822 0.00019 -0.00006 0.00045 0.00039 0.92861 D23 3.01953 0.00019 -0.00005 0.00043 0.00038 3.01991 D24 -1.16006 0.00018 -0.00006 0.00035 0.00030 -1.15976 D25 -1.08251 0.00020 -0.00008 0.00060 0.00052 -1.08199 D26 1.00880 0.00020 -0.00007 0.00058 0.00051 1.00932 D27 3.11240 0.00019 -0.00008 0.00051 0.00043 3.11283 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-7.583331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.801 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8409 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4258 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4231 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5025 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6388 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0352 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.5716 -DE/DX = 0.0008 ! ! A9 A(1,2,14) 109.4844 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 108.8235 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6149 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9232 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0335 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6162 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8233 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4874 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 108.5697 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.9228 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8006 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.835 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4271 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4265 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5029 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6404 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.7688 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -62.0501 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 53.156 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -64.4077 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 57.7734 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 172.9796 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 56.1205 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 178.3016 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -66.4922 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 50.3998 -DE/DX = 0.002 ! ! D11 D(1,2,3,11) 173.4812 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) -71.6418 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) -71.6455 -DE/DX = 0.001 ! ! D14 D(13,2,3,11) 51.4359 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 166.3129 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 173.4775 -DE/DX = 0.001 ! ! D17 D(14,2,3,11) -63.441 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 51.436 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 175.7983 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -64.3781 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 56.149 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 53.1828 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 173.0064 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -66.4665 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -62.0234 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 57.8002 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 178.3273 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00892055 RMS(Int)= 0.00637585 Iteration 2 RMS(Cart)= 0.00004332 RMS(Int)= 0.00637577 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637577 Iteration 1 RMS(Cart)= 0.00587705 RMS(Int)= 0.00420093 Iteration 2 RMS(Cart)= 0.00387220 RMS(Int)= 0.00464910 Iteration 3 RMS(Cart)= 0.00255129 RMS(Int)= 0.00534444 Iteration 4 RMS(Cart)= 0.00168102 RMS(Int)= 0.00591812 Iteration 5 RMS(Cart)= 0.00110763 RMS(Int)= 0.00633236 Iteration 6 RMS(Cart)= 0.00072984 RMS(Int)= 0.00661797 Iteration 7 RMS(Cart)= 0.00048091 RMS(Int)= 0.00681094 Iteration 8 RMS(Cart)= 0.00031689 RMS(Int)= 0.00693998 Iteration 9 RMS(Cart)= 0.00020881 RMS(Int)= 0.00702578 Iteration 10 RMS(Cart)= 0.00013760 RMS(Int)= 0.00708264 Iteration 11 RMS(Cart)= 0.00009067 RMS(Int)= 0.00712025 Iteration 12 RMS(Cart)= 0.00005975 RMS(Int)= 0.00714509 Iteration 13 RMS(Cart)= 0.00003937 RMS(Int)= 0.00716148 Iteration 14 RMS(Cart)= 0.00002594 RMS(Int)= 0.00717229 Iteration 15 RMS(Cart)= 0.00001709 RMS(Int)= 0.00717942 Iteration 16 RMS(Cart)= 0.00001126 RMS(Int)= 0.00718412 Iteration 17 RMS(Cart)= 0.00000742 RMS(Int)= 0.00718722 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00718926 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00719061 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00719149 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00719208 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167068 -0.276421 0.000288 2 6 0 0.057444 0.182013 1.443312 3 6 0 1.428318 -0.181964 2.035347 4 6 0 2.632701 0.276409 1.209357 5 1 0 3.567175 0.059072 1.732198 6 1 0 2.675587 -0.225577 0.240859 7 1 0 2.602801 1.354576 1.023003 8 1 0 -1.188501 -0.059461 -0.321339 9 1 0 0.508219 0.225783 -0.695138 10 1 0 -0.010535 -1.354531 -0.105718 11 1 0 1.509814 0.264814 3.031280 12 1 0 1.470072 -1.267170 2.188003 13 1 0 -0.082307 1.267218 1.517558 14 1 0 -0.723426 -0.264761 2.066825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530648 0.000000 3 C 2.587594 1.536971 0.000000 4 C 3.099382 2.587584 1.530655 0.000000 5 H 4.129968 3.523746 2.173640 1.092630 0.000000 6 H 2.853269 2.909759 2.185811 1.091704 1.760695 7 H 3.373168 2.833797 2.182935 1.094561 1.763890 8 H 1.092631 2.173633 3.523736 4.130063 5.181459 9 H 1.091713 2.185883 2.910050 2.853610 3.908576 10 H 1.094560 2.182906 2.833615 3.372845 4.263358 11 H 3.505963 2.153573 1.094593 2.140190 2.441860 12 H 2.906528 2.156436 1.096687 2.166123 2.522799 13 H 2.166129 1.096683 2.156437 2.906537 3.850248 14 H 2.140151 1.094593 2.153566 3.505952 4.315797 6 7 8 9 10 6 H 0.000000 7 H 1.764633 0.000000 8 H 3.908303 4.263886 0.000000 9 H 2.403602 2.934869 1.760667 0.000000 10 H 2.934264 3.929732 1.763888 1.764628 0.000000 11 H 3.063651 2.532860 4.315798 3.858874 3.843760 12 H 2.515860 3.084453 3.850113 3.386233 2.731481 13 H 3.385909 2.731670 2.522951 2.515817 3.084436 14 H 3.858624 3.843904 2.441674 3.063662 2.532935 11 12 13 14 11 H 0.000000 12 H 1.749191 0.000000 13 H 2.414750 3.046720 0.000000 14 H 2.489574 2.414735 1.749196 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8828807 4.8672109 4.0321829 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2905573358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.78D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001505 -0.003080 -0.003486 Rot= 1.000000 0.000234 -0.000001 -0.000546 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507023559 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437483 0.000566712 -0.000220577 2 6 -0.000069802 0.000243219 0.000773332 3 6 -0.000527687 -0.000244089 0.000585700 4 6 -0.000139626 -0.000567172 -0.000466698 5 1 0.000008256 -0.000049419 -0.000067480 6 1 0.000288354 0.000119349 -0.000355182 7 1 -0.000380914 -0.000175668 0.000236283 8 1 0.000042380 0.000049234 -0.000050805 9 1 0.000067034 -0.000119193 -0.000449952 10 1 0.000089136 0.000174914 0.000440272 11 1 -0.001571212 -0.000720119 0.000852104 12 1 0.001520333 0.000306218 -0.001126378 13 1 -0.000221123 -0.000305227 -0.001879606 14 1 0.000457389 0.000721241 0.001728987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879606 RMS 0.000657685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442738 RMS 0.000579963 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00379 0.01402 0.03624 0.04235 Eigenvalues --- 0.04784 0.05402 0.05413 0.05541 0.05599 Eigenvalues --- 0.07345 0.08869 0.10881 0.12604 0.14329 Eigenvalues --- 0.14808 0.16000 0.16013 0.16412 0.16723 Eigenvalues --- 0.22458 0.24373 0.27689 0.30141 0.31831 Eigenvalues --- 0.33003 0.34000 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34524 0.34615 0.35093 0.35310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60133593D-04 EMin= 3.24634954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01488339 RMS(Int)= 0.00018166 Iteration 2 RMS(Cart)= 0.00019404 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005331 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89251 -0.00003 0.00000 -0.00004 -0.00004 2.89247 R2 2.06477 -0.00001 0.00000 -0.00001 -0.00001 2.06476 R3 2.06304 0.00027 0.00000 0.00012 0.00012 2.06316 R4 2.06842 -0.00020 0.00000 -0.00014 -0.00014 2.06827 R5 2.90445 -0.00053 0.00000 -0.00207 -0.00207 2.90239 R6 2.07243 -0.00040 0.00000 -0.00009 -0.00009 2.07234 R7 2.06848 0.00036 0.00000 0.00029 0.00029 2.06877 R8 2.89252 -0.00002 0.00000 -0.00003 -0.00003 2.89249 R9 2.06848 0.00036 0.00000 0.00029 0.00029 2.06877 R10 2.07244 -0.00040 0.00000 -0.00009 -0.00009 2.07235 R11 2.06477 -0.00002 0.00000 -0.00002 -0.00002 2.06475 R12 2.06302 0.00027 0.00000 0.00012 0.00012 2.06315 R13 2.06842 -0.00020 0.00000 -0.00014 -0.00014 2.06828 A1 1.93388 0.00008 0.00000 0.00110 0.00110 1.93498 A2 1.95200 0.00066 0.00000 0.00058 0.00058 1.95258 A3 1.94478 -0.00076 0.00000 -0.00185 -0.00185 1.94293 A4 1.87486 -0.00023 0.00000 -0.00031 -0.00031 1.87454 A5 1.87629 0.00026 0.00000 0.00043 0.00043 1.87672 A6 1.87858 0.00001 0.00000 0.00008 0.00008 1.87866 A7 2.00760 -0.00084 0.00000 -0.00243 -0.00253 2.00507 A8 1.91931 -0.00093 0.00000 -0.02047 -0.02046 1.89885 A9 1.88613 0.00144 0.00000 0.02249 0.02252 1.90866 A10 1.89855 0.00129 0.00000 0.00190 0.00175 1.90030 A11 1.89675 -0.00080 0.00000 -0.00141 -0.00149 1.89526 A12 1.84878 -0.00012 0.00000 0.00048 0.00060 1.84939 A13 2.00758 -0.00084 0.00000 -0.00243 -0.00253 2.00505 A14 1.89676 -0.00080 0.00000 -0.00137 -0.00145 1.89531 A15 1.89855 0.00130 0.00000 0.00193 0.00178 1.90032 A16 1.88618 0.00144 0.00000 0.02245 0.02249 1.90866 A17 1.91929 -0.00093 0.00000 -0.02049 -0.02048 1.89881 A18 1.84877 -0.00012 0.00000 0.00048 0.00060 1.84937 A19 1.93388 0.00008 0.00000 0.00110 0.00110 1.93498 A20 1.95190 0.00066 0.00000 0.00062 0.00062 1.95252 A21 1.94481 -0.00076 0.00000 -0.00186 -0.00186 1.94296 A22 1.87491 -0.00024 0.00000 -0.00034 -0.00034 1.87457 A23 1.87629 0.00025 0.00000 0.00043 0.00043 1.87672 A24 1.87860 0.00001 0.00000 0.00007 0.00007 1.87866 D1 3.05655 -0.00037 0.00000 0.01101 0.01099 3.06754 D2 -1.07630 -0.00002 0.00000 -0.00455 -0.00447 -1.08077 D3 0.93417 0.00014 0.00000 -0.00238 -0.00245 0.93173 D4 -1.13533 -0.00018 0.00000 0.01175 0.01173 -1.12360 D5 1.01500 0.00018 0.00000 -0.00381 -0.00373 1.01127 D6 3.02548 0.00034 0.00000 -0.00164 -0.00171 3.02377 D7 0.96822 -0.00024 0.00000 0.01096 0.01094 0.97916 D8 3.11856 0.00011 0.00000 -0.00460 -0.00452 3.11404 D9 -1.15415 0.00027 0.00000 -0.00243 -0.00250 -1.15665 D10 0.94247 -0.00044 0.00000 0.00000 0.00000 0.94247 D11 3.05913 0.00025 0.00000 0.02640 0.02639 3.08552 D12 -1.21884 0.00037 0.00000 0.02726 0.02728 -1.19157 D13 -1.21888 0.00037 0.00000 0.02725 0.02727 -1.19162 D14 0.89777 0.00107 0.00000 0.05366 0.05366 0.95143 D15 2.90299 0.00119 0.00000 0.05451 0.05454 2.95753 D16 3.05908 0.00025 0.00000 0.02643 0.02642 3.08550 D17 -1.10745 0.00095 0.00000 0.05284 0.05281 -1.05464 D18 0.89776 0.00107 0.00000 0.05369 0.05369 0.95146 D19 3.05698 -0.00037 0.00000 0.01093 0.01091 3.06788 D20 -1.13490 -0.00018 0.00000 0.01165 0.01164 -1.12326 D21 0.96863 -0.00024 0.00000 0.01088 0.01086 0.97948 D22 0.93457 0.00014 0.00000 -0.00249 -0.00255 0.93202 D23 3.02588 0.00034 0.00000 -0.00176 -0.00182 3.02406 D24 -1.15378 0.00027 0.00000 -0.00254 -0.00260 -1.15638 D25 -1.07591 -0.00002 0.00000 -0.00462 -0.00454 -1.08044 D26 1.01540 0.00018 0.00000 -0.00389 -0.00381 1.01159 D27 3.11893 0.00011 0.00000 -0.00467 -0.00459 3.11434 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.045793 0.001800 NO RMS Displacement 0.014910 0.001200 NO Predicted change in Energy=-1.831867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163812 -0.280369 0.003311 2 6 0 0.056517 0.180761 1.446098 3 6 0 1.426912 -0.180726 2.037929 4 6 0 2.628255 0.280361 1.209055 5 1 0 3.565460 0.056298 1.724091 6 1 0 2.664370 -0.213116 0.235845 7 1 0 2.599114 1.360124 1.032529 8 1 0 -1.181416 -0.056601 -0.325683 9 1 0 0.519631 0.213286 -0.690369 10 1 0 -0.015039 -1.360090 -0.096505 11 1 0 1.495685 0.244605 3.044325 12 1 0 1.482481 -1.268466 2.165803 13 1 0 -0.074645 1.268501 1.493326 14 1 0 -0.723218 -0.244567 2.086080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530628 0.000000 3 C 2.584570 1.535877 0.000000 4 C 3.092552 2.584559 1.530640 0.000000 5 H 4.120910 3.522137 2.174411 1.092620 0.000000 6 H 2.838523 2.901853 2.186289 1.091770 1.760517 7 H 3.374058 2.833149 2.181537 1.094486 1.764099 8 H 1.092624 2.174402 3.522135 4.120989 5.171764 9 H 1.091779 2.186326 2.902070 2.838768 3.889901 10 H 1.094483 2.181505 2.833007 3.373806 4.259189 11 H 3.503897 2.151653 1.094747 2.156898 2.462203 12 H 2.891883 2.156758 1.096639 2.151053 2.507770 13 H 2.151068 1.096637 2.156739 2.891867 3.843573 14 H 2.156883 1.094746 2.151616 3.503868 4.314431 6 7 8 9 10 6 H 0.000000 7 H 1.764667 0.000000 8 H 3.889715 4.259607 0.000000 9 H 2.374784 2.933916 1.760510 0.000000 10 H 2.933469 3.938030 1.764098 1.764669 0.000000 11 H 3.076182 2.551325 4.314458 3.860259 3.836945 12 H 2.497071 3.072567 3.843496 3.358628 2.714590 13 H 3.358370 2.714722 2.507913 2.497031 3.072557 14 H 3.860067 3.837042 2.462088 3.076194 2.551389 11 12 13 14 11 H 0.000000 12 H 1.749674 0.000000 13 H 2.433084 3.051732 0.000000 14 H 2.465979 2.433070 1.749680 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8569384 4.8862481 4.0437613 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3712843362 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000977 -0.003095 0.002248 Rot= 1.000000 0.000236 0.000000 -0.000548 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507206375 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646207 -0.001466913 0.000595161 2 6 0.000865575 0.002684614 -0.000425616 3 6 -0.000285372 -0.002685147 -0.000921222 4 6 0.000012667 0.001467442 0.000878671 5 1 0.000005980 -0.000005368 -0.000011603 6 1 0.000001267 0.000006382 -0.000015826 7 1 0.000000372 -0.000011026 0.000000317 8 1 0.000005961 0.000005764 -0.000011165 9 1 0.000011280 -0.000007568 -0.000011483 10 1 0.000000439 0.000010191 0.000000511 11 1 0.000008416 -0.000018135 -0.000007640 12 1 0.000037973 0.000008002 -0.000015423 13 1 -0.000014490 -0.000007760 -0.000041395 14 1 -0.000003859 0.000019521 -0.000013287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685147 RMS 0.000725929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510046 RMS 0.000323497 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 16 out of 101 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= -1.83D-04 DEPred=-1.83D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.3113D-01 3.9334D-01 Trust test= 9.98D-01 RLast= 1.31D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00379 0.01409 0.03629 0.04232 Eigenvalues --- 0.04785 0.05408 0.05415 0.05538 0.05598 Eigenvalues --- 0.07357 0.08850 0.10889 0.12586 0.14296 Eigenvalues --- 0.14808 0.16000 0.16013 0.16411 0.16728 Eigenvalues --- 0.22405 0.24373 0.27677 0.30137 0.31810 Eigenvalues --- 0.33009 0.33996 0.34121 0.34258 0.34388 Eigenvalues --- 0.34500 0.34522 0.34611 0.35089 0.35300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75136601D-07 EMin= 3.24611582D-03 Quartic linear search produced a step of 0.01423. Iteration 1 RMS(Cart)= 0.00085692 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89247 -0.00001 -0.00000 -0.00002 -0.00002 2.89244 R2 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R3 2.06316 0.00001 0.00000 0.00001 0.00001 2.06317 R4 2.06827 -0.00001 -0.00000 -0.00002 -0.00002 2.06825 R5 2.90239 0.00006 -0.00003 0.00025 0.00022 2.90260 R6 2.07234 -0.00001 -0.00000 -0.00001 -0.00001 2.07234 R7 2.06877 -0.00001 0.00000 -0.00005 -0.00005 2.06872 R8 2.89249 -0.00001 -0.00000 -0.00001 -0.00001 2.89248 R9 2.06877 -0.00001 0.00000 -0.00006 -0.00005 2.06872 R10 2.07235 -0.00001 -0.00000 -0.00000 -0.00000 2.07234 R11 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06476 R12 2.06315 0.00001 0.00000 0.00001 0.00001 2.06316 R13 2.06828 -0.00001 -0.00000 -0.00002 -0.00002 2.06826 A1 1.93498 0.00001 0.00002 0.00003 0.00004 1.93503 A2 1.95258 0.00001 0.00001 -0.00002 -0.00001 1.95257 A3 1.94293 -0.00000 -0.00003 0.00006 0.00003 1.94296 A4 1.87454 -0.00001 -0.00000 -0.00003 -0.00003 1.87451 A5 1.87672 -0.00000 0.00001 0.00003 0.00003 1.87675 A6 1.87866 -0.00001 0.00000 -0.00007 -0.00007 1.87859 A7 2.00507 -0.00002 -0.00004 -0.00002 -0.00005 2.00502 A8 1.89885 0.00058 -0.00029 -0.00016 -0.00045 1.89840 A9 1.90866 -0.00060 0.00032 -0.00019 0.00013 1.90879 A10 1.90030 0.00000 0.00002 0.00003 0.00005 1.90035 A11 1.89526 0.00004 -0.00002 0.00033 0.00031 1.89557 A12 1.84939 -0.00001 0.00001 0.00001 0.00002 1.84941 A13 2.00505 -0.00002 -0.00004 -0.00002 -0.00005 2.00499 A14 1.89531 0.00004 -0.00002 0.00031 0.00029 1.89560 A15 1.90032 0.00000 0.00003 0.00002 0.00005 1.90037 A16 1.90866 -0.00060 0.00032 -0.00018 0.00014 1.90880 A17 1.89881 0.00058 -0.00029 -0.00014 -0.00043 1.89838 A18 1.84937 -0.00001 0.00001 0.00001 0.00002 1.84939 A19 1.93498 0.00001 0.00002 0.00005 0.00006 1.93504 A20 1.95252 0.00001 0.00001 -0.00002 -0.00002 1.95250 A21 1.94296 -0.00000 -0.00003 0.00006 0.00003 1.94299 A22 1.87457 -0.00001 -0.00000 -0.00003 -0.00003 1.87454 A23 1.87672 -0.00000 0.00001 0.00002 0.00003 1.87675 A24 1.87866 -0.00001 0.00000 -0.00008 -0.00008 1.87859 D1 3.06754 -0.00028 0.00016 0.00135 0.00151 3.06905 D2 -1.08077 0.00016 -0.00006 0.00125 0.00119 -1.07959 D3 0.93173 0.00014 -0.00003 0.00107 0.00104 0.93276 D4 -1.12360 -0.00028 0.00017 0.00132 0.00149 -1.12211 D5 1.01127 0.00016 -0.00005 0.00122 0.00117 1.01245 D6 3.02377 0.00014 -0.00002 0.00105 0.00102 3.02479 D7 0.97916 -0.00029 0.00016 0.00126 0.00141 0.98058 D8 3.11404 0.00015 -0.00006 0.00116 0.00110 3.11513 D9 -1.15665 0.00014 -0.00004 0.00098 0.00094 -1.15571 D10 0.94247 0.00151 0.00000 0.00000 0.00000 0.94248 D11 3.08552 0.00075 0.00038 -0.00001 0.00036 3.08589 D12 -1.19157 0.00076 0.00039 0.00017 0.00056 -1.19100 D13 -1.19162 0.00076 0.00039 0.00020 0.00059 -1.19103 D14 0.95143 -0.00000 0.00076 0.00019 0.00095 0.95238 D15 2.95753 0.00002 0.00078 0.00037 0.00115 2.95868 D16 3.08550 0.00075 0.00038 0.00000 0.00038 3.08587 D17 -1.05464 -0.00002 0.00075 -0.00001 0.00074 -1.05390 D18 0.95146 -0.00000 0.00076 0.00017 0.00094 0.95240 D19 3.06788 -0.00028 0.00016 0.00138 0.00153 3.06942 D20 -1.12326 -0.00028 0.00017 0.00136 0.00152 -1.12174 D21 0.97948 -0.00029 0.00015 0.00128 0.00144 0.98092 D22 0.93202 0.00014 -0.00004 0.00113 0.00109 0.93311 D23 3.02406 0.00014 -0.00003 0.00111 0.00108 3.02514 D24 -1.15638 0.00014 -0.00004 0.00103 0.00099 -1.15539 D25 -1.08044 0.00015 -0.00006 0.00129 0.00123 -1.07921 D26 1.01159 0.00016 -0.00005 0.00127 0.00122 1.01282 D27 3.11434 0.00015 -0.00007 0.00120 0.00113 3.11548 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002639 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-1.293610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163773 -0.280718 0.003422 2 6 0 0.056386 0.180609 1.446160 3 6 0 1.426955 -0.180581 2.038068 4 6 0 2.628153 0.280708 1.209105 5 1 0 3.565519 0.055530 1.723363 6 1 0 2.663469 -0.211719 0.235326 7 1 0 2.599555 1.360657 1.033704 8 1 0 -1.180932 -0.055854 -0.326197 9 1 0 0.520609 0.211911 -0.690071 10 1 0 -0.016165 -1.360620 -0.096025 11 1 0 1.495786 0.244404 3.044576 12 1 0 1.483008 -1.268344 2.165515 13 1 0 -0.074788 1.268373 1.492719 14 1 0 -0.723489 -0.244355 2.086170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530615 0.000000 3 C 2.584613 1.535992 0.000000 4 C 3.092526 2.584609 1.530635 0.000000 5 H 4.120543 3.522287 2.174453 1.092622 0.000000 6 H 2.837576 2.901194 2.186279 1.091777 1.760502 7 H 3.375140 2.833787 2.181548 1.094474 1.764106 8 H 1.092623 2.174423 3.522268 4.120625 5.171257 9 H 1.091785 2.186313 2.901422 2.837841 3.888521 10 H 1.094471 2.181509 2.833626 3.374869 4.259591 11 H 3.504070 2.151947 1.094719 2.156972 2.462737 12 H 2.891701 2.156893 1.096637 2.150729 2.506988 13 H 2.150722 1.096633 2.156873 2.891679 3.843959 14 H 2.156952 1.094720 2.151926 3.504060 4.314759 6 7 8 9 10 6 H 0.000000 7 H 1.764613 0.000000 8 H 3.888318 4.260037 0.000000 9 H 2.372271 2.934797 1.760495 0.000000 10 H 2.934315 3.940004 1.764108 1.764617 0.000000 11 H 3.076267 2.551066 4.314752 3.860002 3.837378 12 H 2.497113 3.072347 3.843870 3.357341 2.714884 13 H 3.357046 2.715018 2.507107 2.497035 3.072319 14 H 3.859815 3.837495 2.462580 3.076276 2.551142 11 12 13 14 11 H 0.000000 12 H 1.749662 0.000000 13 H 2.433819 3.051936 0.000000 14 H 2.466294 2.433819 1.749669 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8568019 4.8861647 4.0437187 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3705564733 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000041 -0.000263 0.000100 Rot= 1.000000 0.000020 0.000000 -0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507206511 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641398 -0.001493830 0.000585227 2 6 0.000925884 0.002736646 -0.000449046 3 6 -0.000309037 -0.002735473 -0.000979905 4 6 0.000014298 0.001492875 0.000868490 5 1 0.000000791 -0.000000781 -0.000003346 6 1 0.000004874 0.000000415 -0.000003891 7 1 0.000001941 -0.000001139 -0.000001185 8 1 0.000002907 0.000000573 -0.000003683 9 1 0.000000043 -0.000001757 -0.000005784 10 1 0.000000081 -0.000000163 -0.000002371 11 1 -0.000001481 0.000000004 -0.000003481 12 1 0.000003099 0.000001146 0.000003346 13 1 -0.000004305 0.000000235 -0.000001255 14 1 0.000002303 0.000001247 -0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736646 RMS 0.000740904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539768 RMS 0.000329550 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 16 out of 101 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= -1.37D-07 DEPred=-1.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.76D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00293 0.00379 0.01464 0.03630 0.04252 Eigenvalues --- 0.04785 0.05415 0.05422 0.05539 0.05597 Eigenvalues --- 0.07314 0.08850 0.10886 0.12587 0.13947 Eigenvalues --- 0.14810 0.16000 0.16011 0.16430 0.16727 Eigenvalues --- 0.22406 0.24973 0.27769 0.30136 0.31849 Eigenvalues --- 0.32978 0.33953 0.34121 0.34258 0.34388 Eigenvalues --- 0.34497 0.34516 0.34569 0.35087 0.35318 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.58004484D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15978 -0.15978 Iteration 1 RMS(Cart)= 0.00012938 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89244 0.00000 -0.00000 0.00000 -0.00000 2.89244 R2 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R3 2.06317 0.00000 0.00000 0.00001 0.00001 2.06318 R4 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 R5 2.90260 -0.00001 0.00003 -0.00006 -0.00003 2.90258 R6 2.07234 0.00000 -0.00000 0.00000 0.00000 2.07234 R7 2.06872 -0.00000 -0.00001 -0.00000 -0.00001 2.06871 R8 2.89248 0.00000 -0.00000 0.00000 0.00000 2.89248 R9 2.06872 -0.00000 -0.00001 -0.00000 -0.00001 2.06871 R10 2.07234 0.00000 -0.00000 0.00000 0.00000 2.07234 R11 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R12 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R13 2.06826 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A1 1.93503 0.00000 0.00001 -0.00000 0.00000 1.93503 A2 1.95257 0.00000 -0.00000 0.00003 0.00003 1.95260 A3 1.94296 0.00000 0.00001 0.00002 0.00003 1.94299 A4 1.87451 -0.00000 -0.00000 -0.00004 -0.00005 1.87447 A5 1.87675 -0.00000 0.00001 -0.00001 -0.00000 1.87675 A6 1.87859 -0.00000 -0.00001 -0.00000 -0.00002 1.87857 A7 2.00502 0.00000 -0.00001 0.00002 0.00002 2.00503 A8 1.89840 0.00061 -0.00007 0.00006 -0.00001 1.89839 A9 1.90879 -0.00061 0.00002 -0.00004 -0.00002 1.90878 A10 1.90035 -0.00002 0.00001 0.00002 0.00003 1.90038 A11 1.89557 0.00002 0.00005 -0.00005 0.00000 1.89557 A12 1.84941 -0.00000 0.00000 -0.00003 -0.00002 1.84938 A13 2.00499 0.00000 -0.00001 0.00002 0.00001 2.00501 A14 1.89560 0.00002 0.00005 -0.00004 0.00000 1.89560 A15 1.90037 -0.00002 0.00001 0.00002 0.00003 1.90040 A16 1.90880 -0.00061 0.00002 -0.00003 -0.00001 1.90879 A17 1.89838 0.00061 -0.00007 0.00005 -0.00002 1.89837 A18 1.84939 -0.00000 0.00000 -0.00003 -0.00002 1.84937 A19 1.93504 0.00000 0.00001 -0.00000 0.00001 1.93505 A20 1.95250 0.00001 -0.00000 0.00004 0.00004 1.95254 A21 1.94299 0.00000 0.00001 0.00001 0.00002 1.94301 A22 1.87454 -0.00001 -0.00001 -0.00004 -0.00005 1.87449 A23 1.87675 -0.00000 0.00000 -0.00001 -0.00001 1.87674 A24 1.87859 -0.00000 -0.00001 -0.00000 -0.00002 1.87857 D1 3.06905 -0.00029 0.00024 -0.00001 0.00023 3.06928 D2 -1.07959 0.00015 0.00019 0.00008 0.00027 -1.07931 D3 0.93276 0.00015 0.00017 0.00006 0.00023 0.93299 D4 -1.12211 -0.00029 0.00024 -0.00005 0.00019 -1.12192 D5 1.01245 0.00015 0.00019 0.00005 0.00024 1.01268 D6 3.02479 0.00015 0.00016 0.00003 0.00019 3.02498 D7 0.98058 -0.00029 0.00023 -0.00001 0.00021 0.98079 D8 3.11513 0.00015 0.00017 0.00008 0.00026 3.11539 D9 -1.15571 0.00015 0.00015 0.00006 0.00021 -1.15550 D10 0.94248 0.00154 0.00000 0.00000 0.00000 0.94248 D11 3.08589 0.00076 0.00006 -0.00005 0.00000 3.08589 D12 -1.19100 0.00076 0.00009 -0.00010 -0.00001 -1.19101 D13 -1.19103 0.00076 0.00009 -0.00011 -0.00002 -1.19105 D14 0.95238 -0.00002 0.00015 -0.00017 -0.00002 0.95237 D15 2.95868 -0.00002 0.00018 -0.00021 -0.00003 2.95865 D16 3.08587 0.00076 0.00006 -0.00007 -0.00001 3.08587 D17 -1.05390 -0.00002 0.00012 -0.00012 -0.00001 -1.05391 D18 0.95240 -0.00002 0.00015 -0.00017 -0.00002 0.95238 D19 3.06942 -0.00029 0.00025 0.00002 0.00026 3.06968 D20 -1.12174 -0.00029 0.00024 -0.00001 0.00024 -1.12150 D21 0.98092 -0.00029 0.00023 0.00002 0.00025 0.98118 D22 0.93311 0.00015 0.00017 0.00008 0.00026 0.93336 D23 3.02514 0.00015 0.00017 0.00006 0.00023 3.02537 D24 -1.15539 0.00015 0.00016 0.00009 0.00025 -1.15514 D25 -1.07921 0.00015 0.00020 0.00010 0.00030 -1.07892 D26 1.01282 0.00015 0.00020 0.00007 0.00027 1.01308 D27 3.11548 0.00015 0.00018 0.00010 0.00029 3.11576 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-9.621553D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0918 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.8688 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8739 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3236 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4017 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5299 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8791 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.7704 -DE/DX = 0.0006 ! ! A9 A(1,2,14) 109.3658 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 108.882 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6082 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8777 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6099 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8833 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.3661 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 108.7694 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.9624 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8699 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8702 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3251 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.403 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5297 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.635 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 175.8434 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -61.8557 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 53.4432 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -64.2921 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 58.0089 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 173.3078 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 56.1829 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) 178.4838 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -66.2173 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 53.9999 -DE/DX = 0.0015 ! ! D11 D(1,2,3,11) 176.8083 -DE/DX = 0.0008 ! ! D12 D(1,2,3,12) -68.2395 -DE/DX = 0.0008 ! ! D13 D(13,2,3,4) -68.2408 -DE/DX = 0.0008 ! ! D14 D(13,2,3,11) 54.5676 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 169.5199 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 176.8076 -DE/DX = 0.0008 ! ! D17 D(14,2,3,11) -60.384 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 54.5682 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 175.8647 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -64.2708 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 56.2028 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 53.4631 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 173.3276 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -66.1988 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -61.8344 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 58.0301 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) 178.5036 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00897954 RMS(Int)= 0.00637548 Iteration 2 RMS(Cart)= 0.00004352 RMS(Int)= 0.00637541 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637541 Iteration 1 RMS(Cart)= 0.00591470 RMS(Int)= 0.00420050 Iteration 2 RMS(Cart)= 0.00389644 RMS(Int)= 0.00464865 Iteration 3 RMS(Cart)= 0.00256700 RMS(Int)= 0.00534391 Iteration 4 RMS(Cart)= 0.00169124 RMS(Int)= 0.00591750 Iteration 5 RMS(Cart)= 0.00111431 RMS(Int)= 0.00633167 Iteration 6 RMS(Cart)= 0.00073421 RMS(Int)= 0.00661722 Iteration 7 RMS(Cart)= 0.00048378 RMS(Int)= 0.00681013 Iteration 8 RMS(Cart)= 0.00031877 RMS(Int)= 0.00693914 Iteration 9 RMS(Cart)= 0.00021004 RMS(Int)= 0.00702492 Iteration 10 RMS(Cart)= 0.00013840 RMS(Int)= 0.00708176 Iteration 11 RMS(Cart)= 0.00009120 RMS(Int)= 0.00711936 Iteration 12 RMS(Cart)= 0.00006009 RMS(Int)= 0.00714419 Iteration 13 RMS(Cart)= 0.00003960 RMS(Int)= 0.00716057 Iteration 14 RMS(Cart)= 0.00002609 RMS(Int)= 0.00717138 Iteration 15 RMS(Cart)= 0.00001719 RMS(Int)= 0.00717851 Iteration 16 RMS(Cart)= 0.00001133 RMS(Int)= 0.00718321 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.00718630 Iteration 18 RMS(Cart)= 0.00000492 RMS(Int)= 0.00718834 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00718969 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00719058 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00719116 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00719154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178964 -0.294229 0.003870 2 6 0 0.064580 0.192299 1.434561 3 6 0 1.429778 -0.192265 2.024156 4 6 0 2.638245 0.294214 1.220471 5 1 0 3.570748 0.059864 1.739460 6 1 0 2.686476 -0.173615 0.235139 7 1 0 2.607189 1.378114 1.071720 8 1 0 -1.196246 -0.060213 -0.318945 9 1 0 0.504952 0.173825 -0.706951 10 1 0 -0.049041 -1.378086 -0.075526 11 1 0 1.505599 0.225421 3.033213 12 1 0 1.469152 -1.281545 2.144828 13 1 0 -0.050228 1.281581 1.488615 14 1 0 -0.721946 -0.225366 2.071224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530653 0.000000 3 C 2.584570 1.535994 0.000000 4 C 3.124588 2.584565 1.530674 0.000000 5 H 4.147047 3.521892 2.174483 1.092626 0.000000 6 H 2.877287 2.906345 2.186371 1.091819 1.760520 7 H 3.420481 2.828900 2.181633 1.094501 1.764117 8 H 1.092628 2.174448 3.521869 4.147136 5.193812 9 H 1.091825 2.186399 2.906590 2.877566 3.923903 10 H 1.094499 2.181600 2.828735 3.420190 4.297063 11 H 3.504955 2.152515 1.094718 2.138610 2.442550 12 H 2.876592 2.156274 1.096651 2.168923 2.525947 13 H 2.168921 1.096648 2.156256 2.876575 3.829750 14 H 2.138580 1.094718 2.152493 3.504944 4.314934 6 7 8 9 10 6 H 0.000000 7 H 1.764658 0.000000 8 H 3.923697 4.297541 0.000000 9 H 2.401519 3.005558 1.760511 0.000000 10 H 3.005048 3.996045 1.764120 1.764662 0.000000 11 H 3.063155 2.527777 4.314917 3.872051 3.827845 12 H 2.521169 3.085527 3.829644 3.343714 2.691505 13 H 3.343403 2.691651 2.526072 2.521082 3.085509 14 H 3.871851 3.827963 2.442364 3.063150 2.527865 11 12 13 14 11 H 0.000000 12 H 1.749715 0.000000 13 H 2.433485 3.051024 0.000000 14 H 2.467911 2.433484 1.749723 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0255011 4.8112939 4.0267641 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2398428334 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.22D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001647 -0.002836 -0.003807 Rot= 1.000000 0.000217 0.000000 -0.000502 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507262752 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630096 0.001003930 -0.000447996 2 6 -0.000412040 -0.000616767 0.000938967 3 6 -0.000412298 0.000615777 0.000946568 4 6 -0.000108087 -0.001003828 -0.000758476 5 1 0.000010764 -0.000049225 -0.000064413 6 1 0.000279052 0.000133644 -0.000358524 7 1 -0.000370717 -0.000193258 0.000235782 8 1 0.000040231 0.000048624 -0.000053520 9 1 0.000078573 -0.000134005 -0.000447901 10 1 0.000084472 0.000193409 0.000433133 11 1 -0.001569755 -0.000751015 0.000828132 12 1 0.001527771 0.000344767 -0.001095532 13 1 -0.000249912 -0.000345035 -0.001865946 14 1 0.000471851 0.000752985 0.001709727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865946 RMS 0.000719548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608739 RMS 0.000598732 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00379 0.01462 0.03634 0.04256 Eigenvalues --- 0.04789 0.05415 0.05419 0.05539 0.05597 Eigenvalues --- 0.07307 0.08842 0.10880 0.12587 0.13957 Eigenvalues --- 0.14806 0.16000 0.16011 0.16430 0.16719 Eigenvalues --- 0.22469 0.24961 0.27780 0.30140 0.31875 Eigenvalues --- 0.32979 0.33955 0.34121 0.34258 0.34388 Eigenvalues --- 0.34497 0.34518 0.34569 0.35092 0.35331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.53668982D-04 EMin= 2.92709657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01569019 RMS(Int)= 0.00017808 Iteration 2 RMS(Cart)= 0.00019105 RMS(Int)= 0.00004967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004967 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89252 -0.00001 0.00000 0.00000 0.00000 2.89252 R2 2.06477 -0.00001 0.00000 -0.00003 -0.00003 2.06473 R3 2.06325 0.00028 0.00000 0.00030 0.00030 2.06355 R4 2.06830 -0.00021 0.00000 -0.00021 -0.00021 2.06809 R5 2.90261 -0.00045 0.00000 -0.00248 -0.00248 2.90013 R6 2.07236 -0.00041 0.00000 -0.00007 -0.00007 2.07229 R7 2.06872 0.00037 0.00000 0.00010 0.00010 2.06882 R8 2.89255 -0.00000 0.00000 0.00003 0.00003 2.89259 R9 2.06872 0.00037 0.00000 0.00012 0.00012 2.06884 R10 2.07237 -0.00041 0.00000 -0.00012 -0.00012 2.07225 R11 2.06476 -0.00001 0.00000 -0.00003 -0.00003 2.06473 R12 2.06324 0.00028 0.00000 0.00037 0.00037 2.06360 R13 2.06831 -0.00021 0.00000 -0.00026 -0.00026 2.06804 A1 1.93501 0.00007 0.00000 0.00105 0.00105 1.93606 A2 1.95260 0.00065 0.00000 0.00124 0.00124 1.95384 A3 1.94301 -0.00075 0.00000 -0.00124 -0.00124 1.94177 A4 1.87448 -0.00023 0.00000 -0.00124 -0.00124 1.87324 A5 1.87673 0.00025 0.00000 0.00029 0.00029 1.87702 A6 1.87857 0.00001 0.00000 -0.00016 -0.00016 1.87841 A7 2.00493 -0.00079 0.00000 -0.00176 -0.00185 2.00308 A8 1.92318 -0.00113 0.00000 -0.02014 -0.02012 1.90306 A9 1.88389 0.00161 0.00000 0.02167 0.02171 1.90560 A10 1.89950 0.00128 0.00000 0.00256 0.00244 1.90193 A11 1.89634 -0.00080 0.00000 -0.00162 -0.00170 1.89463 A12 1.84947 -0.00012 0.00000 -0.00022 -0.00010 1.84937 A13 2.00490 -0.00078 0.00000 -0.00187 -0.00196 2.00293 A14 1.89637 -0.00080 0.00000 -0.00156 -0.00164 1.89472 A15 1.89952 0.00128 0.00000 0.00255 0.00241 1.90193 A16 1.88391 0.00161 0.00000 0.02191 0.02194 1.90586 A17 1.92315 -0.00114 0.00000 -0.02034 -0.02032 1.90283 A18 1.84946 -0.00012 0.00000 -0.00017 -0.00005 1.84941 A19 1.93503 0.00008 0.00000 0.00114 0.00114 1.93617 A20 1.95254 0.00065 0.00000 0.00140 0.00140 1.95394 A21 1.94303 -0.00075 0.00000 -0.00143 -0.00143 1.94160 A22 1.87451 -0.00023 0.00000 -0.00125 -0.00125 1.87325 A23 1.87672 0.00025 0.00000 0.00025 0.00025 1.87698 A24 1.87857 0.00001 0.00000 -0.00018 -0.00018 1.87839 D1 3.05728 -0.00027 0.00000 0.01600 0.01598 3.07326 D2 -1.07321 -0.00006 0.00000 0.00204 0.00212 -1.07110 D3 0.93889 0.00009 0.00000 0.00319 0.00313 0.94202 D4 -1.13391 -0.00008 0.00000 0.01597 0.01595 -1.11795 D5 1.01879 0.00014 0.00000 0.00201 0.00209 1.02087 D6 3.03089 0.00029 0.00000 0.00316 0.00310 3.03399 D7 0.96881 -0.00014 0.00000 0.01576 0.01574 0.98456 D8 3.12151 0.00008 0.00000 0.00180 0.00188 3.12338 D9 -1.14957 0.00023 0.00000 0.00295 0.00289 -1.14668 D10 1.00531 -0.00093 0.00000 0.00000 0.00000 1.00531 D11 3.11692 0.00002 0.00000 0.02587 0.02586 -3.14041 D12 -1.15993 0.00013 0.00000 0.02618 0.02620 -1.13374 D13 -1.15997 0.00013 0.00000 0.02583 0.02584 -1.13413 D14 0.95165 0.00108 0.00000 0.05170 0.05170 1.00335 D15 2.95798 0.00118 0.00000 0.05201 0.05204 3.01002 D16 3.11690 0.00002 0.00000 0.02559 0.02558 -3.14071 D17 -1.05467 0.00097 0.00000 0.05146 0.05144 -1.00323 D18 0.95166 0.00108 0.00000 0.05178 0.05178 1.00344 D19 3.05769 -0.00027 0.00000 0.01665 0.01664 3.07432 D20 -1.13349 -0.00008 0.00000 0.01677 0.01676 -1.11673 D21 0.96920 -0.00014 0.00000 0.01652 0.01650 0.98570 D22 0.93926 0.00009 0.00000 0.00367 0.00361 0.94287 D23 3.03127 0.00029 0.00000 0.00379 0.00373 3.03500 D24 -1.14922 0.00022 0.00000 0.00354 0.00348 -1.14574 D25 -1.07282 -0.00006 0.00000 0.00244 0.00251 -1.07031 D26 1.01919 0.00014 0.00000 0.00256 0.00264 1.02182 D27 3.12188 0.00008 0.00000 0.00230 0.00238 3.12426 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.045364 0.001800 NO RMS Displacement 0.015714 0.001200 NO Predicted change in Energy=-1.797241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176210 -0.299128 0.006890 2 6 0 0.063707 0.190540 1.437122 3 6 0 1.428474 -0.190357 2.026684 4 6 0 2.634175 0.298995 1.220559 5 1 0 3.569492 0.053624 1.729254 6 1 0 2.674151 -0.156313 0.228799 7 1 0 2.606923 1.384693 1.085861 8 1 0 -1.188126 -0.054547 -0.324775 9 1 0 0.517655 0.156832 -0.702391 10 1 0 -0.058576 -1.384745 -0.065761 11 1 0 1.491194 0.206611 3.045031 12 1 0 1.482728 -1.281235 2.124367 13 1 0 -0.044621 1.281440 1.464609 14 1 0 -0.720671 -0.206410 2.089586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530654 0.000000 3 C 2.581940 1.534683 0.000000 4 C 3.119136 2.581853 1.530692 0.000000 5 H 4.137784 3.520598 2.175304 1.092609 0.000000 6 H 2.862551 2.897373 2.187524 1.092013 1.759851 7 H 3.427137 2.831490 2.180522 1.094361 1.764154 8 H 1.092609 2.175187 3.520568 4.137999 5.183210 9 H 1.091983 2.187400 2.897927 2.863146 3.903493 10 H 1.094385 2.180627 2.831290 3.426442 4.295795 11 H 3.502329 2.150197 1.094782 2.154910 2.464548 12 H 2.863620 2.156860 1.096586 2.154025 2.508494 13 H 2.154172 1.096610 2.156878 2.863687 3.826144 14 H 2.154682 1.094773 2.150125 3.502233 4.313114 6 7 8 9 10 6 H 0.000000 7 H 1.764589 0.000000 8 H 3.903074 4.296942 0.000000 9 H 2.369736 3.011732 1.759819 0.000000 10 H 3.010582 4.012593 1.764200 1.764596 0.000000 11 H 3.076079 2.543832 4.313067 3.872134 3.822463 12 H 2.505617 3.074001 3.825771 3.315111 2.680110 13 H 3.314525 2.680447 2.508856 2.505351 3.074210 14 H 3.871673 3.822559 2.463882 3.075797 2.544084 11 12 13 14 11 H 0.000000 12 H 1.749680 0.000000 13 H 2.451880 3.055385 0.000000 14 H 2.444546 2.451821 1.749668 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0029175 4.8268198 4.0363377 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3091103265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000946 -0.003767 0.002260 Rot= 1.000000 0.000301 0.000005 -0.000655 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507444821 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459416 -0.000887040 0.000278751 2 6 0.000360411 0.001738100 -0.000397029 3 6 0.000044303 -0.001761204 -0.000582965 4 6 0.000115107 0.000907049 0.000543928 5 1 0.000003210 0.000016464 0.000058896 6 1 -0.000096711 0.000008575 0.000044252 7 1 -0.000039177 0.000007479 0.000008678 8 1 -0.000043698 -0.000019904 0.000031018 9 1 0.000051867 -0.000009256 0.000071733 10 1 0.000019515 0.000011477 0.000052822 11 1 0.000038631 0.000000549 0.000055224 12 1 0.000019248 0.000009198 -0.000094068 13 1 0.000057195 -0.000028124 -0.000101330 14 1 -0.000070483 0.000006637 0.000030090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761204 RMS 0.000463553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991450 RMS 0.000218662 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 17 out of 101 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= -1.82D-04 DEPred=-1.80D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.3113D-01 3.8983D-01 Trust test= 1.01D+00 RLast= 1.30D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00379 0.01419 0.03639 0.04244 Eigenvalues --- 0.04787 0.05411 0.05417 0.05525 0.05593 Eigenvalues --- 0.07317 0.08830 0.10955 0.12573 0.14028 Eigenvalues --- 0.14867 0.16000 0.16012 0.16451 0.16726 Eigenvalues --- 0.22417 0.24885 0.27830 0.30137 0.31882 Eigenvalues --- 0.32944 0.33963 0.34121 0.34258 0.34388 Eigenvalues --- 0.34499 0.34519 0.34577 0.35087 0.35360 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36874906D-06 EMin= 2.93621953D-03 Quartic linear search produced a step of 0.02977. Iteration 1 RMS(Cart)= 0.00091859 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89252 -0.00005 0.00000 -0.00011 -0.00011 2.89240 R2 2.06473 0.00003 -0.00000 0.00006 0.00006 2.06479 R3 2.06355 -0.00002 0.00001 -0.00006 -0.00005 2.06350 R4 2.06809 -0.00001 -0.00001 -0.00002 -0.00002 2.06806 R5 2.90013 0.00029 -0.00007 0.00117 0.00110 2.90123 R6 2.07229 -0.00004 -0.00000 -0.00008 -0.00009 2.07221 R7 2.06882 0.00007 0.00000 0.00012 0.00012 2.06894 R8 2.89259 -0.00006 0.00000 -0.00012 -0.00011 2.89247 R9 2.06884 0.00005 0.00000 0.00008 0.00008 2.06892 R10 2.07225 -0.00002 -0.00000 -0.00002 -0.00003 2.07222 R11 2.06473 0.00003 -0.00000 0.00006 0.00005 2.06479 R12 2.06360 -0.00005 0.00001 -0.00014 -0.00013 2.06347 R13 2.06804 0.00001 -0.00001 0.00005 0.00004 2.06808 A1 1.93606 -0.00000 0.00003 0.00002 0.00005 1.93610 A2 1.95384 -0.00008 0.00004 -0.00059 -0.00056 1.95328 A3 1.94177 -0.00007 -0.00004 -0.00035 -0.00039 1.94138 A4 1.87324 0.00008 -0.00004 0.00082 0.00079 1.87403 A5 1.87702 0.00003 0.00001 0.00016 0.00017 1.87718 A6 1.87841 0.00005 -0.00000 0.00002 0.00001 1.87842 A7 2.00308 -0.00004 -0.00006 -0.00025 -0.00031 2.00277 A8 1.90306 0.00037 -0.00060 -0.00042 -0.00102 1.90203 A9 1.90560 -0.00039 0.00065 0.00006 0.00071 1.90631 A10 1.90193 -0.00000 0.00007 -0.00067 -0.00060 1.90133 A11 1.89463 0.00006 -0.00005 0.00075 0.00069 1.89533 A12 1.84937 0.00001 -0.00000 0.00061 0.00061 1.84998 A13 2.00293 -0.00003 -0.00006 -0.00015 -0.00021 2.00273 A14 1.89472 0.00006 -0.00005 0.00067 0.00062 1.89534 A15 1.90193 -0.00002 0.00007 -0.00062 -0.00055 1.90138 A16 1.90586 -0.00042 0.00065 -0.00025 0.00040 1.90626 A17 1.90283 0.00038 -0.00061 -0.00016 -0.00077 1.90207 A18 1.84941 0.00001 -0.00000 0.00058 0.00058 1.84998 A19 1.93617 -0.00001 0.00003 -0.00002 0.00001 1.93618 A20 1.95394 -0.00011 0.00004 -0.00080 -0.00076 1.95318 A21 1.94160 -0.00004 -0.00004 -0.00011 -0.00015 1.94145 A22 1.87325 0.00008 -0.00004 0.00080 0.00076 1.87401 A23 1.87698 0.00003 0.00001 0.00019 0.00019 1.87717 A24 1.87839 0.00005 -0.00001 0.00001 0.00001 1.87840 D1 3.07326 -0.00018 0.00048 -0.00011 0.00036 3.07362 D2 -1.07110 0.00007 0.00006 -0.00149 -0.00142 -1.07252 D3 0.94202 0.00007 0.00009 -0.00096 -0.00087 0.94115 D4 -1.11795 -0.00014 0.00047 0.00055 0.00102 -1.11693 D5 1.02087 0.00011 0.00006 -0.00083 -0.00076 1.02011 D6 3.03399 0.00011 0.00009 -0.00030 -0.00021 3.03378 D7 0.98456 -0.00018 0.00047 -0.00009 0.00038 0.98494 D8 3.12338 0.00007 0.00006 -0.00146 -0.00140 3.12198 D9 -1.14668 0.00008 0.00009 -0.00094 -0.00085 -1.14754 D10 1.00531 0.00099 0.00000 0.00000 0.00000 1.00531 D11 -3.14041 0.00048 0.00077 0.00008 0.00085 -3.13956 D12 -1.13374 0.00052 0.00078 0.00079 0.00157 -1.13216 D13 -1.13413 0.00054 0.00077 0.00124 0.00201 -1.13212 D14 1.00335 0.00003 0.00154 0.00132 0.00286 1.00621 D15 3.01002 0.00007 0.00155 0.00203 0.00358 3.01360 D16 -3.14071 0.00050 0.00076 0.00048 0.00124 -3.13947 D17 -1.00323 -0.00002 0.00153 0.00056 0.00209 -1.00114 D18 1.00344 0.00003 0.00154 0.00127 0.00281 1.00625 D19 3.07432 -0.00018 0.00050 -0.00055 -0.00005 3.07427 D20 -1.11673 -0.00015 0.00050 -0.00009 0.00041 -1.11632 D21 0.98570 -0.00018 0.00049 -0.00070 -0.00020 0.98550 D22 0.94287 0.00007 0.00011 -0.00113 -0.00102 0.94185 D23 3.03500 0.00010 0.00011 -0.00067 -0.00056 3.03445 D24 -1.14574 0.00007 0.00010 -0.00128 -0.00117 -1.14692 D25 -1.07031 0.00007 0.00007 -0.00159 -0.00151 -1.07181 D26 1.02182 0.00010 0.00008 -0.00113 -0.00104 1.02078 D27 3.12426 0.00007 0.00007 -0.00173 -0.00166 3.12260 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-8.422278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176168 -0.299246 0.007021 2 6 0 0.063314 0.190479 1.437244 3 6 0 1.428667 -0.190466 2.026930 4 6 0 2.634034 0.299228 1.220628 5 1 0 3.569545 0.054057 1.729123 6 1 0 2.672972 -0.156046 0.228888 7 1 0 2.606258 1.384936 1.085960 8 1 0 -1.187964 -0.054590 -0.325056 9 1 0 0.518657 0.156387 -0.701487 10 1 0 -0.058559 -1.384889 -0.065090 11 1 0 1.491664 0.205407 3.045733 12 1 0 1.483113 -1.281485 2.122761 13 1 0 -0.043684 1.281501 1.463226 14 1 0 -0.721555 -0.205272 2.089955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530595 0.000000 3 C 2.582124 1.535264 0.000000 4 C 3.119014 2.582121 1.530632 0.000000 5 H 4.137732 3.521003 2.175280 1.092638 0.000000 6 H 2.861352 2.896639 2.186879 1.091943 1.760311 7 H 3.426729 2.831376 2.180376 1.094381 1.764319 8 H 1.092640 2.175191 3.520946 4.137873 5.183179 9 H 1.091955 2.186931 2.897014 2.861774 3.902084 10 H 1.094373 2.180285 2.831083 3.426276 4.295684 11 H 3.502872 2.151196 1.094826 2.155184 2.464540 12 H 2.862580 2.156951 1.096572 2.153397 2.508351 13 H 2.153334 1.096564 2.156911 2.862496 3.825277 14 H 2.155201 1.094838 2.151196 3.502888 4.314045 6 7 8 9 10 6 H 0.000000 7 H 1.764554 0.000000 8 H 3.901791 4.296431 0.000000 9 H 2.367338 3.010379 1.760331 0.000000 10 H 3.009608 4.012243 1.764322 1.764571 0.000000 11 H 3.075834 2.544468 4.313957 3.871796 3.822231 12 H 2.503824 3.073470 3.825144 3.312707 2.678457 13 H 3.312152 2.678660 2.508480 2.503616 3.073370 14 H 3.871538 3.822447 2.464248 3.075885 2.544656 11 12 13 14 11 H 0.000000 12 H 1.750086 0.000000 13 H 2.453487 3.055322 0.000000 14 H 2.445508 2.453542 1.750084 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0026667 4.8267743 4.0364451 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3071884025 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.16D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000095 -0.000099 0.000168 Rot= 1.000000 -0.000007 -0.000003 -0.000030 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507445690 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445512 -0.001002886 0.000370921 2 6 0.000646697 0.001854529 -0.000332711 3 6 -0.000203059 -0.001842692 -0.000694891 4 6 0.000032310 0.000994641 0.000577376 5 1 -0.000011578 0.000008832 0.000007801 6 1 -0.000006336 0.000001065 0.000015481 7 1 -0.000006924 0.000002655 0.000010174 8 1 0.000005104 -0.000009564 0.000006364 9 1 -0.000003745 -0.000002285 0.000021033 10 1 -0.000002193 -0.000007646 0.000007379 11 1 -0.000000933 -0.000009617 0.000003853 12 1 0.000000635 -0.000000889 0.000006995 13 1 -0.000006266 0.000005076 0.000006294 14 1 0.000001800 0.000008781 -0.000006069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854529 RMS 0.000501313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057038 RMS 0.000226413 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.69D-07 DEPred=-8.42D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.17D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00290 0.00379 0.01446 0.03649 0.04288 Eigenvalues --- 0.04788 0.05413 0.05417 0.05485 0.05597 Eigenvalues --- 0.07315 0.08827 0.10954 0.12580 0.13807 Eigenvalues --- 0.14882 0.15998 0.16016 0.16367 0.16735 Eigenvalues --- 0.22401 0.23434 0.28506 0.30149 0.32176 Eigenvalues --- 0.33011 0.33968 0.34120 0.34258 0.34388 Eigenvalues --- 0.34491 0.34527 0.34577 0.35111 0.35433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.63640519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06904 -0.06904 Iteration 1 RMS(Cart)= 0.00020088 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89240 0.00001 -0.00001 0.00006 0.00006 2.89246 R2 2.06479 -0.00001 0.00000 -0.00003 -0.00002 2.06477 R3 2.06350 -0.00002 -0.00000 -0.00005 -0.00006 2.06344 R4 2.06806 0.00001 -0.00000 0.00001 0.00001 2.06808 R5 2.90123 0.00001 0.00008 -0.00003 0.00004 2.90127 R6 2.07221 0.00001 -0.00001 0.00002 0.00002 2.07222 R7 2.06894 -0.00001 0.00001 -0.00003 -0.00002 2.06893 R8 2.89247 0.00001 -0.00001 0.00006 0.00005 2.89252 R9 2.06892 -0.00000 0.00001 -0.00001 -0.00000 2.06892 R10 2.07222 0.00000 -0.00000 0.00001 0.00001 2.07223 R11 2.06479 -0.00001 0.00000 -0.00003 -0.00002 2.06476 R12 2.06347 -0.00001 -0.00001 -0.00004 -0.00005 2.06343 R13 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 A1 1.93610 -0.00000 0.00000 -0.00001 -0.00001 1.93610 A2 1.95328 -0.00002 -0.00004 -0.00004 -0.00008 1.95320 A3 1.94138 -0.00001 -0.00003 -0.00005 -0.00008 1.94130 A4 1.87403 0.00001 0.00005 0.00005 0.00011 1.87413 A5 1.87718 0.00000 0.00001 -0.00003 -0.00002 1.87717 A6 1.87842 0.00001 0.00000 0.00009 0.00009 1.87851 A7 2.00277 -0.00003 -0.00002 -0.00013 -0.00015 2.00262 A8 1.90203 0.00043 -0.00007 0.00014 0.00007 1.90210 A9 1.90631 -0.00041 0.00005 -0.00002 0.00003 1.90634 A10 1.90133 -0.00000 -0.00004 0.00008 0.00004 1.90137 A11 1.89533 0.00003 0.00005 0.00002 0.00006 1.89539 A12 1.84998 -0.00001 0.00004 -0.00008 -0.00004 1.84993 A13 2.00273 -0.00003 -0.00001 -0.00012 -0.00013 2.00259 A14 1.89534 0.00003 0.00004 0.00004 0.00008 1.89542 A15 1.90138 -0.00000 -0.00004 0.00006 0.00002 1.90141 A16 1.90626 -0.00041 0.00003 0.00004 0.00007 1.90633 A17 1.90207 0.00043 -0.00005 0.00007 0.00001 1.90208 A18 1.84998 -0.00001 0.00004 -0.00010 -0.00006 1.84993 A19 1.93618 -0.00001 0.00000 -0.00003 -0.00003 1.93615 A20 1.95318 -0.00001 -0.00005 0.00003 -0.00003 1.95315 A21 1.94145 -0.00001 -0.00001 -0.00010 -0.00011 1.94134 A22 1.87401 0.00001 0.00005 0.00006 0.00011 1.87412 A23 1.87717 0.00000 0.00001 -0.00003 -0.00001 1.87716 A24 1.87840 0.00001 0.00000 0.00008 0.00008 1.87849 D1 3.07362 -0.00020 0.00003 -0.00030 -0.00028 3.07335 D2 -1.07252 0.00010 -0.00010 -0.00018 -0.00028 -1.07280 D3 0.94115 0.00010 -0.00006 -0.00022 -0.00028 0.94087 D4 -1.11693 -0.00020 0.00007 -0.00027 -0.00020 -1.11713 D5 1.02011 0.00010 -0.00005 -0.00015 -0.00020 1.01991 D6 3.03378 0.00010 -0.00001 -0.00018 -0.00020 3.03358 D7 0.98494 -0.00020 0.00003 -0.00023 -0.00020 0.98474 D8 3.12198 0.00010 -0.00010 -0.00011 -0.00020 3.12178 D9 -1.14754 0.00010 -0.00006 -0.00014 -0.00020 -1.14773 D10 1.00531 0.00106 0.00000 0.00000 0.00000 1.00531 D11 -3.13956 0.00052 0.00006 0.00001 0.00007 -3.13949 D12 -1.13216 0.00052 0.00011 -0.00005 0.00006 -1.13211 D13 -1.13212 0.00052 0.00014 -0.00015 -0.00001 -1.13213 D14 1.00621 -0.00001 0.00020 -0.00014 0.00005 1.00626 D15 3.01360 -0.00001 0.00025 -0.00020 0.00004 3.01364 D16 -3.13947 0.00052 0.00009 -0.00010 -0.00002 -3.13948 D17 -1.00114 -0.00001 0.00014 -0.00010 0.00005 -1.00110 D18 1.00625 -0.00001 0.00019 -0.00015 0.00004 1.00629 D19 3.07427 -0.00020 -0.00000 -0.00040 -0.00041 3.07386 D20 -1.11632 -0.00020 0.00003 -0.00034 -0.00031 -1.11663 D21 0.98550 -0.00020 -0.00001 -0.00028 -0.00029 0.98521 D22 0.94185 0.00010 -0.00007 -0.00041 -0.00048 0.94138 D23 3.03445 0.00010 -0.00004 -0.00034 -0.00038 3.03407 D24 -1.14692 0.00010 -0.00008 -0.00028 -0.00036 -1.14728 D25 -1.07181 0.00010 -0.00010 -0.00035 -0.00046 -1.07227 D26 1.02078 0.00010 -0.00007 -0.00029 -0.00036 1.02042 D27 3.12260 0.00010 -0.00011 -0.00023 -0.00034 3.12226 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.109676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.092 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0966 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9305 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9148 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.233 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3737 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5547 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6257 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7502 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.9785 -DE/DX = 0.0004 ! ! A9 A(1,2,14) 109.2236 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 108.9384 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.5943 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9958 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7478 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.595 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9411 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2205 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 108.9804 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.9963 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9351 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9087 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2371 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.373 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5539 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6246 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.1057 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -61.4507 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 53.924 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -63.9956 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 58.448 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 173.8227 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 56.4327 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) 178.8763 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -65.7489 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 57.5998 -DE/DX = 0.0011 ! ! D11 D(1,2,3,11) -179.8833 -DE/DX = 0.0005 ! ! D12 D(1,2,3,12) -64.8683 -DE/DX = 0.0005 ! ! D13 D(13,2,3,4) -64.8655 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) 57.6514 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 172.6665 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -179.8782 -DE/DX = 0.0005 ! ! D17 D(14,2,3,11) -57.3614 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 57.6537 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.1427 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -63.9605 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 56.465 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 53.9642 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 173.8609 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -65.7136 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -61.4104 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 58.4864 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) 178.9119 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00903379 RMS(Int)= 0.00637534 Iteration 2 RMS(Cart)= 0.00004383 RMS(Int)= 0.00637526 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637526 Iteration 1 RMS(Cart)= 0.00594915 RMS(Int)= 0.00420020 Iteration 2 RMS(Cart)= 0.00391852 RMS(Int)= 0.00464834 Iteration 3 RMS(Cart)= 0.00258125 RMS(Int)= 0.00534354 Iteration 4 RMS(Cart)= 0.00170049 RMS(Int)= 0.00591705 Iteration 5 RMS(Cart)= 0.00112032 RMS(Int)= 0.00633114 Iteration 6 RMS(Cart)= 0.00073813 RMS(Int)= 0.00661662 Iteration 7 RMS(Cart)= 0.00048634 RMS(Int)= 0.00680949 Iteration 8 RMS(Cart)= 0.00032044 RMS(Int)= 0.00693845 Iteration 9 RMS(Cart)= 0.00021114 RMS(Int)= 0.00702420 Iteration 10 RMS(Cart)= 0.00013912 RMS(Int)= 0.00708103 Iteration 11 RMS(Cart)= 0.00009167 RMS(Int)= 0.00711861 Iteration 12 RMS(Cart)= 0.00006040 RMS(Int)= 0.00714343 Iteration 13 RMS(Cart)= 0.00003980 RMS(Int)= 0.00715981 Iteration 14 RMS(Cart)= 0.00002622 RMS(Int)= 0.00717061 Iteration 15 RMS(Cart)= 0.00001728 RMS(Int)= 0.00717773 Iteration 16 RMS(Cart)= 0.00001139 RMS(Int)= 0.00718243 Iteration 17 RMS(Cart)= 0.00000750 RMS(Int)= 0.00718552 Iteration 18 RMS(Cart)= 0.00000494 RMS(Int)= 0.00718756 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00718890 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00718979 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00719037 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00719076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191793 -0.312451 0.007635 2 6 0 0.071885 0.201922 1.424966 3 6 0 1.431730 -0.201889 2.012260 4 6 0 2.644302 0.312430 1.232400 5 1 0 3.574839 0.059022 1.745945 6 1 0 2.696943 -0.118432 0.230427 7 1 0 2.613101 1.401000 1.123879 8 1 0 -1.203811 -0.059455 -0.317419 9 1 0 0.501178 0.118710 -0.717813 10 1 0 -0.090967 -1.400977 -0.044060 11 1 0 1.501241 0.186763 3.033420 12 1 0 1.469733 -1.294196 2.101328 13 1 0 -0.018955 1.294230 1.458331 14 1 0 -0.719132 -0.186677 2.074535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530664 0.000000 3 C 2.581971 1.535304 0.000000 4 C 3.151819 2.581981 1.530698 0.000000 5 H 4.165000 3.520530 2.175296 1.092631 0.000000 6 H 2.903804 2.901806 2.186929 1.091954 1.760394 7 H 3.471218 2.825990 2.180393 1.094411 1.764316 8 H 1.092633 2.175230 3.520479 4.165119 5.206438 9 H 1.091963 2.186942 2.902070 2.904108 3.939677 10 H 1.094407 2.180331 2.825751 3.470852 4.332879 11 H 3.502992 2.151839 1.094828 2.136832 2.444119 12 H 2.847463 2.156344 1.096591 2.171611 2.527640 13 H 2.171593 1.096586 2.156316 2.847440 3.811013 14 H 2.136816 1.094832 2.151817 3.502997 4.313528 6 7 8 9 10 6 H 0.000000 7 H 1.764642 0.000000 8 H 3.939479 4.333485 0.000000 9 H 2.403493 3.081610 1.760410 0.000000 10 H 3.081023 4.065359 1.764321 1.764661 0.000000 11 H 3.062616 2.521299 4.313473 3.882847 3.811420 12 H 2.527595 3.086548 3.810874 3.298781 2.655160 13 H 3.298404 2.655368 2.527773 2.527447 3.086504 14 H 3.882649 3.811593 2.443879 3.062617 2.521420 11 12 13 14 11 H 0.000000 12 H 1.750151 0.000000 13 H 2.453239 3.054438 0.000000 14 H 2.447238 2.453253 1.750154 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1841269 4.7513781 4.0190154 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1768507389 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.64D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001740 -0.002609 -0.004041 Rot= 1.000000 0.000201 -0.000001 -0.000462 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507412257 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844903 0.001427553 -0.000708923 2 6 -0.000777974 -0.001440106 0.001132894 3 6 -0.000299617 0.001444067 0.001347573 4 6 -0.000067159 -0.001429811 -0.001093443 5 1 0.000011259 -0.000046708 -0.000061338 6 1 0.000270957 0.000145106 -0.000359572 7 1 -0.000362891 -0.000208038 0.000237135 8 1 0.000039567 0.000045937 -0.000055917 9 1 0.000083405 -0.000147504 -0.000441021 10 1 0.000079375 0.000208075 0.000426423 11 1 -0.001567749 -0.000789566 0.000801977 12 1 0.001538150 0.000385971 -0.001062655 13 1 -0.000282443 -0.000385899 -0.001850683 14 1 0.000490219 0.000790923 0.001687549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850683 RMS 0.000846715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001779271 RMS 0.000635880 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00379 0.01445 0.03652 0.04295 Eigenvalues --- 0.04794 0.05414 0.05418 0.05484 0.05598 Eigenvalues --- 0.07309 0.08817 0.10955 0.12581 0.13813 Eigenvalues --- 0.14883 0.15998 0.16016 0.16370 0.16726 Eigenvalues --- 0.22465 0.23437 0.28504 0.30153 0.32195 Eigenvalues --- 0.33011 0.33971 0.34120 0.34258 0.34388 Eigenvalues --- 0.34492 0.34528 0.34577 0.35116 0.35444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58052055D-04 EMin= 2.90169527D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01587865 RMS(Int)= 0.00018471 Iteration 2 RMS(Cart)= 0.00019663 RMS(Int)= 0.00005223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005223 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 0.00002 0.00000 0.00043 0.00043 2.89297 R2 2.06478 -0.00001 0.00000 -0.00015 -0.00015 2.06462 R3 2.06351 0.00029 0.00000 -0.00016 -0.00016 2.06335 R4 2.06813 -0.00022 0.00000 -0.00017 -0.00017 2.06796 R5 2.90130 -0.00036 0.00000 -0.00105 -0.00105 2.90025 R6 2.07225 -0.00042 0.00000 -0.00006 -0.00006 2.07219 R7 2.06893 0.00037 0.00000 0.00006 0.00006 2.06899 R8 2.89260 0.00002 0.00000 0.00040 0.00040 2.89300 R9 2.06893 0.00037 0.00000 0.00018 0.00018 2.06910 R10 2.07226 -0.00042 0.00000 -0.00011 -0.00011 2.07215 R11 2.06477 -0.00001 0.00000 -0.00016 -0.00016 2.06461 R12 2.06349 0.00029 0.00000 -0.00007 -0.00007 2.06342 R13 2.06814 -0.00022 0.00000 -0.00025 -0.00025 2.06789 A1 1.93608 0.00007 0.00000 0.00093 0.00093 1.93701 A2 1.95320 0.00064 0.00000 0.00022 0.00022 1.95342 A3 1.94132 -0.00075 0.00000 -0.00212 -0.00212 1.93920 A4 1.87415 -0.00022 0.00000 0.00021 0.00021 1.87435 A5 1.87715 0.00025 0.00000 0.00022 0.00022 1.87737 A6 1.87851 0.00002 0.00000 0.00061 0.00061 1.87912 A7 2.00247 -0.00073 0.00000 -0.00286 -0.00295 1.99952 A8 1.92691 -0.00134 0.00000 -0.01997 -0.01996 1.90695 A9 1.88141 0.00178 0.00000 0.02201 0.02205 1.90345 A10 1.90046 0.00127 0.00000 0.00250 0.00236 1.90282 A11 1.89613 -0.00081 0.00000 -0.00070 -0.00078 1.89535 A12 1.85006 -0.00013 0.00000 -0.00032 -0.00020 1.84986 A13 2.00245 -0.00073 0.00000 -0.00278 -0.00288 1.99957 A14 1.89616 -0.00081 0.00000 -0.00051 -0.00059 1.89557 A15 1.90049 0.00127 0.00000 0.00238 0.00223 1.90273 A16 1.88139 0.00178 0.00000 0.02237 0.02240 1.90380 A17 1.92689 -0.00134 0.00000 -0.02043 -0.02041 1.90648 A18 1.85006 -0.00013 0.00000 -0.00038 -0.00025 1.84981 A19 1.93613 0.00007 0.00000 0.00077 0.00077 1.93690 A20 1.95315 0.00064 0.00000 0.00066 0.00066 1.95381 A21 1.94136 -0.00075 0.00000 -0.00239 -0.00239 1.93898 A22 1.87414 -0.00023 0.00000 0.00020 0.00020 1.87434 A23 1.87714 0.00025 0.00000 0.00023 0.00023 1.87737 A24 1.87849 0.00001 0.00000 0.00059 0.00059 1.87908 D1 3.06139 -0.00017 0.00000 0.01457 0.01454 3.07593 D2 -1.06668 -0.00010 0.00000 -0.00019 -0.00011 -1.06679 D3 0.94671 0.00004 0.00000 0.00121 0.00115 0.94787 D4 -1.12909 0.00003 0.00000 0.01562 0.01559 -1.11349 D5 1.02603 0.00010 0.00000 0.00086 0.00094 1.02697 D6 3.03943 0.00024 0.00000 0.00226 0.00220 3.04163 D7 0.97280 -0.00004 0.00000 0.01508 0.01506 0.98786 D8 3.12792 0.00004 0.00000 0.00032 0.00040 3.12832 D9 -1.14187 0.00018 0.00000 0.00172 0.00167 -1.14021 D10 1.06814 -0.00142 0.00000 0.00000 0.00000 1.06814 D11 -3.10847 -0.00021 0.00000 0.02655 0.02654 -3.08193 D12 -1.10102 -0.00012 0.00000 0.02710 0.02712 -1.07391 D13 -1.10104 -0.00012 0.00000 0.02647 0.02648 -1.07456 D14 1.00554 0.00108 0.00000 0.05302 0.05303 1.05856 D15 3.01298 0.00118 0.00000 0.05357 0.05360 3.06658 D16 -3.10846 -0.00021 0.00000 0.02590 0.02589 -3.08257 D17 -1.00188 0.00099 0.00000 0.05245 0.05243 -0.94945 D18 1.00556 0.00109 0.00000 0.05300 0.05300 1.05857 D19 3.06191 -0.00017 0.00000 0.01403 0.01401 3.07592 D20 -1.12858 0.00003 0.00000 0.01526 0.01524 -1.11334 D21 0.97327 -0.00004 0.00000 0.01481 0.01479 0.98806 D22 0.94722 0.00004 0.00000 0.00012 0.00006 0.94727 D23 3.03991 0.00024 0.00000 0.00135 0.00129 3.04120 D24 -1.14142 0.00018 0.00000 0.00090 0.00084 -1.14058 D25 -1.06615 -0.00010 0.00000 -0.00118 -0.00110 -1.06725 D26 1.02655 0.00010 0.00000 0.00005 0.00013 1.02667 D27 3.12840 0.00004 0.00000 -0.00041 -0.00032 3.12807 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.045290 0.001800 NO RMS Displacement 0.015905 0.001200 NO Predicted change in Energy=-1.821386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188436 -0.316914 0.010637 2 6 0 0.070602 0.200849 1.427835 3 6 0 1.430519 -0.200602 2.015130 4 6 0 2.639836 0.316830 1.231873 5 1 0 3.573291 0.054596 1.735410 6 1 0 2.683413 -0.102430 0.224596 7 1 0 2.610660 1.406595 1.136946 8 1 0 -1.194956 -0.054720 -0.323788 9 1 0 0.515021 0.102428 -0.711514 10 1 0 -0.099269 -1.406710 -0.033222 11 1 0 1.488007 0.165642 3.045380 12 1 0 1.483035 -1.293960 2.079931 13 1 0 -0.012833 1.294208 1.434365 14 1 0 -0.718594 -0.165812 2.092256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530891 0.000000 3 C 2.579251 1.534748 0.000000 4 C 3.145182 2.579306 1.530907 0.000000 5 H 4.154931 3.519208 2.175969 1.092545 0.000000 6 H 2.887784 2.892497 2.187554 1.091917 1.760426 7 H 3.474765 2.826718 2.178767 1.094281 1.764290 8 H 1.092551 2.176036 3.519224 4.154968 5.195038 9 H 1.091880 2.187237 2.892153 2.887483 3.916981 10 H 1.094317 2.178942 2.826781 3.474730 4.330262 11 H 3.500427 2.150984 1.094922 2.153689 2.465108 12 H 2.833798 2.157465 1.096535 2.156858 2.511268 13 H 2.157209 1.096557 2.157547 2.834242 3.806252 14 H 2.153378 1.094864 2.150777 3.500322 4.312330 6 7 8 9 10 6 H 0.000000 7 H 1.764889 0.000000 8 H 3.917237 4.330346 0.000000 9 H 2.370694 3.083725 1.760412 0.000000 10 H 3.083980 4.077707 1.764323 1.764916 0.000000 11 H 3.075334 2.538195 4.312557 3.881359 3.803883 12 H 2.510561 3.074697 3.805945 3.267892 2.642312 13 H 3.268621 2.642689 2.511597 2.510730 3.075100 14 H 3.881471 3.803816 2.465062 3.074880 2.537922 11 12 13 14 11 H 0.000000 12 H 1.750016 0.000000 13 H 2.474177 3.058266 0.000000 14 H 2.426396 2.473872 1.750022 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1517931 4.7687904 4.0299775 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2444934768 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.58D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001027 -0.003398 0.002307 Rot= 1.000000 0.000275 -0.000006 -0.000596 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507595561 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332989 -0.000478609 0.000459377 2 6 0.000277209 0.000801115 -0.000194478 3 6 -0.000050569 -0.000864982 -0.000366679 4 6 -0.000094771 0.000526474 0.000594328 5 1 0.000067960 -0.000037301 -0.000022465 6 1 0.000002917 0.000000615 -0.000074728 7 1 0.000026421 -0.000011761 -0.000044604 8 1 -0.000026495 0.000038704 -0.000057176 9 1 0.000064382 -0.000008044 -0.000104013 10 1 0.000023151 0.000043264 -0.000022558 11 1 0.000013382 0.000039199 -0.000010863 12 1 0.000023069 0.000039120 -0.000075338 13 1 0.000041314 -0.000064300 -0.000107458 14 1 -0.000034983 -0.000023492 0.000026653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864982 RMS 0.000262760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524262 RMS 0.000121416 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 18 out of 101 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= -1.83D-04 DEPred=-1.82D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.3113D-01 3.9394D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00379 0.01423 0.03661 0.04283 Eigenvalues --- 0.04791 0.05416 0.05419 0.05496 0.05602 Eigenvalues --- 0.07315 0.08797 0.11000 0.12559 0.13755 Eigenvalues --- 0.14990 0.15998 0.16017 0.16362 0.16729 Eigenvalues --- 0.22410 0.23486 0.28560 0.30150 0.32237 Eigenvalues --- 0.32984 0.33964 0.34120 0.34258 0.34388 Eigenvalues --- 0.34479 0.34511 0.34580 0.35103 0.35460 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43852518D-06 EMin= 2.89248615D-03 Quartic linear search produced a step of 0.02420. Iteration 1 RMS(Cart)= 0.00213322 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89297 -0.00008 0.00001 -0.00028 -0.00027 2.89269 R2 2.06462 0.00005 -0.00000 0.00014 0.00013 2.06476 R3 2.06335 0.00011 -0.00000 0.00029 0.00029 2.06364 R4 2.06796 -0.00004 -0.00000 -0.00008 -0.00009 2.06787 R5 2.90025 0.00007 -0.00003 0.00029 0.00026 2.90052 R6 2.07219 -0.00007 -0.00000 -0.00017 -0.00017 2.07202 R7 2.06899 0.00005 0.00000 0.00006 0.00007 2.06906 R8 2.89300 -0.00006 0.00001 -0.00028 -0.00027 2.89272 R9 2.06910 0.00000 0.00000 -0.00005 -0.00004 2.06906 R10 2.07215 -0.00004 -0.00000 -0.00012 -0.00012 2.07203 R11 2.06461 0.00006 -0.00000 0.00014 0.00014 2.06475 R12 2.06342 0.00007 -0.00000 0.00022 0.00022 2.06364 R13 2.06789 -0.00001 -0.00001 -0.00001 -0.00001 2.06788 A1 1.93701 0.00002 0.00002 0.00014 0.00016 1.93717 A2 1.95342 0.00006 0.00001 0.00017 0.00018 1.95360 A3 1.93920 0.00001 -0.00005 0.00037 0.00032 1.93952 A4 1.87435 -0.00004 0.00001 -0.00037 -0.00037 1.87399 A5 1.87737 -0.00000 0.00001 0.00014 0.00014 1.87751 A6 1.87912 -0.00005 0.00001 -0.00048 -0.00047 1.87865 A7 1.99952 0.00013 -0.00007 0.00064 0.00057 2.00009 A8 1.90695 0.00012 -0.00048 -0.00065 -0.00113 1.90582 A9 1.90345 -0.00025 0.00053 -0.00016 0.00037 1.90382 A10 1.90282 -0.00004 0.00006 -0.00047 -0.00042 1.90240 A11 1.89535 -0.00002 -0.00002 0.00023 0.00021 1.89556 A12 1.84986 0.00005 -0.00000 0.00041 0.00041 1.85027 A13 1.99957 0.00013 -0.00007 0.00057 0.00049 2.00006 A14 1.89557 -0.00001 -0.00001 0.00015 0.00013 1.89570 A15 1.90273 -0.00005 0.00005 -0.00037 -0.00032 1.90240 A16 1.90380 -0.00028 0.00054 -0.00052 0.00003 1.90382 A17 1.90648 0.00016 -0.00049 -0.00028 -0.00077 1.90571 A18 1.84981 0.00005 -0.00001 0.00046 0.00046 1.85026 A19 1.93690 0.00005 0.00002 0.00024 0.00026 1.93716 A20 1.95381 -0.00001 0.00002 -0.00021 -0.00020 1.95361 A21 1.93898 0.00006 -0.00006 0.00065 0.00059 1.93956 A22 1.87434 -0.00003 0.00000 -0.00038 -0.00038 1.87396 A23 1.87737 -0.00002 0.00001 0.00013 0.00013 1.87750 A24 1.87908 -0.00005 0.00001 -0.00046 -0.00045 1.87863 D1 3.07593 -0.00007 0.00035 0.00377 0.00412 3.08005 D2 -1.06679 0.00007 -0.00000 0.00311 0.00311 -1.06368 D3 0.94787 0.00005 0.00003 0.00315 0.00317 0.95104 D4 -1.11349 -0.00007 0.00038 0.00350 0.00388 -1.10961 D5 1.02697 0.00006 0.00002 0.00284 0.00287 1.02984 D6 3.04163 0.00005 0.00005 0.00288 0.00293 3.04457 D7 0.98786 -0.00009 0.00036 0.00326 0.00362 0.99148 D8 3.12832 0.00004 0.00001 0.00260 0.00261 3.13093 D9 -1.14021 0.00003 0.00004 0.00264 0.00268 -1.13752 D10 1.06814 0.00052 0.00000 0.00000 0.00000 1.06814 D11 -3.08193 0.00024 0.00064 -0.00017 0.00047 -3.08145 D12 -1.07391 0.00027 0.00066 0.00025 0.00091 -1.07300 D13 -1.07456 0.00030 0.00064 0.00076 0.00140 -1.07316 D14 1.05856 0.00002 0.00128 0.00059 0.00187 1.06043 D15 3.06658 0.00005 0.00130 0.00101 0.00231 3.06889 D16 -3.08257 0.00028 0.00063 0.00040 0.00103 -3.08155 D17 -0.94945 -0.00000 0.00127 0.00023 0.00150 -0.94795 D18 1.05857 0.00002 0.00128 0.00065 0.00194 1.06050 D19 3.07592 -0.00006 0.00034 0.00408 0.00442 3.08033 D20 -1.11334 -0.00008 0.00037 0.00362 0.00398 -1.10936 D21 0.98806 -0.00010 0.00036 0.00333 0.00369 0.99175 D22 0.94727 0.00007 0.00000 0.00388 0.00388 0.95116 D23 3.04120 0.00005 0.00003 0.00342 0.00345 3.04465 D24 -1.14058 0.00003 0.00002 0.00314 0.00316 -1.13743 D25 -1.06725 0.00008 -0.00003 0.00377 0.00375 -1.06351 D26 1.02667 0.00006 0.00000 0.00331 0.00332 1.02999 D27 3.12807 0.00004 -0.00001 0.00303 0.00302 3.13110 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.006906 0.001800 NO RMS Displacement 0.002134 0.001200 NO Predicted change in Energy=-8.252821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188920 -0.317810 0.010810 2 6 0 0.070383 0.200122 1.427743 3 6 0 1.430742 -0.200059 2.015248 4 6 0 2.639999 0.317802 1.232465 5 1 0 3.573743 0.052487 1.734004 6 1 0 2.681880 -0.098775 0.223879 7 1 0 2.612733 1.407831 1.140112 8 1 0 -1.194315 -0.052724 -0.324947 9 1 0 0.516420 0.098903 -0.711257 10 1 0 -0.102764 -1.407821 -0.032610 11 1 0 1.487822 0.166027 3.045554 12 1 0 1.484216 -1.293350 2.079334 13 1 0 -0.012967 1.293405 1.432839 14 1 0 -0.718676 -0.166037 2.092660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530748 0.000000 3 C 2.579717 1.534888 0.000000 4 C 3.146303 2.579710 1.530762 0.000000 5 H 4.155015 3.519818 2.176082 1.092617 0.000000 6 H 2.887016 2.891114 2.187374 1.092033 1.760334 7 H 3.478853 2.829282 2.179054 1.094274 1.764428 8 H 1.092623 2.176078 3.519822 4.155091 5.194683 9 H 1.092032 2.187353 2.891226 2.887136 3.915185 10 H 1.094272 2.179011 2.829142 3.478639 4.332450 11 H 3.500747 2.151187 1.094901 2.153564 2.466601 12 H 2.833699 2.157302 1.096472 2.156115 2.509313 13 H 2.156186 1.096468 2.157297 2.833757 3.807239 14 H 2.153550 1.094898 2.151080 3.500676 4.312916 6 7 8 9 10 6 H 0.000000 7 H 1.764689 0.000000 8 H 3.915127 4.332809 0.000000 9 H 2.367017 3.087941 1.760353 0.000000 10 H 3.087657 4.083759 1.764435 1.764700 0.000000 11 H 3.075344 2.537363 4.313002 3.880947 3.805529 12 H 2.510801 3.074421 3.807131 3.265332 2.644223 13 H 3.265264 2.644444 2.509474 2.510823 3.074446 14 H 3.880805 3.805614 2.466556 3.075322 2.537350 11 12 13 14 11 H 0.000000 12 H 1.750249 0.000000 13 H 2.474712 3.057910 0.000000 14 H 2.426294 2.474620 1.750246 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1579448 4.7661919 4.0284313 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2378697072 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000066 -0.000682 0.000200 Rot= 1.000000 0.000038 0.000005 -0.000129 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507596505 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276045 -0.000534117 0.000304631 2 6 0.000376228 0.000958292 -0.000208280 3 6 -0.000110126 -0.000967404 -0.000425378 4 6 -0.000022293 0.000539946 0.000414901 5 1 0.000009782 -0.000005919 -0.000001675 6 1 0.000006535 0.000005547 -0.000013317 7 1 0.000006106 -0.000003366 -0.000011121 8 1 -0.000001156 0.000006322 -0.000008253 9 1 0.000011533 -0.000006465 -0.000020436 10 1 0.000007318 0.000004636 -0.000010997 11 1 -0.000003696 0.000015479 -0.000000760 12 1 0.000003234 -0.000008127 -0.000003223 13 1 0.000000786 0.000005954 -0.000014270 14 1 -0.000008207 -0.000010779 -0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967404 RMS 0.000273987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581086 RMS 0.000124716 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 18 out of 101 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= -9.44D-07 DEPred=-8.25D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.55D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00262 0.00379 0.01470 0.03654 0.04277 Eigenvalues --- 0.04791 0.05403 0.05419 0.05441 0.05593 Eigenvalues --- 0.07307 0.08802 0.11001 0.12575 0.13444 Eigenvalues --- 0.14931 0.15997 0.16025 0.16352 0.16702 Eigenvalues --- 0.22411 0.23048 0.28042 0.30120 0.32268 Eigenvalues --- 0.33025 0.34011 0.34120 0.34257 0.34360 Eigenvalues --- 0.34389 0.34503 0.34611 0.35056 0.35413 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.36610687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21103 -0.21103 Iteration 1 RMS(Cart)= 0.00043589 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89269 -0.00003 -0.00006 -0.00007 -0.00012 2.89257 R2 2.06476 0.00001 0.00003 -0.00000 0.00002 2.06478 R3 2.06364 0.00002 0.00006 0.00000 0.00006 2.06370 R4 2.06787 -0.00001 -0.00002 0.00000 -0.00001 2.06786 R5 2.90052 -0.00000 0.00006 -0.00006 -0.00000 2.90052 R6 2.07202 0.00001 -0.00004 0.00005 0.00002 2.07204 R7 2.06906 0.00001 0.00001 0.00001 0.00002 2.06908 R8 2.89272 -0.00001 -0.00006 -0.00002 -0.00008 2.89264 R9 2.06906 0.00000 -0.00001 0.00002 0.00001 2.06907 R10 2.07203 0.00001 -0.00003 0.00005 0.00002 2.07205 R11 2.06475 0.00001 0.00003 -0.00000 0.00003 2.06478 R12 2.06364 0.00001 0.00005 0.00001 0.00005 2.06370 R13 2.06788 -0.00000 -0.00000 -0.00001 -0.00001 2.06787 A1 1.93717 -0.00000 0.00003 -0.00006 -0.00002 1.93715 A2 1.95360 0.00001 0.00004 0.00005 0.00009 1.95369 A3 1.93952 0.00001 0.00007 0.00007 0.00013 1.93965 A4 1.87399 -0.00001 -0.00008 -0.00002 -0.00010 1.87388 A5 1.87751 -0.00000 0.00003 0.00000 0.00003 1.87754 A6 1.87865 -0.00002 -0.00010 -0.00005 -0.00014 1.87851 A7 2.00009 0.00003 0.00012 0.00003 0.00015 2.00024 A8 1.90582 0.00022 -0.00024 0.00010 -0.00013 1.90569 A9 1.90382 -0.00024 0.00008 -0.00013 -0.00006 1.90376 A10 1.90240 -0.00001 -0.00009 0.00007 -0.00002 1.90238 A11 1.89556 0.00000 0.00004 -0.00005 -0.00001 1.89555 A12 1.85027 0.00001 0.00009 -0.00002 0.00007 1.85033 A13 2.00006 0.00003 0.00010 0.00006 0.00017 2.00023 A14 1.89570 -0.00000 0.00003 -0.00012 -0.00009 1.89561 A15 1.90240 -0.00002 -0.00007 0.00006 -0.00001 1.90239 A16 1.90382 -0.00024 0.00001 -0.00007 -0.00007 1.90376 A17 1.90571 0.00022 -0.00016 0.00008 -0.00008 1.90563 A18 1.85026 0.00001 0.00010 -0.00002 0.00007 1.85034 A19 1.93716 0.00000 0.00005 -0.00002 0.00004 1.93720 A20 1.95361 0.00001 -0.00004 0.00009 0.00005 1.95366 A21 1.93956 0.00001 0.00012 0.00002 0.00014 1.93971 A22 1.87396 -0.00001 -0.00008 -0.00003 -0.00011 1.87385 A23 1.87750 -0.00000 0.00003 -0.00001 0.00002 1.87752 A24 1.87863 -0.00002 -0.00009 -0.00006 -0.00015 1.87848 D1 3.08005 -0.00011 0.00087 -0.00009 0.00078 3.08083 D2 -1.06368 0.00006 0.00066 0.00010 0.00075 -1.06293 D3 0.95104 0.00006 0.00067 0.00006 0.00073 0.95178 D4 -1.10961 -0.00011 0.00082 -0.00012 0.00070 -1.10891 D5 1.02984 0.00006 0.00061 0.00007 0.00067 1.03051 D6 3.04457 0.00005 0.00062 0.00003 0.00065 3.04522 D7 0.99148 -0.00011 0.00076 -0.00010 0.00067 0.99215 D8 3.13093 0.00006 0.00055 0.00009 0.00064 3.13157 D9 -1.13752 0.00005 0.00057 0.00005 0.00062 -1.13691 D10 1.06814 0.00058 0.00000 0.00000 0.00000 1.06814 D11 -3.08145 0.00029 0.00010 -0.00014 -0.00004 -3.08149 D12 -1.07300 0.00029 0.00019 -0.00020 -0.00000 -1.07300 D13 -1.07316 0.00029 0.00029 -0.00021 0.00009 -1.07307 D14 1.06043 -0.00000 0.00039 -0.00034 0.00005 1.06048 D15 3.06889 -0.00000 0.00049 -0.00040 0.00008 3.06897 D16 -3.08155 0.00029 0.00022 -0.00019 0.00002 -3.08152 D17 -0.94795 -0.00001 0.00032 -0.00033 -0.00001 -0.94797 D18 1.06050 -0.00001 0.00041 -0.00039 0.00002 1.06053 D19 3.08033 -0.00011 0.00093 0.00000 0.00094 3.08127 D20 -1.10936 -0.00011 0.00084 0.00001 0.00085 -1.10851 D21 0.99175 -0.00011 0.00078 0.00001 0.00079 0.99254 D22 0.95116 0.00006 0.00082 0.00016 0.00098 0.95214 D23 3.04465 0.00006 0.00073 0.00017 0.00090 3.04555 D24 -1.13743 0.00005 0.00067 0.00017 0.00084 -1.13659 D25 -1.06351 0.00006 0.00079 0.00019 0.00098 -1.06253 D26 1.02999 0.00006 0.00070 0.00019 0.00089 1.03089 D27 3.13110 0.00005 0.00064 0.00019 0.00083 3.13193 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-3.353612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.092 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0965 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0965 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.092 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9916 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9332 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1264 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3714 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5732 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.639 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5965 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.1956 -DE/DX = 0.0002 ! ! A9 A(1,2,14) 109.0809 -DE/DX = -0.0002 ! ! A10 A(3,2,13) 108.9995 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6074 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0124 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.5953 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6155 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9997 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0809 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 109.1889 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 106.0123 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9912 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9339 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1287 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3702 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5728 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6378 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 176.4739 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) -60.9446 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 54.4908 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -63.5761 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 59.0054 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 174.4408 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 56.8077 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) 179.3892 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -65.1754 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 61.1999 -DE/DX = 0.0006 ! ! D11 D(1,2,3,11) -176.5543 -DE/DX = 0.0003 ! ! D12 D(1,2,3,12) -61.4781 -DE/DX = 0.0003 ! ! D13 D(13,2,3,4) -61.4877 -DE/DX = 0.0003 ! ! D14 D(13,2,3,11) 60.7582 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 175.8344 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -176.5596 -DE/DX = 0.0003 ! ! D17 D(14,2,3,11) -54.3137 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 60.7624 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 176.49 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -63.5614 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 56.823 -DE/DX = -0.0001 ! ! D22 D(11,3,4,5) 54.4972 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 174.4458 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -65.1698 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -60.9344 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 59.0142 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) 179.3986 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00908405 RMS(Int)= 0.00637507 Iteration 2 RMS(Cart)= 0.00004423 RMS(Int)= 0.00637499 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637499 Iteration 1 RMS(Cart)= 0.00598083 RMS(Int)= 0.00419974 Iteration 2 RMS(Cart)= 0.00393868 RMS(Int)= 0.00464787 Iteration 3 RMS(Cart)= 0.00259417 RMS(Int)= 0.00534297 Iteration 4 RMS(Cart)= 0.00170882 RMS(Int)= 0.00591636 Iteration 5 RMS(Cart)= 0.00112572 RMS(Int)= 0.00633033 Iteration 6 RMS(Cart)= 0.00074163 RMS(Int)= 0.00661571 Iteration 7 RMS(Cart)= 0.00048861 RMS(Int)= 0.00680850 Iteration 8 RMS(Cart)= 0.00032192 RMS(Int)= 0.00693741 Iteration 9 RMS(Cart)= 0.00021210 RMS(Int)= 0.00702312 Iteration 10 RMS(Cart)= 0.00013975 RMS(Int)= 0.00707991 Iteration 11 RMS(Cart)= 0.00009208 RMS(Int)= 0.00711746 Iteration 12 RMS(Cart)= 0.00006067 RMS(Int)= 0.00714227 Iteration 13 RMS(Cart)= 0.00003997 RMS(Int)= 0.00715863 Iteration 14 RMS(Cart)= 0.00002634 RMS(Int)= 0.00716943 Iteration 15 RMS(Cart)= 0.00001735 RMS(Int)= 0.00717655 Iteration 16 RMS(Cart)= 0.00001143 RMS(Int)= 0.00718124 Iteration 17 RMS(Cart)= 0.00000753 RMS(Int)= 0.00718433 Iteration 18 RMS(Cart)= 0.00000496 RMS(Int)= 0.00718637 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.00718771 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00718859 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00718918 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205290 -0.331049 0.011656 2 6 0 0.079313 0.210955 1.414635 3 6 0 1.434149 -0.210911 1.999758 4 6 0 2.650631 0.331034 1.244973 5 1 0 3.579353 0.056968 1.751153 6 1 0 2.706614 -0.060166 0.226884 7 1 0 2.619977 1.422924 1.179232 8 1 0 -1.210684 -0.057321 -0.317156 9 1 0 0.497199 0.060393 -0.727243 10 1 0 -0.136051 -1.422913 -0.011073 11 1 0 1.496913 0.148495 3.032092 12 1 0 1.471811 -1.305243 2.057395 13 1 0 0.011546 1.305282 1.426747 14 1 0 -0.715186 -0.148448 2.076781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530724 0.000000 3 C 2.579680 1.534902 0.000000 4 C 3.180520 2.579706 1.530762 0.000000 5 H 4.183292 3.519551 2.176112 1.092637 0.000000 6 H 2.932385 2.896027 2.187458 1.092098 1.760338 7 H 3.524456 2.824758 2.179190 1.094297 1.764464 8 H 1.092640 2.176043 3.519492 4.183398 5.218757 9 H 1.092103 2.187450 2.896207 2.932601 3.955013 10 H 1.094293 2.179117 2.824521 3.524142 4.370323 11 H 3.500071 2.151665 1.094909 2.134989 2.446577 12 H 2.819001 2.156629 1.096496 2.174178 2.528071 13 H 2.174185 1.096489 2.156614 2.819037 3.793781 14 H 2.134966 1.094914 2.151622 3.500075 4.311762 6 7 8 9 10 6 H 0.000000 7 H 1.764661 0.000000 8 H 3.954897 4.370842 0.000000 9 H 2.409648 3.161854 1.760367 0.000000 10 H 3.161400 4.136581 1.764473 1.764681 0.000000 11 H 3.062043 2.513669 4.311717 3.890988 3.794305 12 H 2.534902 3.087451 3.793623 3.251005 2.622523 13 H 3.250771 2.622788 2.528187 2.534814 3.087419 14 H 3.890839 3.794484 2.446376 3.062032 2.513721 11 12 13 14 11 H 0.000000 12 H 1.750434 0.000000 13 H 2.474188 3.056948 0.000000 14 H 2.427792 2.474167 1.750432 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3572936 4.6889105 4.0095106 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1047160894 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.01D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001838 -0.002647 -0.004239 Rot= 1.000000 0.000202 0.000001 -0.000468 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507474551 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063008 0.001832140 -0.000960769 2 6 -0.001154359 -0.002221071 0.001341138 3 6 -0.000187865 0.002221666 0.001759658 4 6 -0.000030979 -0.001832258 -0.001425372 5 1 0.000014893 -0.000046313 -0.000058590 6 1 0.000263817 0.000158662 -0.000365817 7 1 -0.000352661 -0.000221780 0.000226848 8 1 0.000035726 0.000045032 -0.000057868 9 1 0.000090556 -0.000161447 -0.000440219 10 1 0.000080261 0.000221972 0.000410198 11 1 -0.001567236 -0.000824432 0.000775196 12 1 0.001553492 0.000422006 -0.001030910 13 1 -0.000316565 -0.000421293 -0.001841854 14 1 0.000507911 0.000827116 0.001668361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221666 RMS 0.001007546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946653 RMS 0.000687062 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00262 0.00379 0.01467 0.03654 0.04285 Eigenvalues --- 0.04799 0.05403 0.05419 0.05437 0.05593 Eigenvalues --- 0.07302 0.08795 0.11006 0.12578 0.13447 Eigenvalues --- 0.14934 0.15997 0.16025 0.16357 0.16693 Eigenvalues --- 0.22474 0.23047 0.28040 0.30125 0.32284 Eigenvalues --- 0.33025 0.34012 0.34120 0.34258 0.34362 Eigenvalues --- 0.34389 0.34503 0.34611 0.35061 0.35423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55070211D-04 EMin= 2.62328679D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01688087 RMS(Int)= 0.00019326 Iteration 2 RMS(Cart)= 0.00020708 RMS(Int)= 0.00005028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005028 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89265 0.00003 0.00000 -0.00038 -0.00038 2.89226 R2 2.06479 -0.00000 0.00000 0.00003 0.00003 2.06482 R3 2.06377 0.00030 0.00000 0.00033 0.00033 2.06410 R4 2.06791 -0.00023 0.00000 -0.00029 -0.00029 2.06763 R5 2.90054 -0.00028 0.00000 -0.00082 -0.00082 2.89972 R6 2.07206 -0.00042 0.00000 0.00003 0.00003 2.07209 R7 2.06909 0.00037 0.00000 0.00024 0.00024 2.06932 R8 2.89272 0.00003 0.00000 -0.00012 -0.00012 2.89260 R9 2.06908 0.00037 0.00000 0.00026 0.00026 2.06934 R10 2.07208 -0.00042 0.00000 0.00001 0.00001 2.07208 R11 2.06478 -0.00000 0.00000 0.00006 0.00006 2.06484 R12 2.06377 0.00030 0.00000 0.00035 0.00035 2.06411 R13 2.06792 -0.00023 0.00000 -0.00034 -0.00034 2.06758 A1 1.93713 0.00007 0.00000 0.00070 0.00070 1.93783 A2 1.95369 0.00063 0.00000 0.00082 0.00082 1.95452 A3 1.93968 -0.00073 0.00000 -0.00108 -0.00108 1.93860 A4 1.87390 -0.00022 0.00000 -0.00047 -0.00047 1.87343 A5 1.87752 0.00024 0.00000 0.00038 0.00038 1.87790 A6 1.87851 0.00001 0.00000 -0.00038 -0.00038 1.87813 A7 2.00005 -0.00066 0.00000 -0.00151 -0.00160 1.99845 A8 1.93052 -0.00156 0.00000 -0.02063 -0.02061 1.90992 A9 1.87878 0.00195 0.00000 0.02124 0.02127 1.90005 A10 1.90144 0.00126 0.00000 0.00239 0.00226 1.90370 A11 1.89626 -0.00082 0.00000 -0.00083 -0.00091 1.89534 A12 1.85050 -0.00013 0.00000 -0.00003 0.00010 1.85060 A13 2.00005 -0.00065 0.00000 -0.00135 -0.00144 1.99860 A14 1.89632 -0.00083 0.00000 -0.00120 -0.00129 1.89503 A15 1.90145 0.00126 0.00000 0.00235 0.00222 1.90367 A16 1.87877 0.00194 0.00000 0.02153 0.02156 1.90033 A17 1.93046 -0.00156 0.00000 -0.02067 -0.02065 1.90981 A18 1.85050 -0.00013 0.00000 -0.00002 0.00010 1.85060 A19 1.93718 0.00007 0.00000 0.00094 0.00094 1.93813 A20 1.95366 0.00063 0.00000 0.00096 0.00096 1.95462 A21 1.93973 -0.00073 0.00000 -0.00128 -0.00128 1.93845 A22 1.87386 -0.00022 0.00000 -0.00054 -0.00054 1.87332 A23 1.87750 0.00024 0.00000 0.00034 0.00034 1.87784 A24 1.87848 0.00001 0.00000 -0.00045 -0.00045 1.87803 D1 3.06891 -0.00008 0.00000 0.01955 0.01954 3.08845 D2 -1.05679 -0.00013 0.00000 0.00511 0.00518 -1.05161 D3 0.95756 -0.00001 0.00000 0.00618 0.00612 0.96368 D4 -1.12083 0.00012 0.00000 0.02000 0.01998 -1.10085 D5 1.03665 0.00006 0.00000 0.00555 0.00563 1.04228 D6 3.05100 0.00019 0.00000 0.00663 0.00657 3.05757 D7 0.98025 0.00006 0.00000 0.01932 0.01931 0.99956 D8 3.13773 0.00000 0.00000 0.00488 0.00495 -3.14050 D9 -1.13110 0.00012 0.00000 0.00595 0.00589 -1.12521 D10 1.13097 -0.00191 0.00000 0.00000 0.00000 1.13097 D11 -3.05048 -0.00044 0.00000 0.02585 0.02584 -3.02464 D12 -1.04191 -0.00037 0.00000 0.02643 0.02644 -1.01546 D13 -1.04198 -0.00037 0.00000 0.02645 0.02647 -1.01552 D14 1.05975 0.00109 0.00000 0.05230 0.05230 1.11206 D15 3.06832 0.00117 0.00000 0.05288 0.05291 3.12123 D16 -3.05051 -0.00044 0.00000 0.02565 0.02564 -3.02487 D17 -0.94877 0.00102 0.00000 0.05150 0.05147 -0.89730 D18 1.05980 0.00109 0.00000 0.05208 0.05208 1.11188 D19 3.06935 -0.00007 0.00000 0.02010 0.02008 3.08943 D20 -1.12042 0.00012 0.00000 0.02070 0.02069 -1.09973 D21 0.98064 0.00006 0.00000 0.01989 0.01988 1.00052 D22 0.95792 -0.00001 0.00000 0.00689 0.00683 0.96475 D23 3.05134 0.00019 0.00000 0.00750 0.00743 3.05878 D24 -1.13079 0.00013 0.00000 0.00669 0.00663 -1.12416 D25 -1.05639 -0.00013 0.00000 0.00568 0.00575 -1.05064 D26 1.03703 0.00006 0.00000 0.00628 0.00636 1.04339 D27 3.13808 0.00000 0.00000 0.00547 0.00555 -3.13955 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.047242 0.001800 NO RMS Displacement 0.016905 0.001200 NO Predicted change in Energy=-1.806803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203211 -0.336436 0.014815 2 6 0 0.077856 0.208923 1.416984 3 6 0 1.433364 -0.208797 2.002391 4 6 0 2.647088 0.336309 1.245574 5 1 0 3.578686 0.049195 1.739145 6 1 0 2.692594 -0.039139 0.220855 7 1 0 2.621849 1.429046 1.196786 8 1 0 -1.201617 -0.050078 -0.324422 9 1 0 0.510983 0.039778 -0.721021 10 1 0 -0.149478 -1.429151 -0.000382 11 1 0 1.483238 0.129434 3.042697 12 1 0 1.486682 -1.303453 2.036981 13 1 0 0.016142 1.303582 1.401748 14 1 0 -0.713882 -0.129215 2.093684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530521 0.000000 3 C 2.577814 1.534468 0.000000 4 C 3.176720 2.578092 1.530699 0.000000 5 H 4.174299 3.519248 2.176756 1.092668 0.000000 6 H 2.918308 2.886021 2.188222 1.092283 1.760161 7 H 3.534819 2.830033 2.178079 1.094117 1.764562 8 H 1.092656 2.176379 3.518860 4.174531 5.207635 9 H 1.092275 2.187984 2.886095 2.918624 3.932341 10 H 1.094141 2.178048 2.829443 3.534124 4.371575 11 H 3.497029 2.150432 1.095046 2.151046 2.469127 12 H 2.807137 2.157886 1.096499 2.159094 2.508952 13 H 2.159018 1.096503 2.157911 2.807469 3.791971 14 H 2.150680 1.095039 2.150658 3.497445 4.310878 6 7 8 9 10 6 H 0.000000 7 H 1.764374 0.000000 8 H 3.932217 4.372731 0.000000 9 H 2.377558 3.172350 1.760217 0.000000 10 H 3.171507 4.157254 1.764608 1.764450 0.000000 11 H 3.074696 2.528402 4.310239 3.888302 3.788836 12 H 2.520125 3.075888 3.791323 3.219135 2.616040 13 H 3.218821 2.616765 2.508983 2.519567 3.075911 14 H 3.888404 3.789421 2.468073 3.074316 2.528536 11 12 13 14 11 H 0.000000 12 H 1.750612 0.000000 13 H 2.494736 3.059844 0.000000 14 H 2.407252 2.494901 1.750606 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3390581 4.6995270 4.0165664 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1532843755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.94D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001030 -0.004082 0.002433 Rot= 1.000000 0.000321 -0.000001 -0.000711 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507660336 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038938 -0.000029562 -0.000141954 2 6 -0.000093595 0.000108858 0.000044664 3 6 0.000039965 -0.000110870 0.000125574 4 6 0.000069804 0.000038770 -0.000033793 5 1 -0.000012095 0.000009975 0.000008372 6 1 -0.000052927 -0.000016098 0.000011805 7 1 -0.000019976 0.000015729 0.000033441 8 1 -0.000000704 -0.000018607 -0.000021488 9 1 0.000031430 0.000002592 0.000026013 10 1 -0.000008256 0.000004163 0.000045204 11 1 0.000017127 -0.000075624 0.000000374 12 1 0.000036495 0.000097884 -0.000056804 13 1 0.000014153 -0.000102460 -0.000071245 14 1 0.000017517 0.000075249 0.000029836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141954 RMS 0.000056694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125273 RMS 0.000043239 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 19 out of 101 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= -1.86D-04 DEPred=-1.81D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.3113D-01 4.0521D-01 Trust test= 1.03D+00 RLast= 1.35D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00379 0.01419 0.03661 0.04276 Eigenvalues --- 0.04793 0.05391 0.05416 0.05442 0.05591 Eigenvalues --- 0.07309 0.08785 0.11059 0.12565 0.13472 Eigenvalues --- 0.14913 0.15997 0.16028 0.16405 0.16700 Eigenvalues --- 0.22424 0.22981 0.28033 0.30124 0.32293 Eigenvalues --- 0.33007 0.33996 0.34120 0.34257 0.34365 Eigenvalues --- 0.34389 0.34503 0.34616 0.35057 0.35407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.38667872D-07 EMin= 2.62429756D-03 Quartic linear search produced a step of 0.04890. Iteration 1 RMS(Cart)= 0.00176235 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89226 0.00010 -0.00002 0.00038 0.00036 2.89263 R2 2.06482 0.00000 0.00000 -0.00001 -0.00001 2.06481 R3 2.06410 0.00000 0.00002 -0.00006 -0.00005 2.06405 R4 2.06763 -0.00001 -0.00001 0.00001 -0.00000 2.06762 R5 2.89972 0.00012 -0.00004 0.00051 0.00047 2.90019 R6 2.07209 -0.00010 0.00000 -0.00023 -0.00023 2.07186 R7 2.06932 -0.00002 0.00001 -0.00013 -0.00012 2.06921 R8 2.89260 -0.00000 -0.00001 0.00007 0.00006 2.89266 R9 2.06934 -0.00002 0.00001 -0.00015 -0.00014 2.06920 R10 2.07208 -0.00010 0.00000 -0.00021 -0.00021 2.07188 R11 2.06484 -0.00001 0.00000 -0.00005 -0.00005 2.06480 R12 2.06411 -0.00001 0.00002 -0.00009 -0.00008 2.06404 R13 2.06758 0.00001 -0.00002 0.00007 0.00006 2.06764 A1 1.93783 0.00005 0.00003 0.00029 0.00032 1.93816 A2 1.95452 -0.00004 0.00004 -0.00043 -0.00039 1.95412 A3 1.93860 -0.00006 -0.00005 -0.00029 -0.00035 1.93825 A4 1.87343 0.00001 -0.00002 0.00031 0.00029 1.87372 A5 1.87790 0.00000 0.00002 -0.00003 -0.00001 1.87788 A6 1.87813 0.00004 -0.00002 0.00019 0.00017 1.87830 A7 1.99845 -0.00008 -0.00008 -0.00024 -0.00032 1.99813 A8 1.90992 0.00000 -0.00101 -0.00005 -0.00106 1.90886 A9 1.90005 0.00004 0.00104 0.00011 0.00115 1.90120 A10 1.90370 0.00003 0.00011 -0.00040 -0.00030 1.90340 A11 1.89534 0.00002 -0.00004 0.00061 0.00056 1.89590 A12 1.85060 -0.00002 0.00000 -0.00000 0.00001 1.85061 A13 1.99860 -0.00013 -0.00007 -0.00043 -0.00051 1.99810 A14 1.89503 0.00008 -0.00006 0.00103 0.00096 1.89599 A15 1.90367 0.00004 0.00011 -0.00035 -0.00025 1.90342 A16 1.90033 0.00001 0.00105 -0.00027 0.00078 1.90111 A17 1.90981 0.00003 -0.00101 0.00006 -0.00095 1.90886 A18 1.85060 -0.00002 0.00000 0.00001 0.00002 1.85063 A19 1.93813 0.00001 0.00005 0.00001 0.00006 1.93818 A20 1.95462 -0.00007 0.00005 -0.00061 -0.00057 1.95406 A21 1.93845 -0.00004 -0.00006 -0.00006 -0.00013 1.93832 A22 1.87332 0.00004 -0.00003 0.00038 0.00036 1.87368 A23 1.87784 0.00001 0.00002 0.00004 0.00006 1.87790 A24 1.87803 0.00005 -0.00002 0.00029 0.00026 1.87829 D1 3.08845 0.00000 0.00096 0.00165 0.00260 3.09105 D2 -1.05161 -0.00001 0.00025 0.00092 0.00117 -1.05043 D3 0.96368 -0.00000 0.00030 0.00094 0.00124 0.96492 D4 -1.10085 0.00003 0.00098 0.00195 0.00292 -1.09792 D5 1.04228 0.00001 0.00028 0.00121 0.00149 1.04378 D6 3.05757 0.00002 0.00032 0.00124 0.00156 3.05913 D7 0.99956 0.00001 0.00094 0.00169 0.00264 1.00220 D8 -3.14050 -0.00000 0.00024 0.00096 0.00121 -3.13929 D9 -1.12521 0.00000 0.00029 0.00099 0.00127 -1.12394 D10 1.13097 0.00002 0.00000 0.00000 0.00000 1.13097 D11 -3.02464 0.00001 0.00126 0.00012 0.00138 -3.02326 D12 -1.01546 0.00004 0.00129 0.00050 0.00180 -1.01367 D13 -1.01552 0.00005 0.00129 0.00054 0.00184 -1.01368 D14 1.11206 0.00004 0.00256 0.00066 0.00322 1.11528 D15 3.12123 0.00007 0.00259 0.00104 0.00363 3.12487 D16 -3.02487 0.00004 0.00125 0.00043 0.00168 -3.02319 D17 -0.89730 0.00003 0.00252 0.00055 0.00306 -0.89423 D18 1.11188 0.00006 0.00255 0.00093 0.00348 1.11536 D19 3.08943 0.00002 0.00098 0.00122 0.00220 3.09164 D20 -1.09973 0.00003 0.00101 0.00130 0.00231 -1.09742 D21 1.00052 0.00002 0.00097 0.00121 0.00218 1.00270 D22 0.96475 -0.00001 0.00033 0.00039 0.00073 0.96548 D23 3.05878 0.00000 0.00036 0.00047 0.00084 3.05961 D24 -1.12416 -0.00001 0.00032 0.00038 0.00070 -1.12346 D25 -1.05064 -0.00000 0.00028 0.00050 0.00079 -1.04985 D26 1.04339 0.00001 0.00031 0.00058 0.00090 1.04428 D27 -3.13955 -0.00000 0.00027 0.00048 0.00076 -3.13879 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004807 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-8.241867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202900 -0.337012 0.014936 2 6 0 0.077605 0.208752 1.417270 3 6 0 1.433406 -0.208719 2.002825 4 6 0 2.646585 0.336999 1.245507 5 1 0 3.578605 0.048541 1.737442 6 1 0 2.690097 -0.036940 0.220193 7 1 0 2.621786 1.429861 1.198667 8 1 0 -1.200248 -0.049015 -0.326004 9 1 0 0.513328 0.037234 -0.719887 10 1 0 -0.151326 -1.429844 0.000889 11 1 0 1.483565 0.127880 3.043571 12 1 0 1.487442 -1.303285 2.035632 13 1 0 0.016712 1.303312 1.400384 14 1 0 -0.714363 -0.127766 2.094410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530713 0.000000 3 C 2.577917 1.534716 0.000000 4 C 3.176187 2.577908 1.530732 0.000000 5 H 4.173184 3.519259 2.176808 1.092643 0.000000 6 H 2.915751 2.884177 2.187820 1.092242 1.760340 7 H 3.535804 2.830504 2.178041 1.094147 1.764604 8 H 1.092651 2.176777 3.519245 4.173342 5.206224 9 H 1.092249 2.187857 2.884475 2.916063 3.928679 10 H 1.094138 2.177968 2.830242 3.535408 4.371913 11 H 3.497558 2.151306 1.094973 2.151599 2.470114 12 H 2.806092 2.157839 1.096389 2.158342 2.507850 13 H 2.158323 1.096382 2.157822 2.806061 3.791456 14 H 2.151648 1.094977 2.151244 3.497515 4.311390 6 7 8 9 10 6 H 0.000000 7 H 1.764535 0.000000 8 H 3.928519 4.372601 0.000000 9 H 2.372252 3.172674 1.760376 0.000000 10 H 3.172059 4.159655 1.764592 1.764539 0.000000 11 H 3.074792 2.528709 4.311401 3.887569 3.789100 12 H 2.519092 3.075277 3.791332 3.215397 2.615676 13 H 3.214982 2.615934 2.508026 2.518954 3.075218 14 H 3.887324 3.789254 2.469958 3.074853 2.528883 11 12 13 14 11 H 0.000000 12 H 1.750482 0.000000 13 H 2.496670 3.059564 0.000000 14 H 2.407726 2.496647 1.750465 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3351216 4.7006429 4.0172522 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1551002347 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.95D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000103 -0.000422 0.000208 Rot= 1.000000 0.000023 0.000002 -0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507661212 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047033 -0.000129219 0.000036585 2 6 0.000067744 0.000220492 -0.000038141 3 6 -0.000024182 -0.000210838 -0.000071939 4 6 0.000009005 0.000122108 0.000057733 5 1 0.000001915 0.000004091 0.000000096 6 1 -0.000001111 -0.000002882 0.000004128 7 1 -0.000001776 -0.000002611 0.000008288 8 1 0.000005279 -0.000002490 -0.000004857 9 1 0.000003490 0.000002765 0.000008543 10 1 -0.000003148 -0.000002117 0.000003478 11 1 -0.000000678 -0.000004787 -0.000001779 12 1 -0.000005496 0.000010418 0.000003375 13 1 0.000000379 -0.000007750 0.000006082 14 1 -0.000004388 0.000002820 -0.000011592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220492 RMS 0.000058591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120903 RMS 0.000027185 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.76D-07 DEPred=-8.24D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.07D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00257 0.00378 0.01439 0.03663 0.04270 Eigenvalues --- 0.04794 0.05387 0.05420 0.05452 0.05594 Eigenvalues --- 0.07306 0.08798 0.11103 0.12606 0.13389 Eigenvalues --- 0.14906 0.15990 0.16064 0.16141 0.16717 Eigenvalues --- 0.22071 0.22470 0.27947 0.30192 0.32398 Eigenvalues --- 0.33019 0.33904 0.34120 0.34259 0.34368 Eigenvalues --- 0.34390 0.34509 0.34616 0.35056 0.35379 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.98032837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10196 -0.10196 Iteration 1 RMS(Cart)= 0.00028804 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89263 0.00001 0.00004 0.00000 0.00004 2.89267 R2 2.06481 -0.00000 -0.00000 -0.00001 -0.00001 2.06480 R3 2.06405 -0.00000 -0.00000 -0.00002 -0.00002 2.06403 R4 2.06762 0.00000 -0.00000 -0.00000 -0.00000 2.06762 R5 2.90019 0.00001 0.00005 0.00001 0.00006 2.90025 R6 2.07186 -0.00001 -0.00002 -0.00000 -0.00003 2.07183 R7 2.06921 -0.00000 -0.00001 -0.00000 -0.00002 2.06919 R8 2.89266 0.00002 0.00001 0.00007 0.00008 2.89274 R9 2.06920 -0.00000 -0.00001 -0.00000 -0.00002 2.06918 R10 2.07188 -0.00001 -0.00002 -0.00001 -0.00003 2.07184 R11 2.06480 0.00000 -0.00000 0.00000 -0.00000 2.06480 R12 2.06404 -0.00000 -0.00001 -0.00000 -0.00001 2.06403 R13 2.06764 -0.00000 0.00001 -0.00002 -0.00001 2.06763 A1 1.93816 0.00001 0.00003 -0.00000 0.00003 1.93818 A2 1.95412 -0.00001 -0.00004 -0.00004 -0.00008 1.95404 A3 1.93825 -0.00000 -0.00004 0.00001 -0.00003 1.93822 A4 1.87372 0.00000 0.00003 -0.00002 0.00001 1.87373 A5 1.87788 -0.00000 -0.00000 0.00000 -0.00000 1.87788 A6 1.87830 0.00001 0.00002 0.00006 0.00008 1.87838 A7 1.99813 -0.00003 -0.00003 -0.00012 -0.00015 1.99797 A8 1.90886 0.00007 -0.00011 0.00017 0.00007 1.90893 A9 1.90120 -0.00005 0.00012 -0.00013 -0.00001 1.90118 A10 1.90340 0.00000 -0.00003 0.00001 -0.00002 1.90339 A11 1.89590 0.00002 0.00006 0.00007 0.00013 1.89603 A12 1.85061 -0.00001 0.00000 -0.00001 -0.00001 1.85060 A13 1.99810 -0.00003 -0.00005 -0.00006 -0.00011 1.99799 A14 1.89599 0.00001 0.00010 0.00000 0.00010 1.89609 A15 1.90342 0.00000 -0.00003 -0.00001 -0.00003 1.90339 A16 1.90111 -0.00004 0.00008 -0.00003 0.00005 1.90117 A17 1.90886 0.00006 -0.00010 0.00011 0.00001 1.90887 A18 1.85063 -0.00001 0.00000 -0.00002 -0.00002 1.85061 A19 1.93818 0.00001 0.00001 0.00005 0.00005 1.93823 A20 1.95406 -0.00001 -0.00006 0.00003 -0.00003 1.95403 A21 1.93832 -0.00001 -0.00001 -0.00005 -0.00006 1.93826 A22 1.87368 -0.00000 0.00004 -0.00003 0.00000 1.87368 A23 1.87790 -0.00000 0.00001 -0.00003 -0.00002 1.87788 A24 1.87829 0.00001 0.00003 0.00003 0.00006 1.87835 D1 3.09105 -0.00002 0.00027 0.00021 0.00047 3.09152 D2 -1.05043 0.00001 0.00012 0.00027 0.00039 -1.05004 D3 0.96492 0.00001 0.00013 0.00029 0.00041 0.96533 D4 -1.09792 -0.00002 0.00030 0.00015 0.00045 -1.09747 D5 1.04378 0.00001 0.00015 0.00022 0.00038 1.04415 D6 3.05913 0.00001 0.00016 0.00024 0.00040 3.05953 D7 1.00220 -0.00002 0.00027 0.00020 0.00047 1.00267 D8 -3.13929 0.00001 0.00012 0.00027 0.00040 -3.13889 D9 -1.12394 0.00001 0.00013 0.00029 0.00042 -1.12352 D10 1.13097 0.00012 0.00000 0.00000 0.00000 1.13097 D11 -3.02326 0.00006 0.00014 -0.00007 0.00007 -3.02319 D12 -1.01367 0.00006 0.00018 -0.00010 0.00008 -1.01358 D13 -1.01368 0.00006 0.00019 -0.00016 0.00003 -1.01365 D14 1.11528 -0.00000 0.00033 -0.00023 0.00010 1.11538 D15 3.12487 0.00000 0.00037 -0.00026 0.00011 3.12498 D16 -3.02319 0.00005 0.00017 -0.00019 -0.00002 -3.02321 D17 -0.89423 -0.00000 0.00031 -0.00026 0.00005 -0.89419 D18 1.11536 -0.00000 0.00035 -0.00029 0.00006 1.11542 D19 3.09164 -0.00002 0.00022 0.00006 0.00029 3.09192 D20 -1.09742 -0.00002 0.00024 0.00007 0.00031 -1.09711 D21 1.00270 -0.00002 0.00022 0.00010 0.00032 1.00302 D22 0.96548 0.00001 0.00007 0.00012 0.00019 0.96567 D23 3.05961 0.00001 0.00009 0.00013 0.00021 3.05983 D24 -1.12346 0.00001 0.00007 0.00016 0.00023 -1.12324 D25 -1.04985 0.00001 0.00008 0.00010 0.00018 -1.04967 D26 1.04428 0.00001 0.00009 0.00011 0.00020 1.04448 D27 -3.13879 0.00001 0.00008 0.00014 0.00021 -3.13858 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.521206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0922 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.0481 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9631 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0536 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3561 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5947 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4841 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.3697 -DE/DX = 0.0001 ! ! A9 A(1,2,14) 108.9307 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.0569 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6272 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0319 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4824 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6322 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.0579 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.9258 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3694 -DE/DX = 0.0001 ! ! A18 A(11,3,12) 106.0332 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0497 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9591 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0576 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3539 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5957 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6183 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.1041 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -60.1855 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 55.2858 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -62.9064 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 59.804 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 175.2753 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 57.4215 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -179.8681 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -64.3968 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.7999 -DE/DX = 0.0001 ! ! D11 D(1,2,3,11) -173.2199 -DE/DX = 0.0001 ! ! D12 D(1,2,3,12) -58.0789 -DE/DX = 0.0001 ! ! D13 D(13,2,3,4) -58.0797 -DE/DX = 0.0001 ! ! D14 D(13,2,3,11) 63.9006 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 179.0416 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -173.2161 -DE/DX = 0.0001 ! ! D17 D(14,2,3,11) -51.2358 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 63.9052 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.1377 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -62.8773 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 57.4502 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 55.3178 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 175.3029 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -64.3697 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -60.1521 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 59.833 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -179.8396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00912978 RMS(Int)= 0.00637473 Iteration 2 RMS(Cart)= 0.00004474 RMS(Int)= 0.00637465 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637465 Iteration 1 RMS(Cart)= 0.00600943 RMS(Int)= 0.00419916 Iteration 2 RMS(Cart)= 0.00395672 RMS(Int)= 0.00464728 Iteration 3 RMS(Cart)= 0.00260566 RMS(Int)= 0.00534227 Iteration 4 RMS(Cart)= 0.00171617 RMS(Int)= 0.00591550 Iteration 5 RMS(Cart)= 0.00113044 RMS(Int)= 0.00632932 Iteration 6 RMS(Cart)= 0.00074467 RMS(Int)= 0.00661457 Iteration 7 RMS(Cart)= 0.00049057 RMS(Int)= 0.00680726 Iteration 8 RMS(Cart)= 0.00032318 RMS(Int)= 0.00693609 Iteration 9 RMS(Cart)= 0.00021292 RMS(Int)= 0.00702174 Iteration 10 RMS(Cart)= 0.00014027 RMS(Int)= 0.00707849 Iteration 11 RMS(Cart)= 0.00009242 RMS(Int)= 0.00711601 Iteration 12 RMS(Cart)= 0.00006089 RMS(Int)= 0.00714079 Iteration 13 RMS(Cart)= 0.00004011 RMS(Int)= 0.00715715 Iteration 14 RMS(Cart)= 0.00002643 RMS(Int)= 0.00716793 Iteration 15 RMS(Cart)= 0.00001741 RMS(Int)= 0.00717504 Iteration 16 RMS(Cart)= 0.00001147 RMS(Int)= 0.00717972 Iteration 17 RMS(Cart)= 0.00000756 RMS(Int)= 0.00718281 Iteration 18 RMS(Cart)= 0.00000498 RMS(Int)= 0.00718485 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00718619 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00718707 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00718765 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219447 -0.349954 0.016009 2 6 0 0.086851 0.219381 1.403566 3 6 0 1.437039 -0.219337 1.986669 4 6 0 2.657175 0.349939 1.258256 5 1 0 3.584274 0.053780 1.754900 6 1 0 2.715376 0.001136 0.224810 7 1 0 2.627804 1.443518 1.237598 8 1 0 -1.216786 -0.054108 -0.318169 9 1 0 0.492736 -0.000921 -0.735014 10 1 0 -0.183933 -1.443520 0.023244 11 1 0 1.492550 0.110576 3.029276 12 1 0 1.475495 -1.314730 2.013009 13 1 0 0.041307 1.314768 1.393640 14 1 0 -0.710148 -0.110530 2.078039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530776 0.000000 3 C 2.577694 1.534761 0.000000 4 C 3.210605 2.577737 1.530814 0.000000 5 H 4.201791 3.518925 2.176908 1.092647 0.000000 6 H 2.963116 2.888987 2.187898 1.092273 1.760378 7 H 3.579897 2.825332 2.178099 1.094168 1.764599 8 H 1.092650 2.176841 3.518859 4.201898 5.230625 9 H 1.092275 2.187876 2.889112 2.963279 3.969921 10 H 1.094166 2.178038 2.825104 3.579615 4.409073 11 H 3.496112 2.151920 1.094967 2.133110 2.450014 12 H 2.791349 2.157139 1.096384 2.176498 2.527131 13 H 2.176502 1.096379 2.157134 2.791414 3.777991 14 H 2.133092 1.094971 2.151883 3.496133 4.309696 6 7 8 9 10 6 H 0.000000 7 H 1.764617 0.000000 8 H 3.969859 4.409554 0.000000 9 H 2.421032 3.245938 1.760414 0.000000 10 H 3.245559 4.208979 1.764600 1.764632 0.000000 11 H 3.061422 2.505124 4.309642 3.896400 3.776511 12 H 2.542924 3.088205 3.777822 3.200553 2.594119 13 H 3.200381 2.594396 2.527234 2.542832 3.088183 14 H 3.896299 3.776683 2.449833 3.061407 2.505184 11 12 13 14 11 H 0.000000 12 H 1.750596 0.000000 13 H 2.496295 3.058558 0.000000 14 H 2.409485 2.496270 1.750590 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5465090 4.6242935 3.9982844 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0248124564 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001916 -0.002439 -0.004449 Rot= 1.000000 0.000187 -0.000002 -0.000431 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507453322 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001295681 0.002190966 -0.001244689 2 6 -0.001538543 -0.002915801 0.001569088 3 6 -0.000085202 0.002916372 0.002196121 4 6 0.000014415 -0.002191996 -0.001792224 5 1 0.000019466 -0.000043481 -0.000055753 6 1 0.000257332 0.000164903 -0.000363794 7 1 -0.000346763 -0.000235125 0.000219015 8 1 0.000030910 0.000042718 -0.000060025 9 1 0.000091567 -0.000167166 -0.000431240 10 1 0.000080141 0.000234986 0.000399902 11 1 -0.001563921 -0.000865236 0.000745621 12 1 0.001567391 0.000461893 -0.000999152 13 1 -0.000350041 -0.000459789 -0.001829096 14 1 0.000527566 0.000866757 0.001646226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916372 RMS 0.001179738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378323 RMS 0.000748159 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00378 0.01439 0.03661 0.04278 Eigenvalues --- 0.04805 0.05387 0.05420 0.05450 0.05594 Eigenvalues --- 0.07300 0.08790 0.11111 0.12608 0.13391 Eigenvalues --- 0.14916 0.15990 0.16064 0.16146 0.16708 Eigenvalues --- 0.22069 0.22529 0.27946 0.30198 0.32413 Eigenvalues --- 0.33019 0.33904 0.34120 0.34259 0.34370 Eigenvalues --- 0.34390 0.34509 0.34615 0.35061 0.35386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.57705064D-04 EMin= 2.56711551D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01879095 RMS(Int)= 0.00022387 Iteration 2 RMS(Cart)= 0.00024265 RMS(Int)= 0.00005203 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005203 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89275 0.00005 0.00000 0.00023 0.00023 2.89298 R2 2.06481 0.00000 0.00000 -0.00005 -0.00005 2.06476 R3 2.06410 0.00030 0.00000 0.00011 0.00011 2.06421 R4 2.06767 -0.00023 0.00000 -0.00032 -0.00032 2.06735 R5 2.90028 -0.00020 0.00000 0.00021 0.00021 2.90049 R6 2.07186 -0.00043 0.00000 -0.00040 -0.00040 2.07146 R7 2.06920 0.00037 0.00000 0.00003 0.00003 2.06922 R8 2.89282 0.00005 0.00000 0.00081 0.00081 2.89363 R9 2.06919 0.00037 0.00000 0.00004 0.00004 2.06922 R10 2.07187 -0.00043 0.00000 -0.00046 -0.00046 2.07140 R11 2.06480 0.00000 0.00000 0.00006 0.00006 2.06486 R12 2.06410 0.00031 0.00000 0.00022 0.00022 2.06432 R13 2.06768 -0.00023 0.00000 -0.00048 -0.00048 2.06720 A1 1.93817 0.00007 0.00000 0.00106 0.00106 1.93923 A2 1.95404 0.00061 0.00000 -0.00029 -0.00029 1.95375 A3 1.93824 -0.00072 0.00000 -0.00145 -0.00145 1.93679 A4 1.87374 -0.00021 0.00000 -0.00020 -0.00020 1.87354 A5 1.87786 0.00023 0.00000 0.00031 0.00031 1.87817 A6 1.87838 0.00002 0.00000 0.00063 0.00062 1.87900 A7 1.99775 -0.00060 0.00000 -0.00315 -0.00325 1.99450 A8 1.93379 -0.00176 0.00000 -0.01980 -0.01979 1.91399 A9 1.87616 0.00211 0.00000 0.02104 0.02107 1.89723 A10 1.90242 0.00126 0.00000 0.00221 0.00206 1.90448 A11 1.89672 -0.00083 0.00000 0.00079 0.00072 1.89744 A12 1.85081 -0.00013 0.00000 -0.00026 -0.00015 1.85066 A13 1.99776 -0.00059 0.00000 -0.00254 -0.00264 1.99512 A14 1.89677 -0.00084 0.00000 0.00016 0.00007 1.89685 A15 1.90242 0.00125 0.00000 0.00201 0.00186 1.90428 A16 1.87614 0.00211 0.00000 0.02199 0.02202 1.89817 A17 1.93373 -0.00176 0.00000 -0.02043 -0.02042 1.91331 A18 1.85081 -0.00013 0.00000 -0.00041 -0.00028 1.85053 A19 1.93822 0.00007 0.00000 0.00144 0.00144 1.93966 A20 1.95403 0.00062 0.00000 0.00043 0.00043 1.95446 A21 1.93828 -0.00072 0.00000 -0.00198 -0.00198 1.93629 A22 1.87369 -0.00021 0.00000 -0.00036 -0.00036 1.87334 A23 1.87786 0.00024 0.00000 0.00008 0.00008 1.87794 A24 1.87835 0.00001 0.00000 0.00040 0.00040 1.87875 D1 3.07964 0.00002 0.00000 0.02401 0.02399 3.10363 D2 -1.04389 -0.00017 0.00000 0.00871 0.00879 -1.03510 D3 0.97107 -0.00006 0.00000 0.00991 0.00986 0.98092 D4 -1.10935 0.00021 0.00000 0.02429 0.02426 -1.08508 D5 1.05031 0.00002 0.00000 0.00899 0.00907 1.05938 D6 3.06526 0.00014 0.00000 0.01019 0.01013 3.07540 D7 0.99081 0.00015 0.00000 0.02388 0.02386 1.01467 D8 -3.13272 -0.00004 0.00000 0.00858 0.00867 -3.12405 D9 -1.11777 0.00008 0.00000 0.00978 0.00973 -1.10804 D10 1.19380 -0.00238 0.00000 0.00000 -0.00000 1.19380 D11 -2.99219 -0.00067 0.00000 0.02658 0.02657 -2.96562 D12 -0.98249 -0.00061 0.00000 0.02726 0.02727 -0.95521 D13 -0.98255 -0.00060 0.00000 0.02672 0.02674 -0.95581 D14 1.11465 0.00110 0.00000 0.05330 0.05331 1.16795 D15 3.12435 0.00117 0.00000 0.05398 0.05401 -3.10483 D16 -2.99221 -0.00067 0.00000 0.02543 0.02542 -2.96680 D17 -0.89502 0.00104 0.00000 0.05201 0.05199 -0.84303 D18 1.11468 0.00110 0.00000 0.05268 0.05269 1.16738 D19 3.08004 0.00002 0.00000 0.02232 0.02229 3.10234 D20 -1.10898 0.00021 0.00000 0.02314 0.02312 -1.08586 D21 0.99116 0.00015 0.00000 0.02257 0.02255 1.01371 D22 0.97140 -0.00006 0.00000 0.00795 0.00789 0.97930 D23 3.06556 0.00014 0.00000 0.00878 0.00872 3.07428 D24 -1.11748 0.00008 0.00000 0.00821 0.00815 -1.10933 D25 -1.04352 -0.00017 0.00000 0.00672 0.00680 -1.03672 D26 1.05064 0.00002 0.00000 0.00754 0.00763 1.05827 D27 -3.13240 -0.00004 0.00000 0.00697 0.00705 -3.12535 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.046166 0.001800 NO RMS Displacement 0.018826 0.001200 NO Predicted change in Energy=-1.824766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216240 -0.355948 0.019624 2 6 0 0.084770 0.217751 1.406678 3 6 0 1.436125 -0.217533 1.989941 4 6 0 2.652762 0.355832 1.257994 5 1 0 3.583826 0.045882 1.738611 6 1 0 2.697568 0.024982 0.217874 7 1 0 2.629039 1.449491 1.257334 8 1 0 -1.204009 -0.045061 -0.328922 9 1 0 0.510949 -0.025351 -0.725420 10 1 0 -0.200284 -1.449698 0.036425 11 1 0 1.480102 0.089446 3.040096 12 1 0 1.490061 -1.312343 1.992148 13 1 0 0.045725 1.312588 1.369427 14 1 0 -0.710100 -0.090037 2.094023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530900 0.000000 3 C 2.575193 1.534871 0.000000 4 C 3.204896 2.575997 1.531241 0.000000 5 H 4.190094 3.518965 2.178342 1.092677 0.000000 6 H 2.945281 2.877000 2.188669 1.092391 1.760265 7 H 3.589867 2.830688 2.176861 1.093916 1.764473 8 H 1.092623 2.177689 3.518122 4.189714 5.215969 9 H 1.092331 2.187822 2.875077 2.943907 3.939429 10 H 1.093996 2.176978 2.830599 3.590549 4.410634 11 H 3.492736 2.152085 1.094987 2.149880 2.474150 12 H 2.777950 2.158427 1.096140 2.161866 2.508567 13 H 2.162084 1.096167 2.158592 2.779288 3.776109 14 H 2.148892 1.094986 2.152526 3.493792 4.310753 6 7 8 9 10 6 H 0.000000 7 H 1.764766 0.000000 8 H 3.940329 4.409325 0.000000 9 H 2.381940 3.254654 1.760307 0.000000 10 H 3.256555 4.230955 1.764639 1.764943 0.000000 11 H 3.074299 2.519528 4.309621 3.889929 3.770239 12 H 2.528746 3.076516 3.775101 3.162307 2.588626 13 H 3.164850 2.589366 2.507875 2.528814 3.076954 14 H 3.891704 3.770947 2.473183 3.073174 2.518392 11 12 13 14 11 H 0.000000 12 H 1.750230 0.000000 13 H 2.518859 3.060090 0.000000 14 H 2.392541 2.518952 1.750334 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5119332 4.6383966 4.0075871 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0750816457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.28D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001266 -0.004479 0.002798 Rot= 1.000000 0.000357 -0.000024 -0.000782 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507641487 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114755 0.000528492 -0.000136405 2 6 -0.000267949 -0.000842302 0.000146767 3 6 0.000116523 0.000748938 0.000310844 4 6 -0.000088103 -0.000453647 -0.000081969 5 1 -0.000032098 -0.000028854 0.000029139 6 1 -0.000034864 0.000023221 -0.000022866 7 1 0.000000764 0.000041798 -0.000043524 8 1 -0.000031694 0.000001609 -0.000022353 9 1 0.000040608 -0.000055323 -0.000078467 10 1 0.000041855 0.000027021 -0.000003911 11 1 -0.000002194 -0.000001887 0.000022706 12 1 0.000099392 -0.000027068 -0.000078244 13 1 -0.000012143 -0.000001342 -0.000168296 14 1 0.000055150 0.000039343 0.000126579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842302 RMS 0.000223347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435405 RMS 0.000110328 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 20 out of 101 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= -1.88D-04 DEPred=-1.82D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 9.3113D-01 4.2411D-01 Trust test= 1.03D+00 RLast= 1.41D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00378 0.01405 0.03674 0.04270 Eigenvalues --- 0.04798 0.05384 0.05422 0.05455 0.05594 Eigenvalues --- 0.07304 0.08767 0.10929 0.12584 0.13367 Eigenvalues --- 0.14931 0.15985 0.16067 0.16105 0.16721 Eigenvalues --- 0.22154 0.22476 0.27999 0.30207 0.32418 Eigenvalues --- 0.33011 0.33909 0.34120 0.34259 0.34366 Eigenvalues --- 0.34391 0.34508 0.34618 0.35056 0.35392 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24671203D-06 EMin= 2.57265730D-03 Quartic linear search produced a step of 0.05569. Iteration 1 RMS(Cart)= 0.00143930 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 -0.00001 0.00001 -0.00009 -0.00008 2.89290 R2 2.06476 0.00004 -0.00000 0.00011 0.00011 2.06486 R3 2.06421 0.00006 0.00001 0.00019 0.00019 2.06440 R4 2.06735 -0.00003 -0.00002 -0.00004 -0.00006 2.06730 R5 2.90049 0.00002 0.00001 -0.00006 -0.00004 2.90044 R6 2.07146 0.00000 -0.00002 0.00012 0.00010 2.07156 R7 2.06922 0.00003 0.00000 0.00002 0.00002 2.06924 R8 2.89363 -0.00022 0.00004 -0.00082 -0.00078 2.89285 R9 2.06922 0.00002 0.00000 0.00000 0.00000 2.06923 R10 2.07140 0.00003 -0.00003 0.00020 0.00017 2.07157 R11 2.06486 -0.00001 0.00000 -0.00002 -0.00002 2.06484 R12 2.06432 0.00002 0.00001 0.00005 0.00007 2.06439 R13 2.06720 0.00004 -0.00003 0.00016 0.00013 2.06733 A1 1.93923 0.00001 0.00006 0.00011 0.00017 1.93940 A2 1.95375 0.00009 -0.00002 0.00037 0.00036 1.95411 A3 1.93679 -0.00004 -0.00008 0.00013 0.00005 1.93684 A4 1.87354 -0.00003 -0.00001 0.00002 0.00001 1.87355 A5 1.87817 0.00001 0.00002 0.00002 0.00003 1.87820 A6 1.87900 -0.00005 0.00003 -0.00068 -0.00065 1.87835 A7 1.99450 0.00020 -0.00018 0.00113 0.00094 1.99544 A8 1.91399 -0.00034 -0.00110 -0.00092 -0.00203 1.91197 A9 1.89723 0.00021 0.00117 0.00037 0.00154 1.89878 A10 1.90448 0.00003 0.00011 -0.00020 -0.00010 1.90438 A11 1.89744 -0.00016 0.00004 -0.00056 -0.00052 1.89692 A12 1.85066 0.00004 -0.00001 0.00013 0.00013 1.85078 A13 1.99512 0.00006 -0.00015 0.00038 0.00023 1.99535 A14 1.89685 -0.00002 0.00000 0.00026 0.00026 1.89711 A15 1.90428 0.00004 0.00010 0.00004 0.00013 1.90441 A16 1.89817 0.00013 0.00123 -0.00077 0.00046 1.89862 A17 1.91331 -0.00024 -0.00114 -0.00022 -0.00136 1.91196 A18 1.85053 0.00003 -0.00002 0.00031 0.00030 1.85083 A19 1.93966 -0.00006 0.00008 -0.00043 -0.00035 1.93931 A20 1.95446 -0.00002 0.00002 -0.00041 -0.00039 1.95407 A21 1.93629 0.00005 -0.00011 0.00078 0.00067 1.93696 A22 1.87334 0.00005 -0.00002 0.00020 0.00018 1.87352 A23 1.87794 0.00002 0.00000 0.00028 0.00028 1.87823 A24 1.87875 -0.00003 0.00002 -0.00041 -0.00039 1.87837 D1 3.10363 0.00004 0.00134 0.00053 0.00186 3.10549 D2 -1.03510 -0.00003 0.00049 0.00036 0.00086 -1.03424 D3 0.98092 -0.00005 0.00055 0.00022 0.00076 0.98168 D4 -1.08508 0.00008 0.00135 0.00088 0.00223 -1.08285 D5 1.05938 0.00000 0.00051 0.00071 0.00122 1.06060 D6 3.07540 -0.00001 0.00056 0.00057 0.00113 3.07653 D7 1.01467 0.00005 0.00133 0.00035 0.00168 1.01635 D8 -3.12405 -0.00003 0.00048 0.00018 0.00067 -3.12338 D9 -1.10804 -0.00004 0.00054 0.00004 0.00058 -1.10746 D10 1.19380 -0.00044 -0.00000 0.00000 0.00000 1.19380 D11 -2.96562 -0.00024 0.00148 -0.00054 0.00094 -2.96467 D12 -0.95521 -0.00020 0.00152 -0.00001 0.00151 -0.95371 D13 -0.95581 -0.00016 0.00149 0.00056 0.00205 -0.95376 D14 1.16795 0.00004 0.00297 0.00003 0.00300 1.17095 D15 -3.10483 0.00008 0.00301 0.00055 0.00356 -3.10127 D16 -2.96680 -0.00014 0.00142 0.00083 0.00224 -2.96456 D17 -0.84303 0.00006 0.00290 0.00029 0.00318 -0.83985 D18 1.16738 0.00010 0.00293 0.00081 0.00375 1.17112 D19 3.10234 0.00008 0.00124 0.00141 0.00265 3.10499 D20 -1.08586 0.00008 0.00129 0.00110 0.00238 -1.08348 D21 1.01371 0.00006 0.00126 0.00083 0.00208 1.01579 D22 0.97930 -0.00004 0.00044 0.00139 0.00182 0.98112 D23 3.07428 -0.00004 0.00049 0.00107 0.00155 3.07583 D24 -1.10933 -0.00006 0.00045 0.00080 0.00125 -1.10808 D25 -1.03672 -0.00001 0.00038 0.00157 0.00195 -1.03477 D26 1.05827 -0.00001 0.00042 0.00125 0.00168 1.05994 D27 -3.12535 -0.00003 0.00039 0.00098 0.00138 -3.12397 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004402 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-1.146176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216764 -0.356361 0.019531 2 6 0 0.084869 0.217106 1.406499 3 6 0 1.436363 -0.217202 1.990106 4 6 0 2.652670 0.356454 1.258700 5 1 0 3.583579 0.044668 1.738409 6 1 0 2.696370 0.027097 0.218022 7 1 0 2.630131 1.450207 1.259264 8 1 0 -1.204053 -0.044170 -0.329387 9 1 0 0.511111 -0.027417 -0.725724 10 1 0 -0.202233 -1.450101 0.036421 11 1 0 1.479813 0.089054 3.040497 12 1 0 1.491749 -1.312031 1.991177 13 1 0 0.046071 1.311932 1.367098 14 1 0 -0.709382 -0.089235 2.095221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530858 0.000000 3 C 2.575919 1.534848 0.000000 4 C 3.205822 2.575824 1.530829 0.000000 5 H 4.190223 3.518647 2.177719 1.092668 0.000000 6 H 2.944960 2.875503 2.188054 1.092426 1.760405 7 H 3.592414 2.832062 2.177031 1.093986 1.764704 8 H 1.092679 2.177817 3.518777 4.190088 5.215851 9 H 1.092433 2.188115 2.875386 2.944753 3.939189 10 H 1.093967 2.176952 2.832300 3.592781 4.411743 11 H 3.493279 2.152258 1.094989 2.149860 2.474517 12 H 2.778436 2.158569 1.096230 2.160579 2.506048 13 H 2.160607 1.096221 2.158541 2.778317 3.775949 14 H 2.150004 1.094997 2.152127 3.493108 4.309845 6 7 8 9 10 6 H 0.000000 7 H 1.764600 0.000000 8 H 3.939294 4.411116 0.000000 9 H 2.380963 3.257882 1.760440 0.000000 10 H 3.258373 4.234314 1.764682 1.764583 0.000000 11 H 3.074120 2.519675 4.310105 3.890548 3.771306 12 H 2.527539 3.075966 3.776220 3.161239 2.590311 13 H 3.161528 2.590002 2.505970 2.527849 3.075904 14 H 3.890573 3.771082 2.474966 3.074273 2.519487 11 12 13 14 11 H 0.000000 12 H 1.750501 0.000000 13 H 2.520180 3.060170 0.000000 14 H 2.391215 2.520126 1.750469 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5193272 4.6365418 4.0065684 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0740774199 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.27D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000004 -0.000338 0.000095 Rot= 1.000000 -0.000001 0.000019 -0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507642639 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138497 0.000308950 -0.000133755 2 6 -0.000230194 -0.000533073 0.000115342 3 6 0.000064247 0.000539814 0.000232389 4 6 0.000030502 -0.000314592 -0.000200981 5 1 -0.000001147 0.000006083 0.000004304 6 1 0.000002084 0.000011427 -0.000005281 7 1 -0.000004428 0.000002827 -0.000005219 8 1 0.000005427 -0.000003659 0.000012136 9 1 0.000006184 -0.000006815 0.000003335 10 1 0.000008186 -0.000015704 -0.000009010 11 1 -0.000012500 -0.000002969 0.000003912 12 1 0.000004599 0.000001158 0.000000046 13 1 -0.000001080 0.000004230 -0.000005723 14 1 -0.000010376 0.000002322 -0.000011495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539814 RMS 0.000152305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319482 RMS 0.000069049 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 20 out of 101 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= -1.15D-06 DEPred=-1.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 9.3113D-01 3.2796D-02 Trust test= 1.00D+00 RLast= 1.09D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00377 0.01373 0.03678 0.04278 Eigenvalues --- 0.04807 0.05374 0.05411 0.05446 0.05601 Eigenvalues --- 0.07302 0.08839 0.10797 0.12759 0.13320 Eigenvalues --- 0.15003 0.15822 0.16017 0.16220 0.16841 Eigenvalues --- 0.21857 0.22633 0.27592 0.30684 0.32327 Eigenvalues --- 0.33023 0.33899 0.34121 0.34264 0.34386 Eigenvalues --- 0.34407 0.34551 0.34634 0.35066 0.35378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.79406366D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97647 0.02353 Iteration 1 RMS(Cart)= 0.00022075 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89290 -0.00003 0.00000 -0.00010 -0.00010 2.89281 R2 2.06486 -0.00001 -0.00000 -0.00002 -0.00002 2.06484 R3 2.06440 -0.00000 -0.00000 0.00001 0.00000 2.06440 R4 2.06730 0.00001 0.00000 0.00004 0.00004 2.06734 R5 2.90044 0.00002 0.00000 0.00002 0.00002 2.90046 R6 2.07156 0.00000 -0.00000 0.00002 0.00002 2.07158 R7 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06925 R8 2.89285 0.00001 0.00002 0.00001 0.00003 2.89288 R9 2.06923 0.00000 -0.00000 0.00001 0.00001 2.06924 R10 2.07157 -0.00000 -0.00000 0.00001 0.00001 2.07158 R11 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R12 2.06439 0.00000 -0.00000 0.00002 0.00002 2.06440 R13 2.06733 0.00000 -0.00000 0.00001 0.00001 2.06734 A1 1.93940 -0.00002 -0.00000 -0.00009 -0.00009 1.93931 A2 1.95411 -0.00000 -0.00001 -0.00001 -0.00002 1.95409 A3 1.93684 0.00001 -0.00000 0.00009 0.00009 1.93693 A4 1.87355 0.00001 -0.00000 0.00009 0.00009 1.87364 A5 1.87820 0.00000 -0.00000 0.00002 0.00002 1.87822 A6 1.87835 -0.00001 0.00002 -0.00010 -0.00009 1.87827 A7 1.99544 0.00002 -0.00002 0.00010 0.00007 1.99551 A8 1.91197 -0.00013 0.00005 -0.00011 -0.00007 1.91190 A9 1.89878 0.00011 -0.00004 -0.00003 -0.00007 1.89871 A10 1.90438 0.00000 0.00000 -0.00001 -0.00001 1.90438 A11 1.89692 -0.00000 0.00001 0.00005 0.00006 1.89698 A12 1.85078 0.00000 -0.00000 -0.00000 -0.00000 1.85078 A13 1.99535 0.00004 -0.00001 0.00020 0.00019 1.99554 A14 1.89711 -0.00002 -0.00001 -0.00009 -0.00010 1.89701 A15 1.90441 -0.00000 -0.00000 -0.00003 -0.00004 1.90438 A16 1.89862 0.00012 -0.00001 0.00009 0.00008 1.89870 A17 1.91196 -0.00014 0.00003 -0.00015 -0.00012 1.91184 A18 1.85083 0.00001 -0.00001 -0.00003 -0.00004 1.85080 A19 1.93931 0.00000 0.00001 0.00002 0.00003 1.93934 A20 1.95407 0.00001 0.00001 0.00005 0.00006 1.95412 A21 1.93696 -0.00000 -0.00002 -0.00001 -0.00003 1.93693 A22 1.87352 -0.00000 -0.00000 0.00006 0.00006 1.87358 A23 1.87823 0.00000 -0.00001 0.00001 0.00000 1.87823 A24 1.87837 -0.00001 0.00001 -0.00013 -0.00012 1.87824 D1 3.10549 0.00006 -0.00004 -0.00031 -0.00036 3.10513 D2 -1.03424 -0.00003 -0.00002 -0.00034 -0.00036 -1.03460 D3 0.98168 -0.00004 -0.00002 -0.00042 -0.00044 0.98124 D4 -1.08285 0.00006 -0.00005 -0.00027 -0.00032 -1.08317 D5 1.06060 -0.00003 -0.00003 -0.00030 -0.00033 1.06028 D6 3.07653 -0.00003 -0.00003 -0.00038 -0.00041 3.07612 D7 1.01635 0.00006 -0.00004 -0.00035 -0.00039 1.01596 D8 -3.12338 -0.00003 -0.00002 -0.00038 -0.00039 -3.12377 D9 -1.10746 -0.00004 -0.00001 -0.00046 -0.00047 -1.10793 D10 1.19380 -0.00032 -0.00000 0.00000 0.00000 1.19380 D11 -2.96467 -0.00015 -0.00002 0.00018 0.00016 -2.96451 D12 -0.95371 -0.00016 -0.00004 0.00008 0.00005 -0.95366 D13 -0.95376 -0.00016 -0.00005 0.00009 0.00004 -0.95372 D14 1.17095 0.00001 -0.00007 0.00027 0.00020 1.17115 D15 -3.10127 0.00000 -0.00008 0.00017 0.00008 -3.10118 D16 -2.96456 -0.00016 -0.00005 0.00006 0.00001 -2.96454 D17 -0.83985 0.00001 -0.00007 0.00025 0.00017 -0.83967 D18 1.17112 -0.00000 -0.00009 0.00015 0.00006 1.17118 D19 3.10499 0.00005 -0.00006 -0.00003 -0.00009 3.10490 D20 -1.08348 0.00006 -0.00006 0.00010 0.00005 -1.08343 D21 1.01579 0.00006 -0.00005 -0.00004 -0.00009 1.01570 D22 0.98112 -0.00003 -0.00004 -0.00011 -0.00015 0.98097 D23 3.07583 -0.00003 -0.00004 0.00002 -0.00001 3.07582 D24 -1.10808 -0.00003 -0.00003 -0.00013 -0.00015 -1.10824 D25 -1.03477 -0.00003 -0.00005 -0.00004 -0.00009 -1.03486 D26 1.05994 -0.00002 -0.00004 0.00009 0.00005 1.05999 D27 -3.12397 -0.00003 -0.00003 -0.00006 -0.00009 -3.12406 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.794105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1193 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9622 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9727 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3465 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6129 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3302 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.5477 -DE/DX = -0.0001 ! ! A9 A(1,2,14) 108.792 -DE/DX = 0.0001 ! ! A10 A(3,2,13) 109.1132 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6855 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0421 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.3253 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6961 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.1148 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.7832 -DE/DX = 0.0001 ! ! A17 A(4,3,12) 109.547 -DE/DX = -0.0001 ! ! A18 A(11,3,12) 106.0448 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1143 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9598 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9798 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3447 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6144 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6224 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.9315 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -59.2576 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 56.2463 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -62.0428 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 60.7681 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 176.272 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.2325 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -178.9566 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -63.4527 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 68.3998 -DE/DX = -0.0003 ! ! D11 D(1,2,3,11) -169.8633 -DE/DX = -0.0001 ! ! D12 D(1,2,3,12) -54.6433 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) -54.6464 -DE/DX = -0.0002 ! ! D14 D(13,2,3,11) 67.0905 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -177.6895 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -169.8565 -DE/DX = -0.0002 ! ! D17 D(14,2,3,11) -48.1196 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 67.1004 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 177.903 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -62.0787 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 58.2007 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 56.2139 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 176.2322 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -63.4884 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -59.288 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 60.7303 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -178.9903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00917336 RMS(Int)= 0.00637441 Iteration 2 RMS(Cart)= 0.00004537 RMS(Int)= 0.00637433 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637433 Iteration 1 RMS(Cart)= 0.00603639 RMS(Int)= 0.00419844 Iteration 2 RMS(Cart)= 0.00397357 RMS(Int)= 0.00464653 Iteration 3 RMS(Cart)= 0.00261627 RMS(Int)= 0.00534137 Iteration 4 RMS(Cart)= 0.00172289 RMS(Int)= 0.00591440 Iteration 5 RMS(Cart)= 0.00113470 RMS(Int)= 0.00632802 Iteration 6 RMS(Cart)= 0.00074738 RMS(Int)= 0.00661310 Iteration 7 RMS(Cart)= 0.00049230 RMS(Int)= 0.00680565 Iteration 8 RMS(Cart)= 0.00032429 RMS(Int)= 0.00693438 Iteration 9 RMS(Cart)= 0.00021362 RMS(Int)= 0.00701995 Iteration 10 RMS(Cart)= 0.00014072 RMS(Int)= 0.00707664 Iteration 11 RMS(Cart)= 0.00009270 RMS(Int)= 0.00711412 Iteration 12 RMS(Cart)= 0.00006107 RMS(Int)= 0.00713887 Iteration 13 RMS(Cart)= 0.00004023 RMS(Int)= 0.00715519 Iteration 14 RMS(Cart)= 0.00002650 RMS(Int)= 0.00716596 Iteration 15 RMS(Cart)= 0.00001746 RMS(Int)= 0.00717306 Iteration 16 RMS(Cart)= 0.00001150 RMS(Int)= 0.00717774 Iteration 17 RMS(Cart)= 0.00000758 RMS(Int)= 0.00718082 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00718285 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00718419 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718507 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718565 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233918 -0.369000 0.020817 2 6 0 0.094466 0.227351 1.391960 3 6 0 1.440315 -0.227375 1.973114 4 6 0 2.663594 0.369028 1.272039 5 1 0 3.589474 0.050322 1.756909 6 1 0 2.722966 0.064673 0.224499 7 1 0 2.635644 1.462380 1.298069 8 1 0 -1.221622 -0.050110 -0.320766 9 1 0 0.488061 -0.064781 -0.740558 10 1 0 -0.233922 -1.462350 0.059039 11 1 0 1.488337 0.072533 3.025143 12 1 0 1.480583 -1.322867 1.967985 13 1 0 0.070541 1.322844 1.359243 14 1 0 -0.704225 -0.072648 2.078341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530850 0.000000 3 C 2.575768 1.534870 0.000000 4 C 3.241268 2.575825 1.530887 0.000000 5 H 4.219973 3.518467 2.177784 1.092670 0.000000 6 H 2.995450 2.880702 2.188183 1.092473 1.760490 7 H 3.635892 2.826959 2.177101 1.094019 1.764720 8 H 1.092671 2.177728 3.518411 4.219906 5.241514 9 H 1.092472 2.188125 2.880494 2.995276 3.983636 10 H 1.094018 2.177063 2.826998 3.636058 4.448516 11 H 3.491001 2.152703 1.094995 2.131318 2.454320 12 H 2.764207 2.157847 1.096244 2.178616 2.525395 13 H 2.178627 1.096243 2.157846 2.764289 3.763023 14 H 2.131295 1.095000 2.152688 3.491047 4.307469 6 7 8 9 10 6 H 0.000000 7 H 1.764586 0.000000 8 H 3.983750 4.448230 0.000000 9 H 2.437805 3.331716 1.760528 0.000000 10 H 3.332021 4.280613 1.764717 1.764601 0.000000 11 H 3.060716 2.496152 4.307438 3.898706 3.757634 12 H 2.551182 3.088779 3.763005 3.147076 2.569642 13 H 3.147380 2.569623 2.525296 2.551273 3.088776 14 H 3.898875 3.757640 2.454367 3.060686 2.496005 11 12 13 14 11 H 0.000000 12 H 1.750652 0.000000 13 H 2.519651 3.059178 0.000000 14 H 2.392663 2.519646 1.750646 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7489982 4.5594119 3.9863643 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9424610513 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.83D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002033 -0.002222 -0.004696 Rot= 1.000000 0.000176 -0.000000 -0.000387 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507353048 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001519448 0.002532380 -0.001539195 2 6 -0.001922239 -0.003544806 0.001803051 3 6 0.000011280 0.003543059 0.002636664 4 6 0.000074884 -0.002530850 -0.002157288 5 1 0.000018634 -0.000038397 -0.000050375 6 1 0.000252695 0.000175724 -0.000356010 7 1 -0.000343647 -0.000241501 0.000206133 8 1 0.000025413 0.000036552 -0.000055275 9 1 0.000086163 -0.000177338 -0.000424622 10 1 0.000087023 0.000240998 0.000388752 11 1 -0.001561600 -0.000909768 0.000715421 12 1 0.001585889 0.000498613 -0.000969673 13 1 -0.000383793 -0.000496500 -0.001823113 14 1 0.000549850 0.000911835 0.001625531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544806 RMS 0.001354305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824596 RMS 0.000813659 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00377 0.01371 0.03672 0.04285 Eigenvalues --- 0.04819 0.05374 0.05408 0.05445 0.05601 Eigenvalues --- 0.07296 0.08840 0.10799 0.12763 0.13321 Eigenvalues --- 0.15009 0.15831 0.16017 0.16220 0.16834 Eigenvalues --- 0.21853 0.22685 0.27591 0.30692 0.32341 Eigenvalues --- 0.33023 0.33899 0.34121 0.34264 0.34387 Eigenvalues --- 0.34408 0.34551 0.34634 0.35071 0.35385 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.76322666D-04 EMin= 2.60882072D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01800676 RMS(Int)= 0.00022335 Iteration 2 RMS(Cart)= 0.00023779 RMS(Int)= 0.00005805 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005805 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89289 0.00006 0.00000 -0.00073 -0.00073 2.89216 R2 2.06485 0.00001 0.00000 -0.00016 -0.00016 2.06469 R3 2.06447 0.00030 0.00000 0.00035 0.00035 2.06483 R4 2.06739 -0.00023 0.00000 0.00005 0.00005 2.06744 R5 2.90048 -0.00010 0.00000 0.00054 0.00054 2.90102 R6 2.07160 -0.00043 0.00000 -0.00014 -0.00014 2.07146 R7 2.06925 0.00037 0.00000 0.00008 0.00008 2.06934 R8 2.89296 0.00006 0.00000 0.00033 0.00033 2.89328 R9 2.06924 0.00037 0.00000 0.00013 0.00013 2.06937 R10 2.07160 -0.00044 0.00000 -0.00026 -0.00026 2.07134 R11 2.06485 0.00000 0.00000 0.00001 0.00001 2.06486 R12 2.06447 0.00031 0.00000 0.00048 0.00048 2.06495 R13 2.06740 -0.00023 0.00000 -0.00025 -0.00025 2.06715 A1 1.93929 0.00007 0.00000 0.00026 0.00026 1.93955 A2 1.95409 0.00061 0.00000 -0.00012 -0.00012 1.95397 A3 1.93695 -0.00071 0.00000 -0.00049 -0.00049 1.93646 A4 1.87365 -0.00021 0.00000 0.00067 0.00067 1.87432 A5 1.87820 0.00023 0.00000 0.00050 0.00050 1.87870 A6 1.87827 0.00002 0.00000 -0.00080 -0.00080 1.87747 A7 1.99524 -0.00051 0.00000 -0.00122 -0.00133 1.99391 A8 1.93679 -0.00197 0.00000 -0.02221 -0.02219 1.91460 A9 1.87365 0.00227 0.00000 0.02160 0.02162 1.89527 A10 1.90339 0.00125 0.00000 0.00214 0.00199 1.90538 A11 1.89765 -0.00086 0.00000 0.00085 0.00074 1.89839 A12 1.85102 -0.00013 0.00000 -0.00037 -0.00024 1.85078 A13 1.99527 -0.00051 0.00000 -0.00023 -0.00034 1.99493 A14 1.89767 -0.00085 0.00000 -0.00060 -0.00072 1.89695 A15 1.90339 0.00124 0.00000 0.00189 0.00175 1.90514 A16 1.87364 0.00226 0.00000 0.02287 0.02289 1.89654 A17 1.93673 -0.00197 0.00000 -0.02263 -0.02259 1.91413 A18 1.85104 -0.00013 0.00000 -0.00062 -0.00047 1.85056 A19 1.93933 0.00006 0.00000 0.00127 0.00127 1.94060 A20 1.95413 0.00061 0.00000 0.00057 0.00057 1.95470 A21 1.93696 -0.00071 0.00000 -0.00154 -0.00154 1.93542 A22 1.87359 -0.00020 0.00000 0.00045 0.00045 1.87404 A23 1.87821 0.00023 0.00000 0.00033 0.00034 1.87854 A24 1.87824 0.00002 0.00000 -0.00110 -0.00110 1.87714 D1 3.09329 0.00010 0.00000 0.02024 0.02023 3.11352 D2 -1.02844 -0.00021 0.00000 0.00438 0.00447 -1.02397 D3 0.98692 -0.00011 0.00000 0.00458 0.00451 0.99144 D4 -1.09501 0.00029 0.00000 0.02120 0.02118 -1.07383 D5 1.06644 -0.00001 0.00000 0.00534 0.00542 1.07187 D6 3.08181 0.00009 0.00000 0.00554 0.00547 3.08728 D7 1.00415 0.00023 0.00000 0.01976 0.01975 1.02389 D8 -3.11759 -0.00007 0.00000 0.00390 0.00399 -3.11360 D9 -1.10222 0.00003 0.00000 0.00410 0.00403 -1.09819 D10 1.25663 -0.00282 0.00000 0.00000 -0.00000 1.25663 D11 -2.93353 -0.00088 0.00000 0.02861 0.02859 -2.90494 D12 -0.92256 -0.00083 0.00000 0.02856 0.02858 -0.89398 D13 -0.92262 -0.00083 0.00000 0.02855 0.02856 -0.89405 D14 1.17041 0.00111 0.00000 0.05715 0.05715 1.22756 D15 -3.10181 0.00116 0.00000 0.05711 0.05714 -3.04466 D16 -2.93356 -0.00088 0.00000 0.02738 0.02737 -2.90619 D17 -0.84053 0.00107 0.00000 0.05598 0.05596 -0.78457 D18 1.17044 0.00111 0.00000 0.05594 0.05595 1.22639 D19 3.09306 0.00010 0.00000 0.02182 0.02181 3.11488 D20 -1.09526 0.00029 0.00000 0.02366 0.02365 -1.07161 D21 1.00389 0.00023 0.00000 0.02158 0.02157 1.02546 D22 0.98665 -0.00011 0.00000 0.00647 0.00639 0.99303 D23 3.08150 0.00008 0.00000 0.00830 0.00822 3.08973 D24 -1.10253 0.00003 0.00000 0.00622 0.00615 -1.09639 D25 -1.02870 -0.00021 0.00000 0.00605 0.00614 -1.02256 D26 1.06616 -0.00001 0.00000 0.00789 0.00797 1.07413 D27 -3.11788 -0.00007 0.00000 0.00581 0.00590 -3.11198 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.051744 0.001800 NO RMS Displacement 0.018034 0.001200 NO Predicted change in Energy=-1.920123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232801 -0.374743 0.024381 2 6 0 0.092303 0.225347 1.394242 3 6 0 1.439768 -0.224868 1.975914 4 6 0 2.661074 0.374279 1.273363 5 1 0 3.589699 0.042197 1.743812 6 1 0 2.708505 0.088099 0.219846 7 1 0 2.639501 1.467053 1.317716 8 1 0 -1.212574 -0.043746 -0.328088 9 1 0 0.500912 -0.086715 -0.732329 10 1 0 -0.248668 -1.467724 0.069882 11 1 0 1.474433 0.050968 3.035102 12 1 0 1.496838 -1.319079 1.946081 13 1 0 0.074743 1.319601 1.331862 14 1 0 -0.703440 -0.050668 2.094050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530463 0.000000 3 C 2.574574 1.535154 0.000000 4 C 3.239677 2.575923 1.531060 0.000000 5 H 4.212101 3.519591 2.178853 1.092677 0.000000 6 H 2.983909 2.870985 2.188931 1.092725 1.760989 7 H 3.648979 2.834768 2.176047 1.093887 1.764836 8 H 1.092588 2.177507 3.517975 4.212427 5.230868 9 H 1.092660 2.187841 2.869690 2.983558 3.960871 10 H 1.094043 2.176391 2.833455 3.648005 4.451401 11 H 3.487165 2.152467 1.095064 2.148574 2.478277 12 H 2.752517 2.159281 1.096104 2.162280 2.504806 13 H 2.162149 1.096171 2.159509 2.754299 3.762496 14 H 2.147104 1.095045 2.153519 3.489135 4.308403 6 7 8 9 10 6 H 0.000000 7 H 1.763972 0.000000 8 H 3.961373 4.453052 0.000000 9 H 2.410532 3.345212 1.761048 0.000000 10 H 3.344839 4.302503 1.764995 1.764256 0.000000 11 H 3.074082 2.512388 4.305813 3.893615 3.750738 12 H 2.535384 3.076207 3.760217 3.111988 2.566907 13 H 3.112857 2.569032 2.504263 2.533816 3.076746 14 H 3.895288 3.752523 2.475080 3.072488 2.512394 11 12 13 14 11 H 0.000000 12 H 1.750285 0.000000 13 H 2.543539 3.059779 0.000000 14 H 2.374666 2.544010 1.750467 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7361831 4.5646066 3.9901067 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9662806281 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.00D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001174 -0.004222 0.002803 Rot= 1.000000 0.000370 -0.000008 -0.000696 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507544002 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477342 0.000500862 -0.000551649 2 6 -0.000504999 -0.001079869 0.000355392 3 6 0.000149292 0.001016183 0.000751302 4 6 -0.000186158 -0.000444423 -0.000598841 5 1 -0.000031579 -0.000034369 -0.000011592 6 1 -0.000039819 -0.000077510 0.000048207 7 1 0.000031913 0.000004933 0.000046576 8 1 -0.000021947 -0.000002072 -0.000117719 9 1 -0.000011217 0.000023098 -0.000034209 10 1 -0.000038374 0.000113434 0.000063616 11 1 0.000098018 -0.000008092 -0.000032563 12 1 -0.000005388 0.000004622 0.000004401 13 1 -0.000016236 -0.000049853 -0.000013639 14 1 0.000099153 0.000033058 0.000090719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079869 RMS 0.000331789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780645 RMS 0.000186870 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 21 out of 101 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= -1.91D-04 DEPred=-1.92D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 9.3113D-01 4.3648D-01 Trust test= 9.94D-01 RLast= 1.45D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00377 0.01386 0.03681 0.04276 Eigenvalues --- 0.04808 0.05378 0.05420 0.05447 0.05599 Eigenvalues --- 0.07296 0.08833 0.10861 0.12753 0.13329 Eigenvalues --- 0.14843 0.15883 0.16021 0.16247 0.16858 Eigenvalues --- 0.21762 0.22651 0.27573 0.30729 0.32320 Eigenvalues --- 0.33016 0.33887 0.34122 0.34265 0.34375 Eigenvalues --- 0.34399 0.34542 0.34638 0.35065 0.35368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85714514D-06 EMin= 2.59805236D-03 Quartic linear search produced a step of 0.01631. Iteration 1 RMS(Cart)= 0.00254046 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89216 0.00023 -0.00001 0.00081 0.00080 2.89296 R2 2.06469 0.00006 -0.00000 0.00015 0.00015 2.06484 R3 2.06483 0.00002 0.00001 -0.00002 -0.00002 2.06481 R4 2.06744 -0.00011 0.00000 -0.00032 -0.00031 2.06713 R5 2.90102 -0.00004 0.00001 0.00020 0.00021 2.90123 R6 2.07146 -0.00005 -0.00000 -0.00016 -0.00016 2.07130 R7 2.06934 -0.00002 0.00000 -0.00011 -0.00011 2.06923 R8 2.89328 -0.00016 0.00001 -0.00039 -0.00038 2.89290 R9 2.06937 -0.00003 0.00000 -0.00014 -0.00014 2.06923 R10 2.07134 -0.00000 -0.00000 -0.00003 -0.00003 2.07130 R11 2.06486 -0.00002 0.00000 -0.00006 -0.00006 2.06480 R12 2.06495 -0.00003 0.00001 -0.00015 -0.00014 2.06481 R13 2.06715 0.00001 -0.00000 0.00000 -0.00000 2.06714 A1 1.93955 0.00014 0.00000 0.00084 0.00085 1.94039 A2 1.95397 0.00002 -0.00000 0.00010 0.00010 1.95407 A3 1.93646 -0.00010 -0.00001 -0.00071 -0.00071 1.93575 A4 1.87432 -0.00008 0.00001 -0.00054 -0.00052 1.87380 A5 1.87870 -0.00002 0.00001 -0.00022 -0.00021 1.87849 A6 1.87747 0.00005 -0.00001 0.00050 0.00049 1.87796 A7 1.99391 -0.00012 -0.00002 -0.00046 -0.00048 1.99343 A8 1.91460 -0.00030 -0.00036 0.00003 -0.00033 1.91427 A9 1.89527 0.00045 0.00035 0.00095 0.00130 1.89657 A10 1.90538 0.00007 0.00003 0.00001 0.00004 1.90543 A11 1.89839 -0.00006 0.00001 -0.00038 -0.00037 1.89803 A12 1.85078 -0.00003 -0.00000 -0.00013 -0.00013 1.85065 A13 1.99493 -0.00037 -0.00001 -0.00159 -0.00160 1.99333 A14 1.89695 0.00019 -0.00001 0.00126 0.00124 1.89819 A15 1.90514 0.00010 0.00003 0.00025 0.00028 1.90542 A16 1.89654 0.00034 0.00037 -0.00051 -0.00014 1.89640 A17 1.91413 -0.00017 -0.00037 0.00060 0.00023 1.91437 A18 1.85056 -0.00006 -0.00001 0.00012 0.00011 1.85068 A19 1.94060 -0.00003 0.00002 -0.00031 -0.00029 1.94031 A20 1.95470 -0.00011 0.00001 -0.00068 -0.00067 1.95402 A21 1.93542 0.00005 -0.00003 0.00040 0.00038 1.93579 A22 1.87404 0.00003 0.00001 -0.00026 -0.00026 1.87378 A23 1.87854 0.00000 0.00001 0.00002 0.00003 1.87857 A24 1.87714 0.00007 -0.00002 0.00087 0.00085 1.87799 D1 3.11352 0.00015 0.00033 0.00381 0.00414 3.11766 D2 -1.02397 -0.00008 0.00007 0.00352 0.00359 -1.02038 D3 0.99144 -0.00003 0.00007 0.00391 0.00398 0.99542 D4 -1.07383 0.00015 0.00035 0.00378 0.00412 -1.06970 D5 1.07187 -0.00008 0.00009 0.00349 0.00358 1.07544 D6 3.08728 -0.00003 0.00009 0.00387 0.00396 3.09124 D7 1.02389 0.00015 0.00032 0.00400 0.00432 1.02822 D8 -3.11360 -0.00008 0.00007 0.00371 0.00378 -3.10982 D9 -1.09819 -0.00002 0.00007 0.00410 0.00416 -1.09403 D10 1.25663 -0.00078 -0.00000 0.00000 0.00000 1.25663 D11 -2.90494 -0.00046 0.00047 -0.00081 -0.00034 -2.90528 D12 -0.89398 -0.00037 0.00047 0.00015 0.00062 -0.89336 D13 -0.89405 -0.00035 0.00047 0.00028 0.00075 -0.89331 D14 1.22756 -0.00003 0.00093 -0.00053 0.00040 1.22797 D15 -3.04466 0.00005 0.00093 0.00043 0.00136 -3.04330 D16 -2.90619 -0.00033 0.00045 0.00063 0.00108 -2.90511 D17 -0.78457 -0.00001 0.00091 -0.00017 0.00074 -0.78383 D18 1.22639 0.00008 0.00091 0.00079 0.00170 1.22809 D19 3.11488 0.00020 0.00036 0.00284 0.00320 3.11808 D20 -1.07161 0.00014 0.00039 0.00183 0.00221 -1.06940 D21 1.02546 0.00019 0.00035 0.00275 0.00310 1.02856 D22 0.99303 -0.00004 0.00010 0.00268 0.00278 0.99581 D23 3.08973 -0.00010 0.00013 0.00166 0.00180 3.09152 D24 -1.09639 -0.00005 0.00010 0.00258 0.00268 -1.09371 D25 -1.02256 -0.00007 0.00010 0.00249 0.00259 -1.01997 D26 1.07413 -0.00012 0.00013 0.00148 0.00161 1.07575 D27 -3.11198 -0.00008 0.00010 0.00240 0.00250 -3.10949 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007675 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-1.472895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231887 -0.375206 0.024265 2 6 0 0.092364 0.225176 1.394672 3 6 0 1.439790 -0.225185 1.976610 4 6 0 2.659619 0.375215 1.273007 5 1 0 3.588961 0.041279 1.740646 6 1 0 2.704444 0.090687 0.219007 7 1 0 2.638958 1.467892 1.320062 8 1 0 -1.209669 -0.041585 -0.331482 9 1 0 0.504438 -0.090494 -0.731148 10 1 0 -0.251690 -1.467882 0.071528 11 1 0 1.475604 0.050224 3.035795 12 1 0 1.497397 -1.319332 1.946141 13 1 0 0.075081 1.319318 1.331754 14 1 0 -0.703116 -0.050108 2.094977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530887 0.000000 3 C 2.574619 1.535263 0.000000 4 C 3.237792 2.574512 1.530856 0.000000 5 H 4.209311 3.518480 2.178444 1.092646 0.000000 6 H 2.979433 2.867618 2.188217 1.092649 1.760737 7 H 3.649364 2.834617 2.176137 1.093885 1.764829 8 H 1.092665 2.178545 3.518612 4.209454 5.227564 9 H 1.092650 2.188278 2.867922 2.979653 3.954922 10 H 1.093876 2.176127 2.834561 3.649148 4.451305 11 H 3.487955 2.153426 1.094991 2.148240 2.478663 12 H 2.752346 2.159569 1.096086 2.162258 2.503623 13 H 2.162214 1.096086 2.159574 2.752203 3.761373 14 H 2.148394 1.094987 2.153301 3.487768 4.307647 6 7 8 9 10 6 H 0.000000 7 H 1.764455 0.000000 8 H 3.954847 4.451747 0.000000 9 H 2.403258 3.345475 1.760763 0.000000 10 H 3.345089 4.305050 1.764784 1.764431 0.000000 11 H 3.073431 2.511358 4.307862 3.892663 3.751676 12 H 2.535371 3.076322 3.761437 3.108680 2.568180 13 H 3.108262 2.568206 2.503796 2.535248 3.076269 14 H 3.892371 3.751570 2.478784 3.073565 2.511615 11 12 13 14 11 H 0.000000 12 H 1.750286 0.000000 13 H 2.544764 3.059890 0.000000 14 H 2.375295 2.544668 1.750265 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7256302 4.5684612 3.9927303 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9782929539 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.01D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000068 -0.000388 0.000129 Rot= 1.000000 -0.000016 0.000014 -0.000119 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507545629 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388714 0.000567631 -0.000337114 2 6 -0.000503331 -0.001111961 0.000312180 3 6 0.000108918 0.001127634 0.000575315 4 6 -0.000006475 -0.000582107 -0.000526100 5 1 0.000025109 -0.000006155 -0.000004143 6 1 -0.000002085 -0.000006614 -0.000005483 7 1 0.000002048 -0.000018605 0.000005335 8 1 -0.000001065 0.000012520 -0.000012009 9 1 0.000012007 0.000010185 0.000006639 10 1 -0.000005825 0.000009046 -0.000000443 11 1 -0.000005342 0.000010146 0.000000277 12 1 -0.000011996 0.000001917 -0.000008986 13 1 0.000014096 0.000001375 0.000008653 14 1 -0.000014773 -0.000015012 -0.000014122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127634 RMS 0.000323942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731412 RMS 0.000157375 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 21 out of 101 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= -1.63D-06 DEPred=-1.47D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 9.3113D-01 4.4345D-02 Trust test= 1.10D+00 RLast= 1.48D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00375 0.01379 0.03689 0.04237 Eigenvalues --- 0.04818 0.05349 0.05432 0.05463 0.05609 Eigenvalues --- 0.07304 0.08913 0.10793 0.13041 0.13274 Eigenvalues --- 0.14845 0.15404 0.16009 0.16407 0.17159 Eigenvalues --- 0.21141 0.23038 0.27271 0.31280 0.32294 Eigenvalues --- 0.33016 0.33864 0.34129 0.34255 0.34291 Eigenvalues --- 0.34414 0.34611 0.34849 0.35052 0.35352 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92068493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39679 -0.39679 Iteration 1 RMS(Cart)= 0.00098031 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89296 -0.00001 0.00032 -0.00030 0.00002 2.89297 R2 2.06484 0.00001 0.00006 -0.00002 0.00003 2.06487 R3 2.06481 0.00001 -0.00001 0.00001 0.00000 2.06481 R4 2.06713 -0.00001 -0.00012 0.00007 -0.00005 2.06707 R5 2.90123 -0.00004 0.00008 -0.00012 -0.00004 2.90119 R6 2.07130 0.00000 -0.00006 0.00004 -0.00002 2.07128 R7 2.06923 0.00001 -0.00004 0.00004 0.00000 2.06923 R8 2.89290 0.00002 -0.00015 0.00024 0.00008 2.89298 R9 2.06923 0.00000 -0.00005 0.00004 -0.00001 2.06922 R10 2.07130 -0.00000 -0.00001 -0.00001 -0.00002 2.07128 R11 2.06480 0.00002 -0.00002 0.00009 0.00006 2.06486 R12 2.06481 0.00001 -0.00006 0.00006 0.00001 2.06481 R13 2.06714 -0.00002 -0.00000 -0.00007 -0.00007 2.06707 A1 1.94039 0.00000 0.00034 -0.00026 0.00007 1.94047 A2 1.95407 -0.00003 0.00004 -0.00022 -0.00018 1.95389 A3 1.93575 0.00001 -0.00028 0.00031 0.00002 1.93577 A4 1.87380 0.00000 -0.00021 0.00011 -0.00010 1.87370 A5 1.87849 0.00000 -0.00009 0.00014 0.00005 1.87854 A6 1.87796 0.00001 0.00020 -0.00005 0.00014 1.87810 A7 1.99343 -0.00007 -0.00019 -0.00016 -0.00035 1.99308 A8 1.91427 -0.00025 -0.00013 0.00026 0.00012 1.91439 A9 1.89657 0.00030 0.00052 -0.00056 -0.00005 1.89653 A10 1.90543 0.00001 0.00002 -0.00009 -0.00007 1.90536 A11 1.89803 0.00003 -0.00014 0.00039 0.00024 1.89827 A12 1.85065 -0.00001 -0.00005 0.00019 0.00013 1.85078 A13 1.99333 -0.00004 -0.00063 0.00038 -0.00025 1.99308 A14 1.89819 0.00001 0.00049 -0.00034 0.00015 1.89834 A15 1.90542 0.00001 0.00011 -0.00019 -0.00008 1.90534 A16 1.89640 0.00031 -0.00005 0.00013 0.00007 1.89647 A17 1.91437 -0.00027 0.00009 -0.00008 0.00001 1.91438 A18 1.85068 -0.00000 0.00004 0.00009 0.00013 1.85081 A19 1.94031 0.00002 -0.00011 0.00026 0.00014 1.94045 A20 1.95402 -0.00001 -0.00027 0.00015 -0.00012 1.95391 A21 1.93579 -0.00000 0.00015 -0.00016 -0.00001 1.93578 A22 1.87378 -0.00001 -0.00010 -0.00002 -0.00012 1.87366 A23 1.87857 -0.00001 0.00001 -0.00001 -0.00000 1.87857 A24 1.87799 0.00001 0.00034 -0.00023 0.00010 1.87809 D1 3.11766 0.00016 0.00164 0.00021 0.00185 3.11951 D2 -1.02038 -0.00007 0.00143 0.00018 0.00160 -1.01877 D3 0.99542 -0.00005 0.00158 0.00023 0.00180 0.99722 D4 -1.06970 0.00015 0.00164 0.00001 0.00165 -1.06806 D5 1.07544 -0.00008 0.00142 -0.00002 0.00140 1.07685 D6 3.09124 -0.00006 0.00157 0.00003 0.00160 3.09284 D7 1.02822 0.00015 0.00172 0.00000 0.00172 1.02994 D8 -3.10982 -0.00008 0.00150 -0.00002 0.00147 -3.10834 D9 -1.09403 -0.00006 0.00165 0.00002 0.00168 -1.09235 D10 1.25663 -0.00073 0.00000 0.00000 0.00000 1.25664 D11 -2.90528 -0.00036 -0.00014 0.00017 0.00004 -2.90524 D12 -0.89336 -0.00035 0.00025 -0.00002 0.00023 -0.89313 D13 -0.89331 -0.00036 0.00030 -0.00016 0.00014 -0.89317 D14 1.22797 0.00001 0.00016 0.00001 0.00017 1.22814 D15 -3.04330 0.00002 0.00054 -0.00018 0.00036 -3.04294 D16 -2.90511 -0.00038 0.00043 -0.00054 -0.00011 -2.90522 D17 -0.78383 -0.00001 0.00029 -0.00037 -0.00008 -0.78391 D18 1.22809 0.00000 0.00067 -0.00056 0.00011 1.22820 D19 3.11808 0.00015 0.00127 0.00008 0.00134 3.11942 D20 -1.06940 0.00015 0.00088 0.00033 0.00121 -1.06819 D21 1.02856 0.00014 0.00123 0.00003 0.00126 1.02981 D22 0.99581 -0.00006 0.00110 0.00017 0.00127 0.99708 D23 3.09152 -0.00006 0.00071 0.00043 0.00114 3.09266 D24 -1.09371 -0.00006 0.00106 0.00012 0.00118 -1.09252 D25 -1.01997 -0.00008 0.00103 0.00004 0.00107 -1.01890 D26 1.07575 -0.00008 0.00064 0.00030 0.00094 1.07668 D27 -3.10949 -0.00008 0.00099 -0.00001 0.00098 -3.10850 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002828 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-9.286116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231545 -0.375501 0.024449 2 6 0 0.092273 0.225142 1.394854 3 6 0 1.439724 -0.225158 1.976724 4 6 0 2.659299 0.375522 1.272823 5 1 0 3.588970 0.040772 1.739302 6 1 0 2.703170 0.091943 0.218524 7 1 0 2.639069 1.468122 1.321007 8 1 0 -1.208508 -0.040686 -0.332478 9 1 0 0.505903 -0.091990 -0.730321 10 1 0 -0.252857 -1.468097 0.072218 11 1 0 1.475700 0.050137 3.035926 12 1 0 1.497396 -1.319282 1.945987 13 1 0 0.075060 1.319269 1.331852 14 1 0 -0.703359 -0.050191 2.094968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530895 0.000000 3 C 2.574319 1.535242 0.000000 4 C 3.237198 2.574321 1.530901 0.000000 5 H 4.208365 3.518455 2.178611 1.092678 0.000000 6 H 2.978040 2.866754 2.188177 1.092652 1.760689 7 H 3.649716 2.834893 2.176141 1.093849 1.764825 8 H 1.092683 2.178617 3.518463 4.208344 5.226347 9 H 1.092651 2.188157 2.866679 2.977964 3.952462 10 H 1.093847 2.176130 2.834938 3.649800 4.451459 11 H 3.487814 2.153512 1.094984 2.148328 2.479361 12 H 2.751775 2.159483 1.096074 2.162297 2.503426 13 H 2.162303 1.096074 2.159496 2.751806 3.761400 14 H 2.148367 1.094988 2.153462 3.487782 4.307999 6 7 8 9 10 6 H 0.000000 7 H 1.764496 0.000000 8 H 3.952521 4.451333 0.000000 9 H 2.400441 3.345488 1.760715 0.000000 10 H 3.345628 4.306285 1.764809 1.764499 0.000000 11 H 3.073465 2.510987 4.308059 3.891699 3.751868 12 H 2.535660 3.076302 3.761400 3.106755 2.568374 13 H 3.106894 2.568349 2.503401 2.535712 3.076299 14 H 3.891745 3.751814 2.479468 3.073486 2.510961 11 12 13 14 11 H 0.000000 12 H 1.750356 0.000000 13 H 2.544869 3.059764 0.000000 14 H 2.375661 2.544820 1.750343 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7228126 4.5697356 3.9936154 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9830986515 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.01D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000057 -0.000226 0.000100 Rot= 1.000000 0.000017 -0.000005 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507545732 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365594 0.000624060 -0.000350069 2 6 -0.000502033 -0.001133774 0.000296106 3 6 0.000126549 0.001135029 0.000566166 4 6 0.000009112 -0.000625466 -0.000506817 5 1 0.000001396 0.000000501 0.000002061 6 1 0.000001031 0.000003464 -0.000002415 7 1 -0.000000371 0.000000375 -0.000002260 8 1 0.000001315 0.000000487 -0.000000800 9 1 0.000004907 -0.000003499 -0.000000962 10 1 0.000002696 -0.000002724 -0.000003171 11 1 -0.000002877 0.000004568 0.000002907 12 1 -0.000004339 -0.000003803 0.000000828 13 1 0.000002186 0.000005107 0.000001862 14 1 -0.000005166 -0.000004324 -0.000003434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135029 RMS 0.000328926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725977 RMS 0.000155329 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-07 DEPred=-9.29D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.11D-03 DXMaxT set to 5.54D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00224 0.00373 0.01393 0.03691 0.04183 Eigenvalues --- 0.04818 0.05386 0.05450 0.05469 0.05609 Eigenvalues --- 0.07301 0.08926 0.10527 0.13031 0.13364 Eigenvalues --- 0.14883 0.15366 0.16012 0.16404 0.17170 Eigenvalues --- 0.20936 0.23063 0.27026 0.30966 0.31895 Eigenvalues --- 0.33018 0.33957 0.34128 0.34189 0.34277 Eigenvalues --- 0.34412 0.34619 0.34824 0.35043 0.35280 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.41313470D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17605 -0.20546 0.02941 Iteration 1 RMS(Cart)= 0.00011343 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89297 -0.00001 -0.00002 0.00000 -0.00002 2.89295 R2 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R3 2.06481 0.00000 0.00000 0.00000 0.00001 2.06482 R4 2.06707 0.00000 -0.00000 0.00000 0.00000 2.06707 R5 2.90119 -0.00001 -0.00001 -0.00002 -0.00003 2.90116 R6 2.07128 0.00000 0.00000 0.00001 0.00001 2.07129 R7 2.06923 0.00000 0.00000 0.00001 0.00001 2.06924 R8 2.89298 0.00000 0.00003 -0.00002 0.00001 2.89299 R9 2.06922 0.00000 0.00000 0.00001 0.00001 2.06923 R10 2.07128 0.00000 -0.00000 0.00001 0.00001 2.07129 R11 2.06486 0.00000 0.00001 -0.00001 0.00001 2.06487 R12 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R13 2.06707 -0.00000 -0.00001 0.00001 -0.00000 2.06707 A1 1.94047 -0.00000 -0.00001 0.00002 0.00001 1.94047 A2 1.95389 -0.00000 -0.00004 0.00004 0.00000 1.95389 A3 1.93577 0.00000 0.00003 -0.00002 0.00000 1.93578 A4 1.87370 0.00000 -0.00000 0.00001 0.00000 1.87370 A5 1.87854 0.00000 0.00002 -0.00000 0.00001 1.87855 A6 1.87810 -0.00000 0.00001 -0.00004 -0.00003 1.87807 A7 1.99308 -0.00001 -0.00005 -0.00001 -0.00006 1.99302 A8 1.91439 -0.00028 0.00003 0.00003 0.00006 1.91445 A9 1.89653 0.00029 -0.00005 0.00000 -0.00004 1.89648 A10 1.90536 0.00001 -0.00001 0.00000 -0.00001 1.90535 A11 1.89827 -0.00000 0.00005 -0.00002 0.00003 1.89830 A12 1.85078 -0.00000 0.00003 -0.00000 0.00002 1.85081 A13 1.99308 -0.00001 0.00000 -0.00004 -0.00004 1.99304 A14 1.89834 -0.00001 -0.00001 0.00001 -0.00000 1.89833 A15 1.90534 0.00001 -0.00002 0.00001 -0.00001 1.90533 A16 1.89647 0.00029 0.00002 -0.00003 -0.00001 1.89646 A17 1.91438 -0.00028 -0.00000 0.00005 0.00005 1.91442 A18 1.85081 -0.00000 0.00002 0.00000 0.00002 1.85083 A19 1.94045 0.00000 0.00003 -0.00001 0.00002 1.94048 A20 1.95391 0.00000 -0.00000 0.00002 0.00002 1.95393 A21 1.93578 0.00000 -0.00001 0.00000 -0.00001 1.93577 A22 1.87366 -0.00000 -0.00001 0.00001 -0.00000 1.87366 A23 1.87857 -0.00000 -0.00000 0.00000 0.00000 1.87857 A24 1.87809 -0.00000 -0.00001 -0.00003 -0.00004 1.87805 D1 3.11951 0.00014 0.00020 -0.00001 0.00019 3.11970 D2 -1.01877 -0.00007 0.00018 0.00001 0.00018 -1.01859 D3 0.99722 -0.00007 0.00020 0.00002 0.00022 0.99744 D4 -1.06806 0.00014 0.00017 0.00004 0.00020 -1.06785 D5 1.07685 -0.00007 0.00014 0.00005 0.00020 1.07704 D6 3.09284 -0.00006 0.00017 0.00007 0.00023 3.09307 D7 1.02994 0.00014 0.00018 -0.00000 0.00017 1.03011 D8 -3.10834 -0.00007 0.00015 0.00001 0.00016 -3.10818 D9 -1.09235 -0.00007 0.00017 0.00003 0.00020 -1.09215 D10 1.25664 -0.00073 0.00000 0.00000 0.00000 1.25664 D11 -2.90524 -0.00036 0.00002 -0.00006 -0.00004 -2.90528 D12 -0.89313 -0.00036 0.00002 -0.00005 -0.00003 -0.89316 D13 -0.89317 -0.00036 0.00000 -0.00003 -0.00003 -0.89320 D14 1.22814 0.00001 0.00002 -0.00009 -0.00007 1.22807 D15 -3.04294 0.00001 0.00002 -0.00008 -0.00005 -3.04299 D16 -2.90522 -0.00036 -0.00005 -0.00002 -0.00007 -2.90529 D17 -0.78391 0.00001 -0.00004 -0.00008 -0.00011 -0.78403 D18 1.22820 0.00001 -0.00003 -0.00007 -0.00010 1.22810 D19 3.11942 0.00014 0.00014 -0.00005 0.00009 3.11951 D20 -1.06819 0.00014 0.00015 -0.00003 0.00012 -1.06807 D21 1.02981 0.00014 0.00013 -0.00005 0.00008 1.02989 D22 0.99708 -0.00007 0.00014 -0.00001 0.00013 0.99721 D23 3.09266 -0.00006 0.00015 0.00001 0.00016 3.09282 D24 -1.09252 -0.00007 0.00013 -0.00001 0.00012 -1.09241 D25 -1.01890 -0.00007 0.00011 -0.00002 0.00009 -1.01881 D26 1.07668 -0.00007 0.00012 -0.00000 0.00011 1.07679 D27 -3.10850 -0.00007 0.00010 -0.00003 0.00007 -3.10843 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.772535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1805 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9496 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9117 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3551 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6325 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6073 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1951 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6866 -DE/DX = -0.0003 ! ! A9 A(1,2,14) 108.663 -DE/DX = 0.0003 ! ! A10 A(3,2,13) 109.1691 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7627 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.042 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1949 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7669 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.1681 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.6598 -DE/DX = 0.0003 ! ! A17 A(4,3,12) 109.6857 -DE/DX = -0.0003 ! ! A18 A(11,3,12) 106.0434 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1799 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9507 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.912 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.353 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6341 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6068 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.7347 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -58.3714 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 57.1365 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -61.1952 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 61.6988 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 177.2067 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.011 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -178.095 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -62.5872 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 71.9999 -DE/DX = -0.0007 ! ! D11 D(1,2,3,11) -166.4581 -DE/DX = -0.0004 ! ! D12 D(1,2,3,12) -51.1727 -DE/DX = -0.0004 ! ! D13 D(13,2,3,4) -51.1748 -DE/DX = -0.0004 ! ! D14 D(13,2,3,11) 70.3672 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -174.3474 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -166.4569 -DE/DX = -0.0004 ! ! D17 D(14,2,3,11) -44.9149 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 70.3705 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.7296 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -61.2025 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 59.004 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 57.1286 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 177.1965 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -62.5969 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -58.3786 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 61.6893 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -178.1041 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00921298 RMS(Int)= 0.00637377 Iteration 2 RMS(Cart)= 0.00004609 RMS(Int)= 0.00637369 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637369 Iteration 1 RMS(Cart)= 0.00606067 RMS(Int)= 0.00419746 Iteration 2 RMS(Cart)= 0.00398856 RMS(Int)= 0.00464551 Iteration 3 RMS(Cart)= 0.00262559 RMS(Int)= 0.00534015 Iteration 4 RMS(Cart)= 0.00172871 RMS(Int)= 0.00591291 Iteration 5 RMS(Cart)= 0.00113835 RMS(Int)= 0.00632628 Iteration 6 RMS(Cart)= 0.00074967 RMS(Int)= 0.00661114 Iteration 7 RMS(Cart)= 0.00049373 RMS(Int)= 0.00680352 Iteration 8 RMS(Cart)= 0.00032519 RMS(Int)= 0.00693211 Iteration 9 RMS(Cart)= 0.00021418 RMS(Int)= 0.00701758 Iteration 10 RMS(Cart)= 0.00014107 RMS(Int)= 0.00707419 Iteration 11 RMS(Cart)= 0.00009292 RMS(Int)= 0.00711162 Iteration 12 RMS(Cart)= 0.00006120 RMS(Int)= 0.00713633 Iteration 13 RMS(Cart)= 0.00004031 RMS(Int)= 0.00715263 Iteration 14 RMS(Cart)= 0.00002655 RMS(Int)= 0.00716338 Iteration 15 RMS(Cart)= 0.00001749 RMS(Int)= 0.00717046 Iteration 16 RMS(Cart)= 0.00001152 RMS(Int)= 0.00717513 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00717820 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00718023 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00718156 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718244 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718302 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248820 -0.387931 0.026011 2 6 0 0.102197 0.235016 1.379698 3 6 0 1.443954 -0.235038 1.959092 4 6 0 2.670022 0.387953 1.286454 5 1 0 3.594913 0.046815 1.757796 6 1 0 2.729862 0.129518 0.226450 7 1 0 2.643511 1.479032 1.359991 8 1 0 -1.226008 -0.046652 -0.324129 9 1 0 0.481881 -0.129606 -0.744261 10 1 0 -0.284359 -1.479004 0.095738 11 1 0 1.484159 0.034271 3.019687 12 1 0 1.486930 -1.329667 1.922352 13 1 0 0.099419 1.329651 1.323295 14 1 0 -0.697366 -0.034356 2.077660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530929 0.000000 3 C 2.574035 1.535239 0.000000 4 C 3.272667 2.574065 1.530949 0.000000 5 H 4.238203 3.518159 2.178666 1.092685 0.000000 6 H 3.029930 2.871539 2.188266 1.092693 1.760731 7 H 3.691968 2.829530 2.176211 1.093876 1.764840 8 H 1.092688 2.178645 3.518136 4.238150 5.252088 9 H 1.092691 2.188221 2.871378 3.029791 3.997797 10 H 1.093876 2.176199 2.829594 3.692113 4.487684 11 H 3.484762 2.153992 1.094991 2.129662 2.459229 12 H 2.737847 2.158749 1.096089 2.180434 2.522969 13 H 2.180436 1.096090 2.158764 2.737911 3.748725 14 H 2.129665 1.094995 2.153969 3.484775 4.304946 6 7 8 9 10 6 H 0.000000 7 H 1.764528 0.000000 8 H 3.997885 4.487444 0.000000 9 H 2.462284 3.418806 1.760760 0.000000 10 H 3.419057 4.349797 1.764830 1.764538 0.000000 11 H 3.059905 2.487171 4.304958 3.898553 3.737263 12 H 2.559333 3.089129 3.748712 3.092102 2.548781 13 H 3.092349 2.548738 2.522890 2.559394 3.089130 14 H 3.898683 3.737225 2.459310 3.059891 2.487086 11 12 13 14 11 H 0.000000 12 H 1.750566 0.000000 13 H 2.544260 3.058763 0.000000 14 H 2.377220 2.544229 1.750556 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9666160 4.4940212 3.9734305 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8562325161 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.63D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002108 -0.002113 -0.004885 Rot= 1.000000 0.000161 -0.000001 -0.000374 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507180340 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744552 0.002810573 -0.001831378 2 6 -0.002289005 -0.004072325 0.002047770 3 6 0.000084560 0.004072506 0.003071264 4 6 0.000134659 -0.002809906 -0.002525423 5 1 0.000024698 -0.000033914 -0.000045061 6 1 0.000251926 0.000182454 -0.000342856 7 1 -0.000339932 -0.000249979 0.000191086 8 1 0.000018119 0.000033300 -0.000052947 9 1 0.000076812 -0.000183511 -0.000414197 10 1 0.000094446 0.000248734 0.000377034 11 1 -0.001561986 -0.000952410 0.000683667 12 1 0.001604137 0.000535065 -0.000944683 13 1 -0.000414660 -0.000533951 -0.001817262 14 1 0.000571675 0.000953365 0.001602986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004072506 RMS 0.001516748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003238668 RMS 0.000879828 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00224 0.00373 0.01392 0.03682 0.04191 Eigenvalues --- 0.04833 0.05386 0.05447 0.05469 0.05609 Eigenvalues --- 0.07296 0.08936 0.10523 0.13038 0.13365 Eigenvalues --- 0.14900 0.15371 0.16012 0.16400 0.17173 Eigenvalues --- 0.20918 0.23109 0.27025 0.30975 0.31912 Eigenvalues --- 0.33018 0.33957 0.34128 0.34189 0.34278 Eigenvalues --- 0.34412 0.34618 0.34827 0.35047 0.35282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77361504D-04 EMin= 2.24338188D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01872681 RMS(Int)= 0.00023318 Iteration 2 RMS(Cart)= 0.00024845 RMS(Int)= 0.00005796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005796 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000232 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89304 0.00007 0.00000 -0.00013 -0.00013 2.89290 R2 2.06488 0.00001 0.00000 0.00001 0.00001 2.06489 R3 2.06489 0.00030 0.00000 0.00039 0.00039 2.06527 R4 2.06713 -0.00023 0.00000 -0.00022 -0.00022 2.06690 R5 2.90118 -0.00002 0.00000 0.00070 0.00070 2.90188 R6 2.07131 -0.00044 0.00000 -0.00023 -0.00023 2.07108 R7 2.06924 0.00037 0.00000 0.00007 0.00007 2.06931 R8 2.89307 0.00007 0.00000 0.00007 0.00007 2.89314 R9 2.06923 0.00037 0.00000 0.00010 0.00010 2.06933 R10 2.07131 -0.00044 0.00000 -0.00026 -0.00026 2.07104 R11 2.06488 0.00001 0.00000 0.00003 0.00003 2.06490 R12 2.06489 0.00030 0.00000 0.00041 0.00041 2.06530 R13 2.06713 -0.00023 0.00000 -0.00028 -0.00028 2.06685 A1 1.94046 0.00006 0.00000 0.00095 0.00095 1.94141 A2 1.95389 0.00059 0.00000 -0.00006 -0.00006 1.95383 A3 1.93580 -0.00070 0.00000 -0.00102 -0.00102 1.93478 A4 1.87371 -0.00020 0.00000 0.00027 0.00027 1.87398 A5 1.87853 0.00023 0.00000 0.00036 0.00036 1.87889 A6 1.87807 0.00002 0.00000 -0.00048 -0.00048 1.87759 A7 1.99271 -0.00043 0.00000 -0.00180 -0.00192 1.99079 A8 1.93937 -0.00216 0.00000 -0.02201 -0.02199 1.91739 A9 1.87140 0.00241 0.00000 0.02225 0.02228 1.89368 A10 1.90435 0.00124 0.00000 0.00225 0.00209 1.90644 A11 1.89895 -0.00087 0.00000 0.00062 0.00052 1.89947 A12 1.85108 -0.00013 0.00000 -0.00045 -0.00031 1.85077 A13 1.99272 -0.00043 0.00000 -0.00165 -0.00176 1.99096 A14 1.89898 -0.00088 0.00000 0.00030 0.00020 1.89919 A15 1.90433 0.00124 0.00000 0.00219 0.00204 1.90637 A16 1.87137 0.00241 0.00000 0.02249 0.02252 1.89389 A17 1.93934 -0.00216 0.00000 -0.02201 -0.02198 1.91736 A18 1.85110 -0.00013 0.00000 -0.00049 -0.00036 1.85074 A19 1.94047 0.00006 0.00000 0.00111 0.00111 1.94157 A20 1.95393 0.00060 0.00000 0.00007 0.00007 1.95400 A21 1.93579 -0.00070 0.00000 -0.00120 -0.00120 1.93459 A22 1.87367 -0.00020 0.00000 0.00022 0.00022 1.87389 A23 1.87855 0.00023 0.00000 0.00034 0.00034 1.87889 A24 1.87806 0.00002 0.00000 -0.00053 -0.00053 1.87753 D1 3.10790 0.00017 0.00000 0.02243 0.02241 3.13031 D2 -1.01242 -0.00024 0.00000 0.00643 0.00652 -1.00590 D3 1.00308 -0.00015 0.00000 0.00710 0.00703 1.01010 D4 -1.07965 0.00036 0.00000 0.02339 0.02337 -1.05628 D5 1.08321 -0.00005 0.00000 0.00739 0.00748 1.09069 D6 3.09871 0.00004 0.00000 0.00805 0.00798 3.10670 D7 1.01833 0.00030 0.00000 0.02203 0.02201 1.04034 D8 -3.10199 -0.00011 0.00000 0.00603 0.00612 -3.09587 D9 -1.08649 -0.00002 0.00000 0.00670 0.00663 -1.07987 D10 1.31946 -0.00324 0.00000 0.00000 0.00000 1.31947 D11 -2.87431 -0.00107 0.00000 0.02779 0.02778 -2.84653 D12 -0.86205 -0.00104 0.00000 0.02855 0.02857 -0.83348 D13 -0.86209 -0.00104 0.00000 0.02862 0.02864 -0.83345 D14 1.22732 0.00113 0.00000 0.05641 0.05642 1.28374 D15 -3.04360 0.00116 0.00000 0.05717 0.05721 -2.98639 D16 -2.87432 -0.00107 0.00000 0.02761 0.02760 -2.84672 D17 -0.78491 0.00109 0.00000 0.05539 0.05537 -0.72953 D18 1.22735 0.00113 0.00000 0.05616 0.05616 1.28352 D19 3.10771 0.00017 0.00000 0.02246 0.02244 3.13015 D20 -1.07986 0.00036 0.00000 0.02355 0.02354 -1.05633 D21 1.01812 0.00031 0.00000 0.02209 0.02208 1.04019 D22 1.00285 -0.00016 0.00000 0.00725 0.00718 1.01003 D23 3.09846 0.00004 0.00000 0.00835 0.00828 3.10674 D24 -1.08675 -0.00002 0.00000 0.00689 0.00682 -1.07992 D25 -1.01265 -0.00024 0.00000 0.00651 0.00660 -1.00605 D26 1.08296 -0.00005 0.00000 0.00760 0.00769 1.09066 D27 -3.10224 -0.00011 0.00000 0.00614 0.00623 -3.09601 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.050232 0.001800 NO RMS Displacement 0.018759 0.001200 NO Predicted change in Energy=-1.926915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246945 -0.393484 0.029583 2 6 0 0.100106 0.233185 1.382496 3 6 0 1.443326 -0.233176 1.962458 4 6 0 2.666287 0.393451 1.287462 5 1 0 3.594504 0.039307 1.742421 6 1 0 2.712842 0.153507 0.222233 7 1 0 2.646230 1.483075 1.379971 8 1 0 -1.214518 -0.039226 -0.334114 9 1 0 0.496652 -0.153447 -0.734530 10 1 0 -0.300627 -1.483143 0.107490 11 1 0 1.471456 0.011760 3.029386 12 1 0 1.503161 -1.325759 1.900911 13 1 0 0.103798 1.325783 1.296714 14 1 0 -0.695977 -0.011834 2.093353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530859 0.000000 3 C 2.572687 1.535607 0.000000 4 C 3.269318 2.572936 1.530985 0.000000 5 H 4.228220 3.518231 2.179502 1.092700 0.000000 6 H 3.016065 2.859886 2.188511 1.092910 1.761063 7 H 3.703442 2.836367 2.175267 1.093729 1.764953 8 H 1.092691 2.179264 3.517953 4.228163 5.238784 9 H 1.092896 2.188271 2.859421 3.015768 3.971035 10 H 1.093758 2.175318 2.836317 3.703581 4.490311 11 H 3.480795 2.154502 1.095043 2.146534 2.482815 12 H 2.726513 2.160469 1.095949 2.164455 2.502447 13 H 2.164375 1.095966 2.160533 2.726844 3.746825 14 H 2.146260 1.095034 2.154702 3.481168 4.305112 6 7 8 9 10 6 H 0.000000 7 H 1.764241 0.000000 8 H 3.971249 4.490085 0.000000 9 H 2.433333 3.430744 1.761103 0.000000 10 H 3.431149 4.370540 1.764967 1.764296 0.000000 11 H 3.072660 2.503085 4.304670 3.891606 3.729944 12 H 2.543525 3.076936 3.746503 3.054983 2.548486 13 H 3.055462 2.548652 2.502160 2.543306 3.076992 14 H 3.892104 3.730149 2.482383 3.072350 2.502939 11 12 13 14 11 H 0.000000 12 H 1.750262 0.000000 13 H 2.568910 3.058422 0.000000 14 H 2.361033 2.568976 1.750283 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9426755 4.5026292 3.9796943 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8899190439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.78D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001288 -0.004115 0.003003 Rot= 1.000000 0.000319 -0.000004 -0.000722 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507375714 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593165 0.000930722 -0.000652869 2 6 -0.000913144 -0.001752829 0.000529620 3 6 0.000245706 0.001753849 0.001059806 4 6 0.000016414 -0.000930160 -0.000855771 5 1 0.000001671 -0.000009605 -0.000010494 6 1 -0.000031909 -0.000027321 0.000006036 7 1 0.000008334 -0.000007530 0.000021583 8 1 0.000001681 0.000002737 -0.000032246 9 1 0.000016449 0.000017900 0.000012378 10 1 -0.000015922 0.000027383 0.000016032 11 1 0.000012920 -0.000048417 -0.000021539 12 1 0.000042985 0.000041375 -0.000031981 13 1 -0.000008551 -0.000050003 -0.000052499 14 1 0.000030202 0.000051900 0.000011944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753849 RMS 0.000528040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191941 RMS 0.000256483 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 22 out of 101 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= -1.95D-04 DEPred=-1.93D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 9.3113D-01 4.4006D-01 Trust test= 1.01D+00 RLast= 1.47D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00373 0.01369 0.03697 0.04183 Eigenvalues --- 0.04822 0.05384 0.05454 0.05474 0.05606 Eigenvalues --- 0.07302 0.08910 0.10555 0.13020 0.13369 Eigenvalues --- 0.14851 0.15436 0.16013 0.16404 0.17172 Eigenvalues --- 0.20888 0.23067 0.27035 0.30970 0.31903 Eigenvalues --- 0.33021 0.33947 0.34128 0.34188 0.34277 Eigenvalues --- 0.34412 0.34620 0.34825 0.35043 0.35283 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.04072639D-07 EMin= 2.23709009D-03 Quartic linear search produced a step of 0.03816. Iteration 1 RMS(Cart)= 0.00243201 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89290 0.00004 -0.00001 0.00015 0.00014 2.89305 R2 2.06489 0.00001 0.00000 0.00003 0.00003 2.06492 R3 2.06527 0.00001 0.00001 -0.00002 -0.00001 2.06527 R4 2.06690 -0.00003 -0.00001 -0.00007 -0.00008 2.06682 R5 2.90188 0.00009 0.00003 0.00034 0.00037 2.90224 R6 2.07108 -0.00005 -0.00001 -0.00009 -0.00010 2.07098 R7 2.06931 -0.00003 0.00000 -0.00012 -0.00012 2.06919 R8 2.89314 -0.00003 0.00000 -0.00005 -0.00004 2.89310 R9 2.06933 -0.00003 0.00000 -0.00015 -0.00014 2.06919 R10 2.07104 -0.00004 -0.00001 -0.00006 -0.00007 2.07097 R11 2.06490 -0.00000 0.00000 0.00001 0.00001 2.06492 R12 2.06530 -0.00000 0.00002 -0.00004 -0.00002 2.06528 R13 2.06685 -0.00001 -0.00001 -0.00002 -0.00003 2.06682 A1 1.94141 0.00004 0.00004 0.00024 0.00027 1.94168 A2 1.95383 -0.00004 -0.00000 -0.00046 -0.00046 1.95337 A3 1.93478 -0.00002 -0.00004 0.00011 0.00007 1.93485 A4 1.87398 -0.00001 0.00001 -0.00010 -0.00009 1.87389 A5 1.87889 -0.00001 0.00001 0.00001 0.00002 1.87891 A6 1.87759 0.00003 -0.00002 0.00022 0.00020 1.87779 A7 1.99079 -0.00004 -0.00007 -0.00027 -0.00034 1.99045 A8 1.91739 -0.00049 -0.00084 0.00000 -0.00084 1.91655 A9 1.89368 0.00051 0.00085 0.00000 0.00085 1.89453 A10 1.90644 0.00005 0.00008 -0.00021 -0.00014 1.90630 A11 1.89947 -0.00001 0.00002 0.00048 0.00050 1.89997 A12 1.85077 -0.00001 -0.00001 0.00002 0.00001 1.85078 A13 1.99096 -0.00008 -0.00007 -0.00040 -0.00048 1.99049 A14 1.89919 0.00004 0.00001 0.00076 0.00076 1.89995 A15 1.90637 0.00005 0.00008 -0.00018 -0.00011 1.90627 A16 1.89389 0.00049 0.00086 -0.00021 0.00065 1.89454 A17 1.91736 -0.00047 -0.00084 0.00001 -0.00083 1.91653 A18 1.85074 -0.00002 -0.00001 0.00006 0.00006 1.85080 A19 1.94157 0.00001 0.00004 0.00006 0.00011 1.94168 A20 1.95400 -0.00006 0.00000 -0.00055 -0.00055 1.95345 A21 1.93459 0.00001 -0.00005 0.00028 0.00024 1.93482 A22 1.87389 0.00002 0.00001 -0.00006 -0.00005 1.87384 A23 1.87889 -0.00000 0.00001 0.00001 0.00003 1.87892 A24 1.87753 0.00003 -0.00002 0.00026 0.00024 1.87777 D1 3.13031 0.00024 0.00086 0.00349 0.00434 3.13465 D2 -1.00590 -0.00010 0.00025 0.00302 0.00327 -1.00263 D3 1.01010 -0.00010 0.00027 0.00304 0.00331 1.01341 D4 -1.05628 0.00023 0.00089 0.00321 0.00410 -1.05218 D5 1.09069 -0.00011 0.00029 0.00274 0.00303 1.09372 D6 3.10670 -0.00010 0.00030 0.00276 0.00306 3.10976 D7 1.04034 0.00023 0.00084 0.00325 0.00409 1.04443 D8 -3.09587 -0.00011 0.00023 0.00278 0.00302 -3.09285 D9 -1.07987 -0.00011 0.00025 0.00281 0.00306 -1.07681 D10 1.31947 -0.00119 0.00000 0.00000 0.00000 1.31947 D11 -2.84653 -0.00059 0.00106 0.00001 0.00107 -2.84546 D12 -0.83348 -0.00056 0.00109 0.00041 0.00150 -0.83198 D13 -0.83345 -0.00056 0.00109 0.00035 0.00144 -0.83200 D14 1.28374 0.00004 0.00215 0.00036 0.00252 1.28626 D15 -2.98639 0.00007 0.00218 0.00076 0.00294 -2.98345 D16 -2.84672 -0.00057 0.00105 0.00018 0.00123 -2.84549 D17 -0.72953 0.00003 0.00211 0.00019 0.00231 -0.72723 D18 1.28352 0.00006 0.00214 0.00059 0.00273 1.28625 D19 3.13015 0.00025 0.00086 0.00312 0.00397 3.13413 D20 -1.05633 0.00023 0.00090 0.00271 0.00361 -1.05272 D21 1.04019 0.00024 0.00084 0.00287 0.00371 1.04391 D22 1.01003 -0.00010 0.00027 0.00257 0.00284 1.01287 D23 3.10674 -0.00012 0.00032 0.00216 0.00247 3.10922 D24 -1.07992 -0.00011 0.00026 0.00232 0.00258 -1.07735 D25 -1.00605 -0.00010 0.00025 0.00260 0.00286 -1.00319 D26 1.09066 -0.00011 0.00029 0.00220 0.00249 1.09315 D27 -3.09601 -0.00011 0.00024 0.00236 0.00260 -3.09341 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007179 0.001800 NO RMS Displacement 0.002432 0.001200 NO Predicted change in Energy=-6.083366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246554 -0.394308 0.029871 2 6 0 0.099830 0.232926 1.382780 3 6 0 1.443365 -0.232981 1.962890 4 6 0 2.665670 0.394350 1.287413 5 1 0 3.594455 0.037860 1.739388 6 1 0 2.709558 0.156997 0.221503 7 1 0 2.647088 1.483724 1.382929 8 1 0 -1.212172 -0.037439 -0.336506 9 1 0 0.499539 -0.157246 -0.732731 10 1 0 -0.303801 -1.483662 0.108889 11 1 0 1.471710 0.010739 3.030012 12 1 0 1.504108 -1.325400 1.900008 13 1 0 0.103854 1.325357 1.295560 14 1 0 -0.696355 -0.010917 2.093828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530936 0.000000 3 C 2.572627 1.535801 0.000000 4 C 3.268706 2.572681 1.530961 0.000000 5 H 4.226412 3.518185 2.179563 1.092707 0.000000 6 H 3.013180 2.857448 2.188094 1.092899 1.761026 7 H 3.705527 2.837784 2.175403 1.093711 1.764962 8 H 1.092707 2.179539 3.518144 4.226253 5.236284 9 H 1.092893 2.188010 2.857081 3.012866 3.965847 10 H 1.093715 2.175405 2.837976 3.705888 4.491097 11 H 3.480997 2.155179 1.094967 2.146940 2.484450 12 H 2.725648 2.160533 1.095912 2.163802 2.500766 13 H 2.163793 1.095915 2.160564 2.725755 3.746856 14 H 2.146912 1.094970 2.155194 3.481057 4.305701 6 7 8 9 10 6 H 0.000000 7 H 1.764375 0.000000 8 H 3.965999 4.490466 0.000000 9 H 2.427651 3.432312 1.761052 0.000000 10 H 3.432896 4.374506 1.764958 1.764387 0.000000 11 H 3.072683 2.502815 4.305692 3.889932 3.730768 12 H 2.543224 3.076517 3.746867 3.050419 2.549840 13 H 3.050960 2.549657 2.500555 2.543352 3.076517 14 H 3.890249 3.730675 2.484612 3.072623 2.502611 11 12 13 14 11 H 0.000000 12 H 1.750208 0.000000 13 H 2.570521 3.058199 0.000000 14 H 2.361655 2.570500 1.750199 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9389781 4.5038039 3.9805845 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8937693339 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.79D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000126 -0.000608 0.000263 Rot= 1.000000 0.000040 0.000001 -0.000116 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507376345 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567647 0.000917699 -0.000585604 2 6 -0.000795867 -0.001674455 0.000477649 3 6 0.000196631 0.001674361 0.000910408 4 6 0.000032368 -0.000917504 -0.000810657 5 1 -0.000002605 0.000000215 0.000000671 6 1 -0.000004008 -0.000003559 0.000001164 7 1 0.000000031 -0.000000981 0.000003431 8 1 0.000001504 -0.000001906 -0.000002103 9 1 0.000002648 0.000002811 0.000001618 10 1 -0.000000669 0.000002429 0.000001770 11 1 0.000003095 -0.000003966 -0.000004072 12 1 -0.000002749 0.000001707 0.000004915 13 1 -0.000001135 -0.000002392 0.000003623 14 1 0.000003109 0.000005541 -0.000002813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674455 RMS 0.000496270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109816 RMS 0.000237380 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 22 out of 101 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= -6.31D-07 DEPred=-6.08D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.53D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00220 0.00373 0.01375 0.03698 0.04189 Eigenvalues --- 0.04822 0.05385 0.05455 0.05476 0.05605 Eigenvalues --- 0.07306 0.08900 0.10572 0.13011 0.13323 Eigenvalues --- 0.14811 0.15314 0.16010 0.16399 0.17160 Eigenvalues --- 0.20714 0.23051 0.27039 0.30959 0.31836 Eigenvalues --- 0.33026 0.33895 0.34127 0.34189 0.34277 Eigenvalues --- 0.34411 0.34623 0.34808 0.35043 0.35283 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.70160834D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03191 -0.03191 Iteration 1 RMS(Cart)= 0.00011115 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89305 0.00001 0.00000 0.00002 0.00003 2.89308 R2 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R3 2.06527 0.00000 -0.00000 -0.00000 -0.00000 2.06527 R4 2.06682 -0.00000 -0.00000 -0.00001 -0.00001 2.06681 R5 2.90224 0.00001 0.00001 0.00002 0.00003 2.90227 R6 2.07098 -0.00000 -0.00000 -0.00001 -0.00001 2.07097 R7 2.06919 -0.00001 -0.00000 -0.00001 -0.00001 2.06918 R8 2.89310 -0.00000 -0.00000 0.00001 0.00001 2.89310 R9 2.06919 -0.00001 -0.00000 -0.00001 -0.00002 2.06917 R10 2.07097 -0.00000 -0.00000 -0.00000 -0.00001 2.07097 R11 2.06492 -0.00000 0.00000 -0.00001 -0.00001 2.06491 R12 2.06528 0.00000 -0.00000 -0.00000 -0.00000 2.06528 R13 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06681 A1 1.94168 0.00000 0.00001 0.00002 0.00003 1.94171 A2 1.95337 -0.00001 -0.00001 -0.00003 -0.00004 1.95333 A3 1.93485 -0.00000 0.00000 -0.00002 -0.00002 1.93483 A4 1.87389 0.00000 -0.00000 0.00001 0.00001 1.87390 A5 1.87891 -0.00000 0.00000 -0.00000 -0.00000 1.87891 A6 1.87779 0.00000 0.00001 0.00003 0.00003 1.87782 A7 1.99045 -0.00000 -0.00001 -0.00003 -0.00004 1.99040 A8 1.91655 -0.00044 -0.00003 0.00005 0.00003 1.91658 A9 1.89453 0.00045 0.00003 0.00001 0.00003 1.89456 A10 1.90630 0.00002 -0.00000 -0.00000 -0.00001 1.90630 A11 1.89997 -0.00001 0.00002 0.00001 0.00002 1.89999 A12 1.85078 -0.00001 0.00000 -0.00003 -0.00003 1.85075 A13 1.99049 -0.00001 -0.00002 -0.00004 -0.00005 1.99043 A14 1.89995 -0.00000 0.00002 0.00003 0.00006 1.90001 A15 1.90627 0.00002 -0.00000 -0.00000 -0.00001 1.90626 A16 1.89454 0.00044 0.00002 -0.00002 0.00000 1.89454 A17 1.91653 -0.00043 -0.00003 0.00006 0.00003 1.91656 A18 1.85080 -0.00001 0.00000 -0.00003 -0.00003 1.85077 A19 1.94168 0.00000 0.00000 0.00000 0.00001 1.94169 A20 1.95345 -0.00001 -0.00002 -0.00003 -0.00005 1.95340 A21 1.93482 -0.00000 0.00001 -0.00001 -0.00001 1.93482 A22 1.87384 0.00000 -0.00000 0.00002 0.00001 1.87386 A23 1.87892 0.00000 0.00000 0.00000 0.00000 1.87892 A24 1.87777 0.00000 0.00001 0.00003 0.00004 1.87781 D1 3.13465 0.00021 0.00014 -0.00006 0.00008 3.13474 D2 -1.00263 -0.00011 0.00010 -0.00004 0.00006 -1.00257 D3 1.01341 -0.00010 0.00011 -0.00005 0.00006 1.01347 D4 -1.05218 0.00021 0.00013 -0.00005 0.00008 -1.05210 D5 1.09372 -0.00011 0.00010 -0.00003 0.00006 1.09378 D6 3.10976 -0.00010 0.00010 -0.00004 0.00006 3.10982 D7 1.04443 0.00021 0.00013 -0.00005 0.00008 1.04451 D8 -3.09285 -0.00011 0.00010 -0.00003 0.00006 -3.09279 D9 -1.07681 -0.00010 0.00010 -0.00004 0.00006 -1.07675 D10 1.31947 -0.00111 0.00000 0.00000 0.00000 1.31947 D11 -2.84546 -0.00055 0.00003 -0.00002 0.00001 -2.84545 D12 -0.83198 -0.00055 0.00005 -0.00004 0.00000 -0.83198 D13 -0.83200 -0.00055 0.00005 -0.00005 0.00000 -0.83200 D14 1.28626 0.00001 0.00008 -0.00007 0.00001 1.28627 D15 -2.98345 0.00001 0.00009 -0.00009 0.00000 -2.98345 D16 -2.84549 -0.00055 0.00004 -0.00001 0.00003 -2.84546 D17 -0.72723 0.00001 0.00007 -0.00003 0.00004 -0.72719 D18 1.28625 0.00001 0.00009 -0.00005 0.00003 1.28629 D19 3.13413 0.00021 0.00013 0.00008 0.00020 3.13433 D20 -1.05272 0.00021 0.00012 0.00008 0.00019 -1.05252 D21 1.04391 0.00021 0.00012 0.00008 0.00020 1.04411 D22 1.01287 -0.00010 0.00009 0.00007 0.00016 1.01303 D23 3.10922 -0.00010 0.00008 0.00007 0.00015 3.10937 D24 -1.07735 -0.00010 0.00008 0.00008 0.00016 -1.07719 D25 -1.00319 -0.00011 0.00009 0.00009 0.00018 -1.00301 D26 1.09315 -0.00011 0.00008 0.00009 0.00017 1.09332 D27 -3.09341 -0.00011 0.00008 0.00009 0.00018 -3.09323 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.198282D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.2499 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9199 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.859 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.366 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6535 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.0442 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.8101 -DE/DX = -0.0004 ! ! A9 A(1,2,14) 108.5485 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 109.2232 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.86 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0417 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0464 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8591 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2209 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5491 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.8092 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 106.0429 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2501 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9245 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8573 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3632 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6541 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5882 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6025 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) -57.4464 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 58.0643 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -60.2857 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 62.6654 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 178.1761 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.8415 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -177.2074 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -61.6967 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 75.5999 -DE/DX = -0.0011 ! ! D11 D(1,2,3,11) -163.0328 -DE/DX = -0.0005 ! ! D12 D(1,2,3,12) -47.669 -DE/DX = -0.0005 ! ! D13 D(13,2,3,4) -47.6702 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) 73.6971 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -170.939 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -163.0344 -DE/DX = -0.0005 ! ! D17 D(14,2,3,11) -41.6671 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 73.6967 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5722 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -60.3162 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 59.8115 -DE/DX = 0.0002 ! ! D22 D(11,3,4,5) 58.0333 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 178.1449 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -61.7274 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -57.4787 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 62.6329 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -177.2394 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924983 RMS(Int)= 0.00637329 Iteration 2 RMS(Cart)= 0.00004690 RMS(Int)= 0.00637321 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637321 Iteration 1 RMS(Cart)= 0.00608292 RMS(Int)= 0.00419641 Iteration 2 RMS(Cart)= 0.00400211 RMS(Int)= 0.00464442 Iteration 3 RMS(Cart)= 0.00263389 RMS(Int)= 0.00533885 Iteration 4 RMS(Cart)= 0.00173381 RMS(Int)= 0.00591131 Iteration 5 RMS(Cart)= 0.00114149 RMS(Int)= 0.00632438 Iteration 6 RMS(Cart)= 0.00075160 RMS(Int)= 0.00660900 Iteration 7 RMS(Cart)= 0.00049492 RMS(Int)= 0.00680117 Iteration 8 RMS(Cart)= 0.00032591 RMS(Int)= 0.00692960 Iteration 9 RMS(Cart)= 0.00021462 RMS(Int)= 0.00701495 Iteration 10 RMS(Cart)= 0.00014134 RMS(Int)= 0.00707147 Iteration 11 RMS(Cart)= 0.00009308 RMS(Int)= 0.00710884 Iteration 12 RMS(Cart)= 0.00006130 RMS(Int)= 0.00713350 Iteration 13 RMS(Cart)= 0.00004037 RMS(Int)= 0.00714977 Iteration 14 RMS(Cart)= 0.00002659 RMS(Int)= 0.00716049 Iteration 15 RMS(Cart)= 0.00001751 RMS(Int)= 0.00716756 Iteration 16 RMS(Cart)= 0.00001153 RMS(Int)= 0.00717221 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00717528 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00717730 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00717863 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00717951 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718008 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264085 -0.406516 0.031679 2 6 0 0.110036 0.242438 1.366909 3 6 0 1.447911 -0.242478 1.944593 4 6 0 2.676362 0.406551 1.301429 5 1 0 3.600521 0.044229 1.758223 6 1 0 2.736584 0.194330 0.230988 7 1 0 2.650664 1.493316 1.422015 8 1 0 -1.230088 -0.043920 -0.328007 9 1 0 0.474049 -0.194522 -0.745953 10 1 0 -0.334594 -1.493260 0.133075 11 1 0 1.480011 -0.004516 3.012901 12 1 0 1.494460 -1.335251 1.875900 13 1 0 0.128033 1.335221 1.286017 14 1 0 -0.689570 0.004377 2.076066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530996 0.000000 3 C 2.572368 1.535829 0.000000 4 C 3.304478 2.572401 1.531009 0.000000 5 H 4.256678 3.517940 2.179602 1.092707 0.000000 6 H 3.066718 2.862059 2.188131 1.092935 1.761069 7 H 3.746754 2.832406 2.175474 1.093737 1.764969 8 H 1.092708 2.179604 3.517927 4.256564 5.262596 9 H 1.092930 2.188065 2.861773 3.066471 4.012820 10 H 1.093738 2.175475 2.832556 3.747024 4.526601 11 H 3.477235 2.155715 1.094961 2.128232 2.464378 12 H 2.712228 2.159816 1.095919 2.181922 2.520378 13 H 2.181919 1.095920 2.159846 2.712313 3.734677 14 H 2.128236 1.094964 2.155701 3.477255 4.302034 6 7 8 9 10 6 H 0.000000 7 H 1.764452 0.000000 8 H 4.012945 4.526137 0.000000 9 H 2.494931 3.505216 1.761092 0.000000 10 H 3.505664 4.415062 1.764963 1.764459 0.000000 11 H 3.059012 2.478881 4.302076 3.895773 3.715178 12 H 2.566753 3.089274 3.734689 3.035888 2.531372 13 H 3.036322 2.531237 2.520237 2.566855 3.089272 14 H 3.896014 3.715090 2.464560 3.058981 2.478737 11 12 13 14 11 H 0.000000 12 H 1.750382 0.000000 13 H 2.569993 3.057205 0.000000 14 H 2.363223 2.569953 1.750371 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1989146 4.4289028 3.9598778 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7685571945 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.50D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002205 -0.001987 -0.005103 Rot= 1.000000 0.000153 0.000001 -0.000351 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506940704 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001959592 0.003043636 -0.002130416 2 6 -0.002642143 -0.004515743 0.002293145 3 6 0.000147084 0.004514758 0.003497038 4 6 0.000205745 -0.003042643 -0.002888465 5 1 0.000027223 -0.000028474 -0.000038522 6 1 0.000253266 0.000184313 -0.000324198 7 1 -0.000336861 -0.000255583 0.000176561 8 1 0.000010406 0.000027765 -0.000048635 9 1 0.000060742 -0.000184769 -0.000402733 10 1 0.000103315 0.000255212 0.000365674 11 1 -0.001561652 -0.000996269 0.000647734 12 1 0.001624010 0.000571052 -0.000916171 13 1 -0.000449061 -0.000570686 -0.001810411 14 1 0.000598336 0.000997431 0.001579398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004515743 RMS 0.001666805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003621228 RMS 0.000944588 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00220 0.00373 0.01375 0.03689 0.04196 Eigenvalues --- 0.04838 0.05385 0.05453 0.05475 0.05605 Eigenvalues --- 0.07301 0.08909 0.10568 0.13018 0.13324 Eigenvalues --- 0.14835 0.15312 0.16010 0.16395 0.17163 Eigenvalues --- 0.20696 0.23096 0.27038 0.30967 0.31853 Eigenvalues --- 0.33026 0.33896 0.34127 0.34189 0.34277 Eigenvalues --- 0.34411 0.34623 0.34811 0.35047 0.35285 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78536567D-04 EMin= 2.20437022D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01882668 RMS(Int)= 0.00023701 Iteration 2 RMS(Cart)= 0.00025250 RMS(Int)= 0.00005909 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005909 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000253 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89316 0.00008 0.00000 0.00029 0.00029 2.89345 R2 2.06492 0.00002 0.00000 -0.00001 -0.00001 2.06491 R3 2.06534 0.00029 0.00000 0.00037 0.00037 2.06571 R4 2.06687 -0.00023 0.00000 -0.00034 -0.00034 2.06652 R5 2.90230 0.00007 0.00000 0.00148 0.00148 2.90377 R6 2.07099 -0.00044 0.00000 -0.00041 -0.00041 2.07058 R7 2.06918 0.00037 0.00000 -0.00015 -0.00015 2.06903 R8 2.89319 0.00008 0.00000 0.00012 0.00012 2.89331 R9 2.06918 0.00037 0.00000 -0.00015 -0.00015 2.06903 R10 2.07099 -0.00044 0.00000 -0.00039 -0.00039 2.07060 R11 2.06492 0.00002 0.00000 -0.00003 -0.00003 2.06489 R12 2.06535 0.00030 0.00000 0.00037 0.00037 2.06572 R13 2.06686 -0.00023 0.00000 -0.00033 -0.00033 2.06654 A1 1.94169 0.00006 0.00000 0.00123 0.00123 1.94292 A2 1.95333 0.00059 0.00000 -0.00079 -0.00079 1.95254 A3 1.93485 -0.00069 0.00000 -0.00110 -0.00110 1.93375 A4 1.87390 -0.00020 0.00000 0.00035 0.00035 1.87425 A5 1.87888 0.00022 0.00000 0.00027 0.00027 1.87915 A6 1.87783 0.00002 0.00000 0.00009 0.00009 1.87791 A7 1.99005 -0.00034 0.00000 -0.00201 -0.00213 1.98792 A8 1.94153 -0.00235 0.00000 -0.02198 -0.02196 1.91958 A9 1.86945 0.00254 0.00000 0.02277 0.02279 1.89224 A10 1.90529 0.00123 0.00000 0.00222 0.00206 1.90735 A11 1.90063 -0.00090 0.00000 0.00091 0.00081 1.90143 A12 1.85104 -0.00013 0.00000 -0.00105 -0.00091 1.85013 A13 1.99007 -0.00034 0.00000 -0.00207 -0.00219 1.98788 A14 1.90065 -0.00090 0.00000 0.00118 0.00108 1.90173 A15 1.90525 0.00123 0.00000 0.00219 0.00203 1.90728 A16 1.86943 0.00254 0.00000 0.02253 0.02255 1.89198 A17 1.94152 -0.00235 0.00000 -0.02191 -0.02189 1.91963 A18 1.85106 -0.00013 0.00000 -0.00104 -0.00091 1.85016 A19 1.94168 0.00006 0.00000 0.00106 0.00106 1.94274 A20 1.95341 0.00059 0.00000 -0.00083 -0.00083 1.95257 A21 1.93484 -0.00069 0.00000 -0.00105 -0.00106 1.93378 A22 1.87386 -0.00020 0.00000 0.00042 0.00042 1.87429 A23 1.87890 0.00023 0.00000 0.00032 0.00032 1.87922 A24 1.87781 0.00002 0.00000 0.00014 0.00014 1.87795 D1 3.12298 0.00023 0.00000 0.02147 0.02145 -3.13875 D2 -0.99640 -0.00027 0.00000 0.00534 0.00543 -0.99097 D3 1.01907 -0.00020 0.00000 0.00566 0.00559 1.02466 D4 -1.06385 0.00042 0.00000 0.02223 0.02221 -1.04164 D5 1.09995 -0.00008 0.00000 0.00610 0.00619 1.10613 D6 3.11542 -0.00001 0.00000 0.00641 0.00634 3.12176 D7 1.03278 0.00037 0.00000 0.02106 0.02104 1.05382 D8 -3.08660 -0.00013 0.00000 0.00492 0.00501 -3.08159 D9 -1.07113 -0.00006 0.00000 0.00524 0.00517 -1.06596 D10 1.38230 -0.00362 0.00000 0.00000 0.00000 1.38230 D11 -2.81449 -0.00125 0.00000 0.02813 0.02813 -2.78636 D12 -0.80086 -0.00123 0.00000 0.02873 0.02875 -0.77212 D13 -0.80089 -0.00123 0.00000 0.02874 0.02876 -0.77213 D14 1.28551 0.00114 0.00000 0.05687 0.05688 1.34239 D15 -2.98405 0.00116 0.00000 0.05747 0.05750 -2.92655 D16 -2.81450 -0.00125 0.00000 0.02829 0.02828 -2.78622 D17 -0.72810 0.00112 0.00000 0.05642 0.05640 -0.67169 D18 1.28553 0.00114 0.00000 0.05701 0.05702 1.34255 D19 3.12258 0.00023 0.00000 0.02307 0.02305 -3.13756 D20 -1.06428 0.00042 0.00000 0.02378 0.02376 -1.04052 D21 1.03238 0.00037 0.00000 0.02267 0.02265 1.05503 D22 1.01863 -0.00020 0.00000 0.00712 0.00705 1.02568 D23 3.11497 -0.00001 0.00000 0.00782 0.00775 3.12272 D24 -1.07157 -0.00006 0.00000 0.00672 0.00665 -1.06492 D25 -0.99685 -0.00027 0.00000 0.00689 0.00698 -0.98986 D26 1.09949 -0.00008 0.00000 0.00760 0.00769 1.10717 D27 -3.08705 -0.00013 0.00000 0.00649 0.00658 -3.08046 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.050428 0.001800 NO RMS Displacement 0.018861 0.001200 NO Predicted change in Energy=-1.933193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262180 -0.412009 0.035129 2 6 0 0.107763 0.240951 1.369746 3 6 0 1.447284 -0.240795 1.948345 4 6 0 2.672473 0.411925 1.302544 5 1 0 3.600050 0.036853 1.741746 6 1 0 2.718163 0.218043 0.227715 7 1 0 2.653697 1.496346 1.442402 8 1 0 -1.218388 -0.037908 -0.338657 9 1 0 0.488422 -0.217393 -0.735352 10 1 0 -0.350026 -1.496516 0.144649 11 1 0 1.468046 -0.028098 3.022169 12 1 0 1.510659 -1.330678 1.854940 13 1 0 0.132326 1.330801 1.259332 14 1 0 -0.687995 0.028477 2.091127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531149 0.000000 3 C 2.571376 1.536610 0.000000 4 C 3.301121 2.571281 1.531075 0.000000 5 H 4.246273 3.517969 2.180407 1.092692 0.000000 6 H 3.052295 2.849377 2.187746 1.093130 1.761488 7 H 3.758268 2.839556 2.174643 1.093565 1.765024 8 H 1.092704 2.180614 3.518145 4.246727 5.248905 9 H 1.093125 2.187788 2.849946 3.052726 3.985333 10 H 1.093556 2.174678 2.839097 3.757441 4.528248 11 H 3.473252 2.157142 1.094884 2.145082 2.487799 12 H 2.701597 2.161840 1.095713 2.166014 2.499702 13 H 2.166032 1.095704 2.161889 2.701583 3.732577 14 H 2.145338 1.094883 2.156921 3.472988 4.302263 6 7 8 9 10 6 H 0.000000 7 H 1.764562 0.000000 8 H 3.985313 4.529807 0.000000 9 H 2.467559 3.516807 1.761472 0.000000 10 H 3.515735 4.434381 1.764986 1.764526 0.000000 11 H 3.071213 2.495068 4.302578 3.887732 3.706988 12 H 2.550385 3.077140 3.732402 2.998997 2.532735 13 H 2.998169 2.533423 2.500272 2.549994 3.077158 14 H 3.887178 3.707073 2.487886 3.071383 2.495717 11 12 13 14 11 H 0.000000 12 H 1.749558 0.000000 13 H 2.595834 3.055818 0.000000 14 H 2.349160 2.595606 1.749531 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1701224 4.4371123 3.9660364 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7959850591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.64D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001291 -0.004004 0.003045 Rot= 1.000000 0.000321 0.000015 -0.000698 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507138468 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814913 0.001309424 -0.000741406 2 6 -0.001139022 -0.002298012 0.000740099 3 6 0.000245392 0.002294797 0.001320291 4 6 0.000009538 -0.001311969 -0.001119332 5 1 0.000028439 -0.000013261 -0.000008287 6 1 0.000016190 0.000026277 -0.000014522 7 1 -0.000001882 0.000000751 -0.000022666 8 1 -0.000003907 0.000025419 -0.000011180 9 1 0.000005958 -0.000025479 -0.000008417 10 1 0.000012093 -0.000009316 -0.000012392 11 1 -0.000059681 -0.000006765 0.000042016 12 1 0.000077248 0.000019519 -0.000092123 13 1 0.000010976 -0.000012418 -0.000116318 14 1 -0.000016254 0.000001033 0.000044236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298012 RMS 0.000692459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001566252 RMS 0.000336001 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 23 out of 101 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= -1.98D-04 DEPred=-1.93D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 9.3113D-01 4.4234D-01 Trust test= 1.02D+00 RLast= 1.47D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00374 0.01349 0.03704 0.04188 Eigenvalues --- 0.04825 0.05386 0.05461 0.05483 0.05603 Eigenvalues --- 0.07309 0.08882 0.10490 0.12999 0.13314 Eigenvalues --- 0.14837 0.15291 0.16009 0.16398 0.17162 Eigenvalues --- 0.20730 0.23054 0.27047 0.30959 0.31837 Eigenvalues --- 0.33010 0.33900 0.34127 0.34185 0.34277 Eigenvalues --- 0.34411 0.34625 0.34809 0.35043 0.35284 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75461028D-07 EMin= 2.20507505D-03 Quartic linear search produced a step of 0.04876. Iteration 1 RMS(Cart)= 0.00170451 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89345 -0.00008 0.00001 -0.00027 -0.00026 2.89319 R2 2.06491 0.00002 -0.00000 0.00005 0.00005 2.06496 R3 2.06571 0.00001 0.00002 0.00000 0.00002 2.06572 R4 2.06652 0.00001 -0.00002 0.00004 0.00002 2.06655 R5 2.90377 -0.00000 0.00007 0.00001 0.00008 2.90385 R6 2.07058 -0.00000 -0.00002 0.00006 0.00004 2.07062 R7 2.06903 0.00004 -0.00001 0.00005 0.00004 2.06907 R8 2.89331 -0.00002 0.00001 -0.00010 -0.00009 2.89322 R9 2.06903 0.00004 -0.00001 0.00004 0.00004 2.06907 R10 2.07060 -0.00001 -0.00002 0.00004 0.00002 2.07062 R11 2.06489 0.00003 -0.00000 0.00007 0.00006 2.06495 R12 2.06572 0.00001 0.00002 0.00001 0.00003 2.06575 R13 2.06654 -0.00000 -0.00002 0.00002 0.00000 2.06654 A1 1.94292 -0.00001 0.00006 -0.00007 -0.00001 1.94291 A2 1.95254 0.00002 -0.00004 -0.00008 -0.00012 1.95242 A3 1.93375 0.00001 -0.00005 0.00040 0.00034 1.93409 A4 1.87425 -0.00000 0.00002 -0.00011 -0.00010 1.87416 A5 1.87915 0.00001 0.00001 0.00013 0.00014 1.87929 A6 1.87791 -0.00002 0.00000 -0.00027 -0.00026 1.87765 A7 1.98792 0.00002 -0.00010 0.00011 -0.00000 1.98792 A8 1.91958 -0.00067 -0.00107 -0.00028 -0.00135 1.91823 A9 1.89224 0.00063 0.00111 -0.00038 0.00073 1.89297 A10 1.90735 0.00005 0.00010 -0.00021 -0.00011 1.90724 A11 1.90143 -0.00003 0.00004 0.00035 0.00038 1.90182 A12 1.85013 0.00002 -0.00004 0.00044 0.00040 1.85053 A13 1.98788 0.00004 -0.00011 0.00019 0.00007 1.98796 A14 1.90173 -0.00006 0.00005 0.00006 0.00011 1.90184 A15 1.90728 0.00005 0.00010 -0.00019 -0.00010 1.90717 A16 1.89198 0.00065 0.00110 -0.00014 0.00096 1.89294 A17 1.91963 -0.00069 -0.00107 -0.00032 -0.00139 1.91825 A18 1.85016 0.00002 -0.00004 0.00044 0.00040 1.85056 A19 1.94274 0.00001 0.00005 0.00007 0.00012 1.94286 A20 1.95257 0.00003 -0.00004 -0.00001 -0.00005 1.95252 A21 1.93378 0.00000 -0.00005 0.00035 0.00029 1.93408 A22 1.87429 -0.00002 0.00002 -0.00018 -0.00016 1.87413 A23 1.87922 -0.00000 0.00002 0.00006 0.00008 1.87930 A24 1.87795 -0.00003 0.00001 -0.00032 -0.00031 1.87764 D1 -3.13875 0.00030 0.00105 0.00239 0.00343 -3.13531 D2 -0.99097 -0.00014 0.00026 0.00199 0.00226 -0.98872 D3 1.02466 -0.00013 0.00027 0.00214 0.00241 1.02707 D4 -1.04164 0.00030 0.00108 0.00214 0.00322 -1.03842 D5 1.10613 -0.00014 0.00030 0.00173 0.00204 1.10817 D6 3.12176 -0.00013 0.00031 0.00189 0.00220 3.12396 D7 1.05382 0.00029 0.00103 0.00201 0.00304 1.05685 D8 -3.08159 -0.00015 0.00024 0.00161 0.00186 -3.07973 D9 -1.06596 -0.00014 0.00025 0.00177 0.00202 -1.06395 D10 1.38230 -0.00157 0.00000 0.00000 0.00000 1.38230 D11 -2.78636 -0.00075 0.00137 -0.00002 0.00136 -2.78501 D12 -0.77212 -0.00073 0.00140 0.00043 0.00183 -0.77029 D13 -0.77213 -0.00074 0.00140 0.00044 0.00184 -0.77029 D14 1.34239 0.00008 0.00277 0.00043 0.00320 1.34559 D15 -2.92655 0.00010 0.00280 0.00087 0.00368 -2.92287 D16 -2.78622 -0.00077 0.00138 -0.00016 0.00122 -2.78500 D17 -0.67169 0.00004 0.00275 -0.00018 0.00257 -0.66912 D18 1.34255 0.00006 0.00278 0.00027 0.00305 1.34560 D19 -3.13756 0.00029 0.00112 0.00134 0.00247 -3.13509 D20 -1.04052 0.00029 0.00116 0.00116 0.00232 -1.03820 D21 1.05503 0.00028 0.00110 0.00099 0.00209 1.05712 D22 1.02568 -0.00013 0.00034 0.00125 0.00159 1.02727 D23 3.12272 -0.00012 0.00038 0.00107 0.00144 3.12416 D24 -1.06492 -0.00014 0.00032 0.00089 0.00121 -1.06370 D25 -0.98986 -0.00014 0.00034 0.00098 0.00133 -0.98854 D26 1.10717 -0.00014 0.00037 0.00080 0.00118 1.10835 D27 -3.08046 -0.00015 0.00032 0.00062 0.00095 -3.07951 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005558 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-6.054058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262175 -0.412570 0.035561 2 6 0 0.107538 0.240594 1.369985 3 6 0 1.447331 -0.240557 1.948560 4 6 0 2.672238 0.412545 1.302726 5 1 0 3.600125 0.036087 1.740166 6 1 0 2.716696 0.220518 0.227496 7 1 0 2.654419 1.496780 1.444171 8 1 0 -1.216911 -0.036333 -0.339907 9 1 0 0.489981 -0.220334 -0.734017 10 1 0 -0.352656 -1.496831 0.145488 11 1 0 1.467609 -0.029068 3.022652 12 1 0 1.511865 -1.330239 1.853483 13 1 0 0.132446 1.330272 1.257761 14 1 0 -0.688210 0.029136 2.091709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531012 0.000000 3 C 2.571296 1.536653 0.000000 4 C 3.301105 2.571337 1.531026 0.000000 5 H 4.245507 3.518099 2.180477 1.092725 0.000000 6 H 3.051444 2.848402 2.187679 1.093148 1.761429 7 H 3.759829 2.840794 2.174813 1.093567 1.765105 8 H 1.092727 2.180501 3.518093 4.245611 5.247455 9 H 1.093134 2.187588 2.848359 3.051409 3.982502 10 H 1.093569 2.174814 2.840642 3.759641 4.529604 11 H 3.473030 2.157271 1.094903 2.145763 2.489305 12 H 2.700773 2.161810 1.095724 2.164970 2.498103 13 H 2.164947 1.095725 2.161859 2.700886 3.732616 14 H 2.145777 1.094904 2.157259 3.473055 4.302726 6 7 8 9 10 6 H 0.000000 7 H 1.764376 0.000000 8 H 3.982611 4.529963 0.000000 9 H 2.465181 3.518206 1.761437 0.000000 10 H 3.518087 4.437430 1.765106 1.764373 0.000000 11 H 3.071712 2.495663 4.302733 3.886502 3.707528 12 H 2.549569 3.076525 3.732476 2.995211 2.534056 13 H 2.995221 2.534328 2.498183 2.549390 3.076522 14 H 3.886555 3.707621 2.489291 3.071660 2.495786 11 12 13 14 11 H 0.000000 12 H 1.749846 0.000000 13 H 2.597173 3.055487 0.000000 14 H 2.348957 2.597111 1.749829 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1713754 4.4371618 3.9661737 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7982468768 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.65D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000158 -0.000433 0.000337 Rot= 1.000000 0.000024 -0.000011 -0.000082 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507139078 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000770056 0.001194701 -0.000782652 2 6 -0.001050142 -0.002138898 0.000669745 3 6 0.000233707 0.002142386 0.001222634 4 6 0.000040751 -0.001195906 -0.001097692 5 1 0.000002448 0.000001592 0.000002514 6 1 0.000001274 0.000002613 -0.000002611 7 1 0.000000655 0.000005354 -0.000004511 8 1 -0.000001458 -0.000000215 -0.000000350 9 1 0.000003563 -0.000004832 -0.000002121 10 1 0.000000501 -0.000005644 -0.000003609 11 1 0.000000740 0.000000675 0.000001840 12 1 -0.000000531 -0.000001735 -0.000003366 13 1 0.000001187 0.000002342 -0.000000192 14 1 -0.000002750 -0.000002433 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142386 RMS 0.000646149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463593 RMS 0.000312976 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 23 out of 101 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= -6.10D-07 DEPred=-6.05D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.19D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00223 0.00371 0.01342 0.03705 0.04170 Eigenvalues --- 0.04825 0.05390 0.05454 0.05481 0.05601 Eigenvalues --- 0.07300 0.08882 0.10529 0.12988 0.13230 Eigenvalues --- 0.14839 0.15329 0.16010 0.16398 0.17158 Eigenvalues --- 0.20760 0.23050 0.27096 0.30911 0.31807 Eigenvalues --- 0.33017 0.33888 0.34126 0.34179 0.34276 Eigenvalues --- 0.34411 0.34614 0.34807 0.35045 0.35298 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.51958226D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98253 0.01747 Iteration 1 RMS(Cart)= 0.00013354 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89319 -0.00000 0.00000 -0.00002 -0.00001 2.89318 R2 2.06496 0.00000 -0.00000 0.00001 0.00000 2.06496 R3 2.06572 0.00000 -0.00000 0.00001 0.00001 2.06573 R4 2.06655 0.00001 -0.00000 0.00001 0.00001 2.06656 R5 2.90385 -0.00001 -0.00000 -0.00003 -0.00003 2.90383 R6 2.07062 0.00000 -0.00000 0.00001 0.00001 2.07063 R7 2.06907 0.00000 -0.00000 0.00001 0.00001 2.06908 R8 2.89322 -0.00000 0.00000 -0.00002 -0.00001 2.89321 R9 2.06907 0.00000 -0.00000 0.00001 0.00000 2.06907 R10 2.07062 0.00000 -0.00000 0.00001 0.00001 2.07062 R11 2.06495 0.00000 -0.00000 0.00001 0.00001 2.06496 R12 2.06575 0.00000 -0.00000 0.00001 0.00001 2.06576 R13 2.06654 0.00000 -0.00000 0.00001 0.00001 2.06655 A1 1.94291 -0.00000 0.00000 0.00002 0.00002 1.94292 A2 1.95242 0.00000 0.00000 0.00001 0.00001 1.95243 A3 1.93409 0.00000 -0.00001 0.00002 0.00001 1.93411 A4 1.87416 0.00000 0.00000 0.00001 0.00001 1.87417 A5 1.87929 -0.00000 -0.00000 -0.00001 -0.00001 1.87928 A6 1.87765 -0.00000 0.00000 -0.00005 -0.00005 1.87760 A7 1.98792 -0.00001 0.00000 -0.00004 -0.00004 1.98788 A8 1.91823 -0.00058 0.00002 -0.00001 0.00001 1.91824 A9 1.89297 0.00059 -0.00001 0.00001 -0.00000 1.89297 A10 1.90724 0.00002 0.00000 -0.00000 -0.00000 1.90724 A11 1.90182 -0.00001 -0.00001 0.00003 0.00003 1.90184 A12 1.85053 -0.00000 -0.00001 0.00002 0.00002 1.85054 A13 1.98796 -0.00000 -0.00000 -0.00003 -0.00004 1.98792 A14 1.90184 -0.00001 -0.00000 0.00002 0.00001 1.90185 A15 1.90717 0.00002 0.00000 0.00000 0.00000 1.90718 A16 1.89294 0.00059 -0.00002 0.00003 0.00001 1.89295 A17 1.91825 -0.00058 0.00002 -0.00003 -0.00000 1.91824 A18 1.85056 -0.00000 -0.00001 0.00003 0.00002 1.85057 A19 1.94286 0.00000 -0.00000 0.00002 0.00002 1.94288 A20 1.95252 0.00000 0.00000 0.00001 0.00001 1.95253 A21 1.93408 0.00000 -0.00001 0.00002 0.00001 1.93409 A22 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87414 A23 1.87930 -0.00000 -0.00000 -0.00001 -0.00001 1.87929 A24 1.87764 -0.00000 0.00001 -0.00005 -0.00004 1.87760 D1 -3.13531 0.00027 -0.00006 0.00015 0.00009 -3.13523 D2 -0.98872 -0.00014 -0.00004 0.00010 0.00006 -0.98866 D3 1.02707 -0.00013 -0.00004 0.00013 0.00009 1.02716 D4 -1.03842 0.00028 -0.00006 0.00018 0.00012 -1.03830 D5 1.10817 -0.00014 -0.00004 0.00013 0.00010 1.10827 D6 3.12396 -0.00013 -0.00004 0.00016 0.00012 3.12408 D7 1.05685 0.00027 -0.00005 0.00013 0.00008 1.05693 D8 -3.07973 -0.00014 -0.00003 0.00009 0.00006 -3.07968 D9 -1.06395 -0.00013 -0.00004 0.00011 0.00008 -1.06387 D10 1.38230 -0.00146 -0.00000 0.00000 0.00000 1.38230 D11 -2.78501 -0.00072 -0.00002 0.00002 -0.00000 -2.78501 D12 -0.77029 -0.00072 -0.00003 0.00006 0.00003 -0.77026 D13 -0.77029 -0.00072 -0.00003 0.00005 0.00002 -0.77027 D14 1.34559 0.00002 -0.00006 0.00007 0.00001 1.34561 D15 -2.92287 0.00002 -0.00006 0.00011 0.00005 -2.92282 D16 -2.78500 -0.00072 -0.00002 0.00001 -0.00001 -2.78502 D17 -0.66912 0.00002 -0.00004 0.00003 -0.00002 -0.66914 D18 1.34560 0.00002 -0.00005 0.00007 0.00001 1.34562 D19 -3.13509 0.00027 -0.00004 -0.00029 -0.00033 -3.13542 D20 -1.03820 0.00027 -0.00004 -0.00026 -0.00030 -1.03850 D21 1.05712 0.00027 -0.00004 -0.00030 -0.00034 1.05678 D22 1.02727 -0.00013 -0.00003 -0.00030 -0.00033 1.02694 D23 3.12416 -0.00013 -0.00003 -0.00027 -0.00030 3.12386 D24 -1.06370 -0.00013 -0.00002 -0.00032 -0.00034 -1.06404 D25 -0.98854 -0.00014 -0.00002 -0.00033 -0.00036 -0.98889 D26 1.10835 -0.00014 -0.00002 -0.00030 -0.00033 1.10803 D27 -3.07951 -0.00014 -0.00002 -0.00035 -0.00036 -3.07988 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.720123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5367 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3204 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8656 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8153 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3814 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6756 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5814 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8995 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9066 -DE/DX = -0.0006 ! ! A9 A(1,2,14) 108.4593 -DE/DX = 0.0006 ! ! A10 A(3,2,13) 109.2767 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9661 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0273 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9015 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9672 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.273 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4574 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 109.9076 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 106.029 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3176 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8712 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8144 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3798 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6758 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5808 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6403 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -56.6493 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 58.8468 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -59.4973 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 63.4937 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 178.9897 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 60.5532 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -176.4557 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -60.9597 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 79.1998 -DE/DX = -0.0015 ! ! D11 D(1,2,3,11) -159.5691 -DE/DX = -0.0007 ! ! D12 D(1,2,3,12) -44.1341 -DE/DX = -0.0007 ! ! D13 D(13,2,3,4) -44.1343 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) 77.0968 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -167.4682 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -159.5688 -DE/DX = -0.0007 ! ! D17 D(14,2,3,11) -38.3377 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 77.0973 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6273 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -59.4844 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.5685 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 58.8585 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 179.0014 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -60.9457 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.639 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 63.5039 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -176.4432 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928185 RMS(Int)= 0.00637272 Iteration 2 RMS(Cart)= 0.00004780 RMS(Int)= 0.00637264 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637264 Iteration 1 RMS(Cart)= 0.00610194 RMS(Int)= 0.00419526 Iteration 2 RMS(Cart)= 0.00401349 RMS(Int)= 0.00464323 Iteration 3 RMS(Cart)= 0.00264074 RMS(Int)= 0.00533742 Iteration 4 RMS(Cart)= 0.00173793 RMS(Int)= 0.00590955 Iteration 5 RMS(Cart)= 0.00114397 RMS(Int)= 0.00632230 Iteration 6 RMS(Cart)= 0.00075308 RMS(Int)= 0.00660664 Iteration 7 RMS(Cart)= 0.00049580 RMS(Int)= 0.00679859 Iteration 8 RMS(Cart)= 0.00032643 RMS(Int)= 0.00692685 Iteration 9 RMS(Cart)= 0.00021493 RMS(Int)= 0.00701207 Iteration 10 RMS(Cart)= 0.00014151 RMS(Int)= 0.00706849 Iteration 11 RMS(Cart)= 0.00009318 RMS(Int)= 0.00710578 Iteration 12 RMS(Cart)= 0.00006135 RMS(Int)= 0.00713040 Iteration 13 RMS(Cart)= 0.00004040 RMS(Int)= 0.00714663 Iteration 14 RMS(Cart)= 0.00002660 RMS(Int)= 0.00715732 Iteration 15 RMS(Cart)= 0.00001751 RMS(Int)= 0.00716437 Iteration 16 RMS(Cart)= 0.00001153 RMS(Int)= 0.00716902 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00717207 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00717409 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00717541 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00717629 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717686 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279913 -0.424437 0.037699 2 6 0 0.118036 0.249724 1.353474 3 6 0 1.452187 -0.249732 1.929560 4 6 0 2.682840 0.424447 1.317077 5 1 0 3.606270 0.043131 1.759729 6 1 0 2.744358 0.257168 0.238516 7 1 0 2.656780 1.505112 1.482748 8 1 0 -1.235208 -0.043041 -0.331100 9 1 0 0.463152 -0.257221 -0.746474 10 1 0 -0.382754 -1.505095 0.170255 11 1 0 1.475735 -0.043736 3.004657 12 1 0 1.503044 -1.339638 1.828789 13 1 0 0.156431 1.339639 1.247394 14 1 0 -0.680663 0.043677 2.073509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531052 0.000000 3 C 2.570959 1.536649 0.000000 4 C 3.336962 2.571006 1.531065 0.000000 5 H 4.276262 3.517882 2.180524 1.092732 0.000000 6 H 3.106626 2.853200 2.187758 1.093188 1.761474 7 H 3.799406 2.835124 2.174894 1.093601 1.765117 8 H 1.092733 2.180544 3.517869 4.276229 5.274362 9 H 1.093176 2.187665 2.852964 3.106433 4.031185 10 H 1.093604 2.174899 2.835154 3.799500 4.564618 11 H 3.468439 2.157747 1.094907 2.127023 2.469124 12 H 2.687849 2.161074 1.095736 2.183063 2.518011 13 H 2.183053 1.095738 2.161119 2.687968 3.720861 14 H 2.127029 1.094910 2.157744 3.468476 4.298401 6 7 8 9 10 6 H 0.000000 7 H 1.764411 0.000000 8 H 4.031319 4.564470 0.000000 9 H 2.537459 3.589881 1.761487 0.000000 10 H 3.590133 4.474679 1.765117 1.764409 0.000000 11 H 3.058020 2.471843 4.298429 3.891257 3.690987 12 H 2.572862 3.089248 3.720794 2.980768 2.516812 13 H 2.981097 2.516847 2.517956 2.572848 3.089248 14 H 3.891471 3.690978 2.469248 3.057966 2.471805 11 12 13 14 11 H 0.000000 12 H 1.750078 0.000000 13 H 2.596587 3.054490 0.000000 14 H 2.350474 2.596541 1.750060 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4480211 4.3635765 3.9451776 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6766173903 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.45D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002271 -0.001804 -0.005273 Rot= 1.000000 0.000134 -0.000003 -0.000323 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506639588 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002164231 0.003240633 -0.002424672 2 6 -0.002970980 -0.004877007 0.002543815 3 6 0.000190367 0.004877769 0.003907534 4 6 0.000279730 -0.003240063 -0.003241194 5 1 0.000029005 -0.000021310 -0.000030182 6 1 0.000259211 0.000191092 -0.000296096 7 1 -0.000334666 -0.000255632 0.000160488 8 1 0.000002601 0.000021503 -0.000043002 9 1 0.000038865 -0.000192192 -0.000396460 10 1 0.000112010 0.000256099 0.000353815 11 1 -0.001561625 -0.001039505 0.000609669 12 1 0.001645058 0.000606139 -0.000891063 13 1 -0.000480998 -0.000606373 -0.001807412 14 1 0.000627189 0.001038847 0.001554759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877769 RMS 0.001803693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962646 RMS 0.001005106 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00223 0.00371 0.01341 0.03695 0.04178 Eigenvalues --- 0.04841 0.05389 0.05451 0.05481 0.05601 Eigenvalues --- 0.07295 0.08891 0.10525 0.12997 0.13229 Eigenvalues --- 0.14862 0.15327 0.16010 0.16394 0.17161 Eigenvalues --- 0.20740 0.23095 0.27094 0.30919 0.31824 Eigenvalues --- 0.33017 0.33889 0.34126 0.34179 0.34277 Eigenvalues --- 0.34411 0.34613 0.34809 0.35049 0.35300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89050361D-04 EMin= 2.23390826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01812638 RMS(Int)= 0.00023678 Iteration 2 RMS(Cart)= 0.00024837 RMS(Int)= 0.00006356 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006356 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000287 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89327 0.00009 0.00000 -0.00014 -0.00014 2.89313 R2 2.06497 0.00002 0.00000 0.00010 0.00010 2.06506 R3 2.06580 0.00028 0.00000 0.00049 0.00049 2.06629 R4 2.06661 -0.00022 0.00000 -0.00007 -0.00007 2.06655 R5 2.90385 0.00016 0.00000 0.00127 0.00127 2.90511 R6 2.07064 -0.00045 0.00000 -0.00027 -0.00027 2.07037 R7 2.06908 0.00037 0.00000 0.00002 0.00002 2.06910 R8 2.89329 0.00009 0.00000 -0.00016 -0.00016 2.89313 R9 2.06908 0.00037 0.00000 -0.00001 -0.00001 2.06906 R10 2.07064 -0.00044 0.00000 -0.00029 -0.00029 2.07035 R11 2.06497 0.00002 0.00000 0.00014 0.00014 2.06511 R12 2.06583 0.00028 0.00000 0.00045 0.00045 2.06628 R13 2.06661 -0.00022 0.00000 -0.00009 -0.00009 2.06652 A1 1.94291 0.00005 0.00000 0.00118 0.00118 1.94409 A2 1.95244 0.00059 0.00000 -0.00055 -0.00055 1.95188 A3 1.93413 -0.00068 0.00000 -0.00045 -0.00045 1.93368 A4 1.87418 -0.00020 0.00000 0.00048 0.00048 1.87466 A5 1.87926 0.00022 0.00000 0.00013 0.00013 1.87939 A6 1.87761 0.00002 0.00000 -0.00081 -0.00081 1.87680 A7 1.98748 -0.00023 0.00000 -0.00208 -0.00221 1.98527 A8 1.94324 -0.00253 0.00000 -0.02292 -0.02290 1.92034 A9 1.86783 0.00265 0.00000 0.02297 0.02299 1.89083 A10 1.90623 0.00121 0.00000 0.00222 0.00205 1.90828 A11 1.90248 -0.00093 0.00000 0.00139 0.00128 1.90375 A12 1.85086 -0.00012 0.00000 -0.00062 -0.00047 1.85039 A13 1.98753 -0.00024 0.00000 -0.00198 -0.00211 1.98542 A14 1.90248 -0.00093 0.00000 0.00121 0.00110 1.90358 A15 1.90617 0.00121 0.00000 0.00231 0.00213 1.90830 A16 1.86781 0.00265 0.00000 0.02309 0.02311 1.89093 A17 1.94324 -0.00253 0.00000 -0.02310 -0.02308 1.92016 A18 1.85089 -0.00012 0.00000 -0.00057 -0.00042 1.85046 A19 1.94287 0.00005 0.00000 0.00128 0.00128 1.94415 A20 1.95254 0.00059 0.00000 -0.00053 -0.00053 1.95200 A21 1.93410 -0.00068 0.00000 -0.00054 -0.00054 1.93357 A22 1.87414 -0.00020 0.00000 0.00040 0.00040 1.87454 A23 1.87926 0.00022 0.00000 0.00016 0.00016 1.87943 A24 1.87760 0.00002 0.00000 -0.00078 -0.00078 1.87682 D1 3.13625 0.00028 0.00000 0.02160 0.02157 -3.12537 D2 -0.98250 -0.00030 0.00000 0.00468 0.00478 -0.97771 D3 1.03272 -0.00024 0.00000 0.00520 0.00512 1.03784 D4 -1.05001 0.00047 0.00000 0.02265 0.02263 -1.02739 D5 1.11443 -0.00011 0.00000 0.00574 0.00584 1.12027 D6 3.12964 -0.00006 0.00000 0.00625 0.00618 3.13582 D7 1.04525 0.00042 0.00000 0.02095 0.02093 1.06617 D8 -3.07350 -0.00016 0.00000 0.00404 0.00414 -3.06936 D9 -1.05828 -0.00010 0.00000 0.00455 0.00448 -1.05381 D10 1.44513 -0.00396 0.00000 0.00000 0.00000 1.44513 D11 -2.75406 -0.00141 0.00000 0.02888 0.02887 -2.72519 D12 -0.73914 -0.00140 0.00000 0.03013 0.03015 -0.70899 D13 -0.73916 -0.00140 0.00000 0.03003 0.03005 -0.70911 D14 1.34484 0.00115 0.00000 0.05891 0.05892 1.40376 D15 -2.92343 0.00116 0.00000 0.06016 0.06020 -2.86323 D16 -2.75407 -0.00141 0.00000 0.02879 0.02878 -2.72529 D17 -0.67007 0.00114 0.00000 0.05767 0.05765 -0.61242 D18 1.34485 0.00115 0.00000 0.05892 0.05893 1.40377 D19 3.13605 0.00028 0.00000 0.01677 0.01675 -3.13038 D20 -1.05021 0.00047 0.00000 0.01780 0.01778 -1.03243 D21 1.04509 0.00042 0.00000 0.01609 0.01606 1.06115 D22 1.03251 -0.00024 0.00000 0.00045 0.00037 1.03288 D23 3.12943 -0.00006 0.00000 0.00147 0.00140 3.13083 D24 -1.05846 -0.00010 0.00000 -0.00024 -0.00032 -1.05877 D25 -0.98274 -0.00030 0.00000 -0.00009 0.00001 -0.98273 D26 1.11419 -0.00011 0.00000 0.00093 0.00103 1.11522 D27 -3.07370 -0.00016 0.00000 -0.00078 -0.00068 -3.07438 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.049799 0.001800 NO RMS Displacement 0.018157 0.001200 NO Predicted change in Energy=-1.986691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278360 -0.428888 0.041718 2 6 0 0.115768 0.248226 1.357041 3 6 0 1.451575 -0.248759 1.933215 4 6 0 2.678817 0.429301 1.318394 5 1 0 3.605738 0.040029 1.746778 6 1 0 2.728909 0.276479 0.236858 7 1 0 2.657077 1.507773 1.498075 8 1 0 -1.223530 -0.036123 -0.341122 9 1 0 0.476658 -0.279246 -0.734912 10 1 0 -0.398669 -1.506874 0.180875 11 1 0 1.463939 -0.069740 3.013309 12 1 0 1.519971 -1.334765 1.805865 13 1 0 0.161054 1.334402 1.221041 14 1 0 -0.678653 0.068185 2.088701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530978 0.000000 3 C 2.569607 1.537319 0.000000 4 C 3.333359 2.569728 1.530978 0.000000 5 H 4.267707 3.517831 2.181416 1.092808 0.000000 6 H 3.095043 2.843258 2.187484 1.093428 1.761986 7 H 3.806366 2.839824 2.174394 1.093553 1.765243 8 H 1.092785 2.181360 3.517671 4.266020 5.261840 9 H 1.093435 2.187404 2.840826 3.093155 4.006478 10 H 1.093569 2.174486 2.841997 3.809677 4.569489 11 H 3.463372 2.159142 1.094900 2.144227 2.490674 12 H 2.677092 2.163120 1.095584 2.166214 2.498795 13 H 2.166352 1.095594 2.163108 2.677277 3.717210 14 H 2.144168 1.094918 2.159282 3.463579 4.298105 6 7 8 9 10 6 H 0.000000 7 H 1.764062 0.000000 8 H 4.006690 4.563483 0.000000 9 H 2.515115 3.596373 1.762050 0.000000 10 H 3.600726 4.490067 1.765216 1.764068 0.000000 11 H 3.070619 2.491598 4.298352 3.881724 3.682030 12 H 2.553316 3.076974 3.717905 2.942477 2.520196 13 H 2.946472 2.517327 2.497152 2.555233 3.077026 14 H 3.883837 3.680808 2.492351 3.070545 2.489780 11 12 13 14 11 H 0.000000 12 H 1.749672 0.000000 13 H 2.623233 3.051742 0.000000 14 H 2.337653 2.623397 1.749642 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4196609 4.3720481 3.9519202 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7079658668 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001656 -0.003315 0.003642 Rot= 1.000000 0.000207 -0.000040 -0.000631 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506840303 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000916826 0.001356458 -0.001132543 2 6 -0.001472061 -0.002629637 0.000859828 3 6 0.000373255 0.002610848 0.001692492 4 6 0.000193126 -0.001349774 -0.001445472 5 1 -0.000029857 -0.000018064 -0.000029663 6 1 -0.000021160 -0.000030374 0.000022164 7 1 -0.000007966 -0.000054068 0.000041256 8 1 0.000022879 0.000006492 -0.000011626 9 1 -0.000019146 0.000046752 0.000030394 10 1 -0.000001995 0.000065297 0.000038702 11 1 -0.000026613 -0.000047248 -0.000015921 12 1 0.000041318 0.000047141 -0.000008215 13 1 -0.000015165 -0.000059413 -0.000053165 14 1 0.000046561 0.000055590 0.000011771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629637 RMS 0.000810514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847428 RMS 0.000396866 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-1.99D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 9.3113D-01 4.4444D-01 Trust test= 1.01D+00 RLast= 1.48D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00371 0.01331 0.03712 0.04171 Eigenvalues --- 0.04829 0.05387 0.05460 0.05487 0.05596 Eigenvalues --- 0.07294 0.08862 0.10470 0.12976 0.13241 Eigenvalues --- 0.14828 0.15314 0.16009 0.16397 0.17160 Eigenvalues --- 0.20778 0.23053 0.27109 0.30917 0.31812 Eigenvalues --- 0.33010 0.33878 0.34127 0.34186 0.34276 Eigenvalues --- 0.34411 0.34611 0.34808 0.35047 0.35306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.30402244D-07 EMin= 2.22976933D-03 Quartic linear search produced a step of 0.03445. Iteration 1 RMS(Cart)= 0.00197495 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 0.00004 -0.00000 0.00008 0.00008 2.89321 R2 2.06506 -0.00001 0.00000 -0.00006 -0.00005 2.06501 R3 2.06629 -0.00003 0.00002 -0.00009 -0.00008 2.06621 R4 2.06655 -0.00006 -0.00000 -0.00015 -0.00015 2.06640 R5 2.90511 0.00017 0.00004 0.00051 0.00055 2.90566 R6 2.07037 -0.00005 -0.00001 -0.00011 -0.00012 2.07025 R7 2.06910 -0.00004 0.00000 -0.00014 -0.00014 2.06895 R8 2.89313 0.00003 -0.00001 0.00009 0.00008 2.89321 R9 2.06906 -0.00002 -0.00000 -0.00011 -0.00011 2.06895 R10 2.07035 -0.00004 -0.00001 -0.00008 -0.00009 2.07026 R11 2.06511 -0.00003 0.00000 -0.00010 -0.00010 2.06501 R12 2.06628 -0.00002 0.00002 -0.00007 -0.00005 2.06623 R13 2.06652 -0.00005 -0.00000 -0.00011 -0.00011 2.06640 A1 1.94409 0.00002 0.00004 -0.00002 0.00002 1.94411 A2 1.95188 -0.00004 -0.00002 -0.00043 -0.00045 1.95143 A3 1.93368 -0.00005 -0.00002 -0.00001 -0.00003 1.93365 A4 1.87466 -0.00000 0.00002 -0.00011 -0.00009 1.87457 A5 1.87939 0.00002 0.00000 0.00018 0.00019 1.87958 A6 1.87680 0.00006 -0.00003 0.00043 0.00040 1.87721 A7 1.98527 0.00010 -0.00008 0.00047 0.00039 1.98566 A8 1.92034 -0.00080 -0.00079 -0.00020 -0.00099 1.91935 A9 1.89083 0.00074 0.00079 -0.00004 0.00076 1.89159 A10 1.90828 0.00003 0.00007 -0.00017 -0.00011 1.90817 A11 1.90375 -0.00007 0.00004 -0.00001 0.00003 1.90378 A12 1.85039 0.00000 -0.00002 -0.00009 -0.00010 1.85029 A13 1.98542 0.00008 -0.00007 0.00038 0.00031 1.98572 A14 1.90358 -0.00004 0.00004 0.00020 0.00023 1.90381 A15 1.90830 0.00002 0.00007 -0.00030 -0.00023 1.90807 A16 1.89093 0.00073 0.00080 -0.00010 0.00069 1.89162 A17 1.92016 -0.00078 -0.00080 -0.00007 -0.00086 1.91929 A18 1.85046 -0.00000 -0.00001 -0.00014 -0.00014 1.85032 A19 1.94415 -0.00000 0.00004 -0.00019 -0.00015 1.94400 A20 1.95200 -0.00004 -0.00002 -0.00040 -0.00042 1.95158 A21 1.93357 -0.00003 -0.00002 0.00010 0.00008 1.93365 A22 1.87454 0.00001 0.00001 -0.00004 -0.00003 1.87451 A23 1.87943 0.00002 0.00001 0.00015 0.00015 1.87958 A24 1.87682 0.00005 -0.00003 0.00042 0.00040 1.87722 D1 -3.12537 0.00034 0.00074 0.00120 0.00194 -3.12342 D2 -0.97771 -0.00015 0.00016 0.00117 0.00133 -0.97638 D3 1.03784 -0.00017 0.00018 0.00094 0.00111 1.03895 D4 -1.02739 0.00033 0.00078 0.00075 0.00153 -1.02586 D5 1.12027 -0.00017 0.00020 0.00071 0.00092 1.12118 D6 3.13582 -0.00018 0.00021 0.00048 0.00069 3.13652 D7 1.06617 0.00034 0.00072 0.00100 0.00172 1.06789 D8 -3.06936 -0.00016 0.00014 0.00096 0.00111 -3.06825 D9 -1.05381 -0.00017 0.00015 0.00073 0.00088 -1.05292 D10 1.44513 -0.00185 0.00000 0.00000 0.00000 1.44513 D11 -2.72519 -0.00089 0.00099 0.00027 0.00126 -2.72393 D12 -0.70899 -0.00091 0.00104 0.00005 0.00109 -0.70791 D13 -0.70911 -0.00090 0.00104 0.00005 0.00109 -0.70802 D14 1.40376 0.00006 0.00203 0.00032 0.00235 1.40611 D15 -2.86323 0.00004 0.00207 0.00010 0.00218 -2.86105 D16 -2.72529 -0.00088 0.00099 0.00026 0.00125 -2.72404 D17 -0.61242 0.00008 0.00199 0.00053 0.00251 -0.60991 D18 1.40377 0.00006 0.00203 0.00031 0.00234 1.40611 D19 -3.13038 0.00036 0.00058 0.00435 0.00493 -3.12546 D20 -1.03243 0.00034 0.00061 0.00389 0.00450 -1.02794 D21 1.06115 0.00036 0.00055 0.00422 0.00478 1.06593 D22 1.03288 -0.00016 0.00001 0.00392 0.00393 1.03681 D23 3.13083 -0.00018 0.00005 0.00346 0.00350 3.13433 D24 -1.05877 -0.00016 -0.00001 0.00380 0.00378 -1.05499 D25 -0.98273 -0.00015 0.00000 0.00418 0.00418 -0.97855 D26 1.11522 -0.00017 0.00004 0.00372 0.00376 1.11897 D27 -3.07438 -0.00015 -0.00002 0.00405 0.00403 -3.07035 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007300 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy=-6.261820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278616 -0.429773 0.041677 2 6 0 0.115495 0.247957 1.356736 3 6 0 1.451718 -0.248139 1.933489 4 6 0 2.679028 0.429955 1.318729 5 1 0 3.605934 0.037574 1.744170 6 1 0 2.726737 0.280133 0.236693 7 1 0 2.659449 1.507814 1.501938 8 1 0 -1.222943 -0.036065 -0.342197 9 1 0 0.477221 -0.281229 -0.734310 10 1 0 -0.400266 -1.507424 0.181649 11 1 0 1.463542 -0.069803 3.013643 12 1 0 1.520927 -1.333986 1.805643 13 1 0 0.160764 1.333869 1.219147 14 1 0 -0.678695 0.069117 2.088828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531020 0.000000 3 C 2.570214 1.537611 0.000000 4 C 3.334315 2.570267 1.531023 0.000000 5 H 4.266922 3.518171 2.181311 1.092756 0.000000 6 H 3.094212 2.841499 2.187204 1.093401 1.761905 7 H 3.810359 2.842539 2.174447 1.093494 1.765251 8 H 1.092757 2.181389 3.518172 4.266290 5.260836 9 H 1.093394 2.187088 2.840404 3.093333 4.004166 10 H 1.093491 2.174442 2.843341 3.811619 4.569259 11 H 3.463708 2.159524 1.094840 2.144737 2.492576 12 H 2.677225 2.163168 1.095535 2.165588 2.496440 13 H 2.165623 1.095529 2.163238 2.677431 3.718229 14 H 2.144711 1.094843 2.159501 3.463750 4.298585 6 7 8 9 10 6 H 0.000000 7 H 1.764248 0.000000 8 H 4.004381 4.566986 0.000000 9 H 2.513623 3.600500 1.761934 0.000000 10 H 3.602296 4.494071 1.765250 1.764232 0.000000 11 H 3.070760 2.490848 4.298837 3.881325 3.682488 12 H 2.553617 3.076409 3.718418 2.940914 2.521590 13 H 2.942753 2.520646 2.495828 2.554345 3.076377 14 H 3.882255 3.682050 2.493422 3.070666 2.490047 11 12 13 14 11 H 0.000000 12 H 1.749490 0.000000 13 H 2.624451 3.051470 0.000000 14 H 2.337469 2.624353 1.749466 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4228661 4.3701063 3.9504249 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6990889677 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000056 -0.000583 -0.000019 Rot= 1.000000 0.000075 0.000024 -0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506840973 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000951851 0.001350958 -0.001020041 2 6 -0.001317753 -0.002508774 0.000845005 3 6 0.000285023 0.002499210 0.001531222 4 6 0.000094701 -0.001348904 -0.001386657 5 1 0.000000543 -0.000006141 -0.000003412 6 1 -0.000005837 -0.000009817 0.000005726 7 1 -0.000003287 -0.000017451 0.000007889 8 1 0.000000508 0.000003390 0.000001588 9 1 -0.000006806 0.000014796 0.000002918 10 1 0.000001598 0.000014839 0.000006587 11 1 -0.000005726 -0.000003082 -0.000004012 12 1 -0.000002540 -0.000006121 0.000007628 13 1 0.000003393 0.000006717 0.000003407 14 1 0.000004332 0.000010379 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508774 RMS 0.000770603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770350 RMS 0.000378527 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 24 out of 101 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= -6.70D-07 DEPred=-6.26D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.43D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00232 0.00342 0.01342 0.03714 0.04159 Eigenvalues --- 0.04828 0.05373 0.05447 0.05489 0.05597 Eigenvalues --- 0.07269 0.08865 0.10524 0.12897 0.13037 Eigenvalues --- 0.14790 0.15328 0.16023 0.16404 0.17154 Eigenvalues --- 0.20868 0.23051 0.27169 0.30731 0.31793 Eigenvalues --- 0.33046 0.33874 0.34130 0.34202 0.34276 Eigenvalues --- 0.34412 0.34546 0.34831 0.34988 0.35130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.80678450D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05927 -0.05927 Iteration 1 RMS(Cart)= 0.00034009 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89321 0.00001 0.00000 0.00004 0.00004 2.89325 R2 2.06501 0.00000 -0.00000 -0.00000 -0.00000 2.06501 R3 2.06621 -0.00000 -0.00000 -0.00002 -0.00002 2.06619 R4 2.06640 -0.00001 -0.00001 -0.00004 -0.00004 2.06635 R5 2.90566 0.00002 0.00003 0.00004 0.00008 2.90574 R6 2.07025 0.00001 -0.00001 0.00002 0.00002 2.07027 R7 2.06895 -0.00000 -0.00001 -0.00001 -0.00001 2.06894 R8 2.89321 0.00001 0.00001 0.00003 0.00004 2.89325 R9 2.06895 -0.00000 -0.00001 -0.00001 -0.00002 2.06893 R10 2.07026 0.00000 -0.00001 0.00002 0.00001 2.07027 R11 2.06501 0.00000 -0.00001 0.00000 -0.00000 2.06501 R12 2.06623 -0.00000 -0.00000 -0.00002 -0.00002 2.06621 R13 2.06640 -0.00002 -0.00001 -0.00004 -0.00005 2.06635 A1 1.94411 -0.00000 0.00000 -0.00004 -0.00004 1.94407 A2 1.95143 -0.00001 -0.00003 -0.00004 -0.00006 1.95137 A3 1.93365 -0.00001 -0.00000 -0.00003 -0.00003 1.93361 A4 1.87457 0.00000 -0.00001 -0.00003 -0.00003 1.87454 A5 1.87958 0.00001 0.00001 0.00003 0.00004 1.87962 A6 1.87721 0.00001 0.00002 0.00011 0.00014 1.87734 A7 1.98566 0.00000 0.00002 -0.00002 0.00000 1.98566 A8 1.91935 -0.00070 -0.00006 0.00006 -0.00000 1.91935 A9 1.89159 0.00071 0.00004 0.00006 0.00011 1.89169 A10 1.90817 0.00003 -0.00001 -0.00003 -0.00003 1.90813 A11 1.90378 -0.00002 0.00000 -0.00003 -0.00003 1.90375 A12 1.85029 -0.00001 -0.00001 -0.00005 -0.00005 1.85023 A13 1.98572 0.00000 0.00002 -0.00002 -0.00000 1.98572 A14 1.90381 -0.00002 0.00001 -0.00005 -0.00003 1.90378 A15 1.90807 0.00003 -0.00001 0.00000 -0.00001 1.90805 A16 1.89162 0.00071 0.00004 0.00002 0.00006 1.89168 A17 1.91929 -0.00070 -0.00005 0.00009 0.00004 1.91933 A18 1.85032 -0.00001 -0.00001 -0.00005 -0.00006 1.85026 A19 1.94400 0.00000 -0.00001 -0.00000 -0.00001 1.94398 A20 1.95158 -0.00001 -0.00002 -0.00008 -0.00011 1.95148 A21 1.93365 -0.00001 0.00000 -0.00005 -0.00004 1.93360 A22 1.87451 0.00000 -0.00000 0.00000 -0.00000 1.87451 A23 1.87958 0.00000 0.00001 0.00004 0.00004 1.87962 A24 1.87722 0.00001 0.00002 0.00011 0.00013 1.87735 D1 -3.12342 0.00033 0.00012 -0.00078 -0.00067 -3.12409 D2 -0.97638 -0.00017 0.00008 -0.00079 -0.00071 -0.97709 D3 1.03895 -0.00016 0.00007 -0.00078 -0.00071 1.03824 D4 -1.02586 0.00032 0.00009 -0.00087 -0.00078 -1.02664 D5 1.12118 -0.00018 0.00005 -0.00088 -0.00082 1.12036 D6 3.13652 -0.00017 0.00004 -0.00087 -0.00083 3.13569 D7 1.06789 0.00033 0.00010 -0.00077 -0.00067 1.06722 D8 -3.06825 -0.00017 0.00007 -0.00078 -0.00071 -3.06897 D9 -1.05292 -0.00016 0.00005 -0.00077 -0.00072 -1.05364 D10 1.44513 -0.00177 0.00000 0.00000 0.00000 1.44513 D11 -2.72393 -0.00087 0.00007 -0.00002 0.00006 -2.72387 D12 -0.70791 -0.00088 0.00006 -0.00010 -0.00004 -0.70794 D13 -0.70802 -0.00088 0.00006 -0.00004 0.00002 -0.70799 D14 1.40611 0.00002 0.00014 -0.00006 0.00008 1.40619 D15 -2.86105 0.00001 0.00013 -0.00014 -0.00001 -2.86107 D16 -2.72404 -0.00087 0.00007 0.00005 0.00012 -2.72392 D17 -0.60991 0.00003 0.00015 0.00003 0.00018 -0.60973 D18 1.40611 0.00002 0.00014 -0.00005 0.00008 1.40619 D19 -3.12546 0.00033 0.00029 0.00024 0.00054 -3.12492 D20 -1.02794 0.00033 0.00027 0.00018 0.00045 -1.02748 D21 1.06593 0.00033 0.00028 0.00023 0.00052 1.06645 D22 1.03681 -0.00016 0.00023 0.00030 0.00053 1.03734 D23 3.13433 -0.00016 0.00021 0.00024 0.00045 3.13478 D24 -1.05499 -0.00016 0.00022 0.00029 0.00051 -1.05448 D25 -0.97855 -0.00017 0.00025 0.00030 0.00055 -0.97800 D26 1.11897 -0.00017 0.00022 0.00024 0.00046 1.11944 D27 -3.07035 -0.00017 0.00024 0.00029 0.00053 -3.06982 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.769023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3893 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8088 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7898 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4048 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6919 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7701 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9707 -DE/DX = -0.0007 ! ! A9 A(1,2,14) 108.3799 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 109.33 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0786 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0137 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7735 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0805 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3242 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3819 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 109.9674 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 106.0155 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3829 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8175 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7899 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4017 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6919 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5567 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9589 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -55.9425 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.5275 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.7773 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 64.2391 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 179.7091 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.1856 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -175.798 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.328 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 82.7998 -DE/DX = -0.0018 ! ! D11 D(1,2,3,11) -156.0697 -DE/DX = -0.0009 ! ! D12 D(1,2,3,12) -40.5601 -DE/DX = -0.0009 ! ! D13 D(13,2,3,4) -40.5664 -DE/DX = -0.0009 ! ! D14 D(13,2,3,11) 80.5641 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -163.9263 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -156.0759 -DE/DX = -0.0009 ! ! D17 D(14,2,3,11) -34.9454 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 80.5642 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.0755 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.8963 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 61.0732 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 59.4047 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) 179.5839 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.4465 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -56.0667 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.1125 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.9179 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930763 RMS(Int)= 0.00637213 Iteration 2 RMS(Cart)= 0.00004874 RMS(Int)= 0.00637205 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637205 Iteration 1 RMS(Cart)= 0.00611686 RMS(Int)= 0.00419406 Iteration 2 RMS(Cart)= 0.00402217 RMS(Int)= 0.00464197 Iteration 3 RMS(Cart)= 0.00264579 RMS(Int)= 0.00533591 Iteration 4 RMS(Cart)= 0.00174086 RMS(Int)= 0.00590771 Iteration 5 RMS(Cart)= 0.00114565 RMS(Int)= 0.00632013 Iteration 6 RMS(Cart)= 0.00075404 RMS(Int)= 0.00660418 Iteration 7 RMS(Cart)= 0.00049633 RMS(Int)= 0.00679590 Iteration 8 RMS(Cart)= 0.00032671 RMS(Int)= 0.00692397 Iteration 9 RMS(Cart)= 0.00021507 RMS(Int)= 0.00700905 Iteration 10 RMS(Cart)= 0.00014158 RMS(Int)= 0.00706538 Iteration 11 RMS(Cart)= 0.00009321 RMS(Int)= 0.00710260 Iteration 12 RMS(Cart)= 0.00006136 RMS(Int)= 0.00712716 Iteration 13 RMS(Cart)= 0.00004039 RMS(Int)= 0.00714335 Iteration 14 RMS(Cart)= 0.00002659 RMS(Int)= 0.00715402 Iteration 15 RMS(Cart)= 0.00001751 RMS(Int)= 0.00716105 Iteration 16 RMS(Cart)= 0.00001153 RMS(Int)= 0.00716568 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00716873 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00717073 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00717205 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00717292 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717350 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296487 -0.441480 0.044042 2 6 0 0.126228 0.256772 1.339415 3 6 0 1.456861 -0.256828 1.913898 4 6 0 2.689575 0.441550 1.333450 5 1 0 3.612117 0.044253 1.763789 6 1 0 2.754297 0.316746 0.249097 7 1 0 2.661308 1.514796 1.540996 8 1 0 -1.241925 -0.043705 -0.332840 9 1 0 0.448854 -0.317159 -0.746262 10 1 0 -0.428829 -1.514640 0.206968 11 1 0 1.471355 -0.083554 2.994836 12 1 0 1.512866 -1.342820 1.780800 13 1 0 0.184526 1.342792 1.207567 14 1 0 -0.670452 0.083278 2.070077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531089 0.000000 3 C 2.569958 1.537661 0.000000 4 C 3.370294 2.570005 1.531089 0.000000 5 H 4.297750 3.518051 2.181355 1.092758 0.000000 6 H 3.150276 2.845898 2.187210 1.093429 1.761930 7 H 3.849212 2.837233 2.174488 1.093495 1.765268 8 H 1.092758 2.181413 3.518054 4.297521 5.288225 9 H 1.093421 2.187128 2.845377 3.149869 4.054283 10 H 1.093495 2.174494 2.837522 3.849687 4.602509 11 H 3.458404 2.160002 1.094834 2.126028 2.472786 12 H 2.665052 2.162472 1.095551 2.183745 2.516171 13 H 2.183756 1.095547 2.162528 2.665212 3.707286 14 H 2.126038 1.094837 2.159983 3.458434 4.293686 6 7 8 9 10 6 H 0.000000 7 H 1.764361 0.000000 8 H 4.054426 4.601676 0.000000 9 H 2.589912 3.671861 1.761939 0.000000 10 H 3.672608 4.528362 1.765267 1.764352 0.000000 11 H 3.057002 2.466650 4.293822 3.885343 3.664822 12 H 2.577096 3.089077 3.707297 2.927482 2.505325 13 H 2.928337 2.505037 2.515948 2.577354 3.089065 14 H 3.885793 3.664669 2.473199 3.056953 2.466353 11 12 13 14 11 H 0.000000 12 H 1.749673 0.000000 13 H 2.623876 3.050508 0.000000 14 H 2.338878 2.623798 1.749654 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.7163901 4.2977739 3.9289177 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5788999173 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.48D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002420 -0.001742 -0.005548 Rot= 1.000000 0.000144 0.000010 -0.000298 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506287531 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002349916 0.003363777 -0.002706815 2 6 -0.003265628 -0.005133754 0.002783762 3 6 0.000215542 0.005126386 0.004281750 4 6 0.000361518 -0.003361317 -0.003567413 5 1 0.000030994 -0.000017414 -0.000023420 6 1 0.000267261 0.000193833 -0.000267010 7 1 -0.000334079 -0.000260488 0.000148856 8 1 -0.000005572 0.000017236 -0.000036292 9 1 0.000011762 -0.000192874 -0.000387316 10 1 0.000121755 0.000259764 0.000344650 11 1 -0.001566139 -0.001079677 0.000568218 12 1 0.001664374 0.000639561 -0.000862876 13 1 -0.000510485 -0.000636677 -0.001803973 14 1 0.000658781 0.001081643 0.001527881 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133754 RMS 0.001916382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004247383 RMS 0.001057454 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00342 0.01343 0.03703 0.04166 Eigenvalues --- 0.04844 0.05373 0.05444 0.05490 0.05598 Eigenvalues --- 0.07264 0.08874 0.10522 0.12904 0.13039 Eigenvalues --- 0.14812 0.15328 0.16023 0.16400 0.17157 Eigenvalues --- 0.20847 0.23095 0.27167 0.30740 0.31809 Eigenvalues --- 0.33046 0.33874 0.34130 0.34203 0.34277 Eigenvalues --- 0.34412 0.34546 0.34833 0.34989 0.35132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92927739D-04 EMin= 2.32172136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01697480 RMS(Int)= 0.00022909 Iteration 2 RMS(Cart)= 0.00023758 RMS(Int)= 0.00006387 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006387 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000241 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89334 0.00010 0.00000 0.00035 0.00035 2.89369 R2 2.06501 0.00002 0.00000 0.00004 0.00004 2.06506 R3 2.06627 0.00027 0.00000 0.00021 0.00021 2.06647 R4 2.06641 -0.00022 0.00000 -0.00058 -0.00058 2.06583 R5 2.90576 0.00024 0.00000 0.00245 0.00245 2.90821 R6 2.07028 -0.00044 0.00000 -0.00010 -0.00010 2.07018 R7 2.06894 0.00037 0.00000 -0.00016 -0.00016 2.06878 R8 2.89334 0.00010 0.00000 0.00029 0.00029 2.89363 R9 2.06894 0.00037 0.00000 -0.00019 -0.00019 2.06874 R10 2.07029 -0.00044 0.00000 -0.00017 -0.00017 2.07012 R11 2.06501 0.00002 0.00000 0.00010 0.00010 2.06511 R12 2.06628 0.00026 0.00000 0.00019 0.00019 2.06647 R13 2.06641 -0.00022 0.00000 -0.00067 -0.00067 2.06574 A1 1.94406 0.00004 0.00000 0.00043 0.00043 1.94449 A2 1.95137 0.00060 0.00000 -0.00124 -0.00124 1.95013 A3 1.93363 -0.00068 0.00000 -0.00077 -0.00077 1.93286 A4 1.87454 -0.00020 0.00000 0.00011 0.00011 1.87465 A5 1.87960 0.00022 0.00000 0.00061 0.00061 1.88020 A6 1.87735 0.00002 0.00000 0.00097 0.00097 1.87832 A7 1.98524 -0.00013 0.00000 -0.00141 -0.00154 1.98369 A8 1.94438 -0.00268 0.00000 -0.02307 -0.02304 1.92134 A9 1.86655 0.00273 0.00000 0.02398 0.02400 1.89055 A10 1.90712 0.00119 0.00000 0.00192 0.00175 1.90888 A11 1.90438 -0.00096 0.00000 0.00085 0.00072 1.90511 A12 1.85056 -0.00011 0.00000 -0.00141 -0.00125 1.84931 A13 1.98529 -0.00014 0.00000 -0.00137 -0.00149 1.98380 A14 1.90441 -0.00096 0.00000 0.00063 0.00051 1.90492 A15 1.90704 0.00120 0.00000 0.00219 0.00203 1.90907 A16 1.86654 0.00274 0.00000 0.02355 0.02358 1.89012 A17 1.94436 -0.00268 0.00000 -0.02276 -0.02273 1.92163 A18 1.85059 -0.00012 0.00000 -0.00142 -0.00127 1.84932 A19 1.94398 0.00005 0.00000 0.00088 0.00088 1.94486 A20 1.95148 0.00059 0.00000 -0.00176 -0.00176 1.94972 A21 1.93362 -0.00068 0.00000 -0.00096 -0.00096 1.93266 A22 1.87452 -0.00020 0.00000 0.00039 0.00039 1.87491 A23 1.87960 0.00022 0.00000 0.00066 0.00066 1.88026 A24 1.87736 0.00002 0.00000 0.00091 0.00091 1.87826 D1 -3.13577 0.00032 0.00000 0.01122 0.01120 -3.12457 D2 -0.97094 -0.00032 0.00000 -0.00566 -0.00556 -0.97650 D3 1.04377 -0.00028 0.00000 -0.00554 -0.00562 1.03815 D4 -1.03831 0.00050 0.00000 0.01080 0.01078 -1.02753 D5 1.12651 -0.00014 0.00000 -0.00607 -0.00597 1.12054 D6 3.14122 -0.00010 0.00000 -0.00595 -0.00603 3.13519 D7 1.05557 0.00047 0.00000 0.01068 0.01066 1.06623 D8 -3.06279 -0.00017 0.00000 -0.00620 -0.00610 -3.06889 D9 -1.04808 -0.00013 0.00000 -0.00608 -0.00616 -1.05424 D10 1.50796 -0.00425 0.00000 0.00000 0.00000 1.50796 D11 -2.69294 -0.00154 0.00000 0.02944 0.02943 -2.66351 D12 -0.67683 -0.00155 0.00000 0.02929 0.02931 -0.64752 D13 -0.67688 -0.00155 0.00000 0.02995 0.02996 -0.64691 D14 1.40541 0.00116 0.00000 0.05938 0.05939 1.46480 D15 -2.86167 0.00115 0.00000 0.05924 0.05927 -2.80239 D16 -2.69298 -0.00154 0.00000 0.03010 0.03009 -2.66289 D17 -0.61069 0.00117 0.00000 0.05953 0.05951 -0.55118 D18 1.40542 0.00116 0.00000 0.05939 0.05940 1.46481 D19 -3.13660 0.00032 0.00000 0.02081 0.02080 -3.11580 D20 -1.03916 0.00051 0.00000 0.02072 0.02070 -1.01846 D21 1.05479 0.00047 0.00000 0.02004 0.02002 1.07482 D22 1.04288 -0.00028 0.00000 0.00460 0.00452 1.04740 D23 3.14032 -0.00009 0.00000 0.00450 0.00443 -3.13844 D24 -1.04892 -0.00013 0.00000 0.00382 0.00375 -1.04517 D25 -0.97185 -0.00032 0.00000 0.00458 0.00467 -0.96718 D26 1.12559 -0.00014 0.00000 0.00448 0.00457 1.13016 D27 -3.06365 -0.00017 0.00000 0.00380 0.00390 -3.05975 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.054509 0.001800 NO RMS Displacement 0.016997 0.001200 NO Predicted change in Energy=-2.006991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295452 -0.446346 0.047175 2 6 0 0.123779 0.256023 1.341670 3 6 0 1.456041 -0.255129 1.918031 4 6 0 2.686747 0.445483 1.335617 5 1 0 3.611958 0.037482 1.750046 6 1 0 2.738314 0.335591 0.248848 7 1 0 2.665088 1.515274 1.559305 8 1 0 -1.235498 -0.044171 -0.338491 9 1 0 0.456616 -0.330599 -0.738195 10 1 0 -0.435813 -1.517312 0.215675 11 1 0 1.457966 -0.107834 3.002806 12 1 0 1.528988 -1.336795 1.760827 13 1 0 0.189420 1.337339 1.178722 14 1 0 -0.667859 0.110992 2.083797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531272 0.000000 3 C 2.569902 1.538958 0.000000 4 C 3.368821 2.569968 1.531241 0.000000 5 H 4.289722 3.518795 2.182158 1.092809 0.000000 6 H 3.139401 2.834852 2.186171 1.093528 1.762304 7 H 3.859959 2.844526 2.173662 1.093141 1.765450 8 H 1.092780 2.181901 3.518633 4.292599 5.278871 9 H 1.093531 2.186492 2.839029 3.142688 4.035221 10 H 1.093189 2.173874 2.840816 3.854506 4.599579 11 H 3.453234 2.161439 1.094732 2.143731 2.496038 12 H 2.656706 2.165034 1.095461 2.167423 2.495499 13 H 2.167263 1.095493 2.164916 2.656438 3.705375 14 H 2.144094 1.094749 2.161591 3.453264 4.293439 6 7 8 9 10 6 H 0.000000 7 H 1.764741 0.000000 8 H 4.034894 4.609562 0.000000 9 H 2.573755 3.682812 1.762116 0.000000 10 H 3.675518 4.540651 1.765429 1.764818 0.000000 11 H 3.069235 2.485019 4.292210 3.879100 3.652551 12 H 2.558403 3.076627 3.704105 2.899573 2.506097 13 H 2.892236 2.511063 2.498178 2.554992 3.076915 14 H 3.875500 3.654536 2.492743 3.069704 2.488995 11 12 13 14 11 H 0.000000 12 H 1.748686 0.000000 13 H 2.650475 3.047012 0.000000 14 H 2.326283 2.650760 1.748718 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6903617 4.3018573 3.9322702 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5842585269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001036 -0.003412 0.002922 Rot= 1.000000 0.000347 0.000086 -0.000508 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506490915 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076552 0.001896625 -0.001064899 2 6 -0.001462366 -0.002863174 0.001083555 3 6 0.000239384 0.002888762 0.001905311 4 6 0.000002860 -0.001894158 -0.001568758 5 1 -0.000003077 0.000028345 0.000002981 6 1 0.000040926 0.000075935 -0.000048835 7 1 0.000028925 0.000125642 -0.000047621 8 1 -0.000011590 -0.000010738 -0.000026915 9 1 0.000044565 -0.000103398 -0.000016693 10 1 -0.000006792 -0.000094188 -0.000038178 11 1 0.000004516 -0.000017376 0.000041434 12 1 0.000078916 0.000108911 -0.000109083 13 1 -0.000019239 -0.000108414 -0.000114156 14 1 -0.000013580 -0.000032774 0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888762 RMS 0.000920586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106802 RMS 0.000453041 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-2.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 9.3113D-01 4.4283D-01 Trust test= 1.01D+00 RLast= 1.48D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00345 0.01316 0.03718 0.04159 Eigenvalues --- 0.04829 0.05370 0.05451 0.05502 0.05598 Eigenvalues --- 0.07288 0.08852 0.10448 0.12888 0.13026 Eigenvalues --- 0.14868 0.15310 0.16019 0.16403 0.17154 Eigenvalues --- 0.20907 0.23051 0.27178 0.30733 0.31794 Eigenvalues --- 0.33013 0.33872 0.34130 0.34205 0.34276 Eigenvalues --- 0.34412 0.34557 0.34834 0.34986 0.35130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17676407D-06 EMin= 2.31771307D-03 Quartic linear search produced a step of 0.03865. Iteration 1 RMS(Cart)= 0.00275433 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89369 -0.00011 0.00001 -0.00043 -0.00041 2.89327 R2 2.06506 0.00002 0.00000 0.00006 0.00006 2.06512 R3 2.06647 0.00003 0.00001 0.00013 0.00014 2.06661 R4 2.06583 0.00009 -0.00002 0.00030 0.00028 2.06611 R5 2.90821 -0.00003 0.00009 -0.00026 -0.00017 2.90804 R6 2.07018 -0.00009 -0.00000 -0.00019 -0.00020 2.06998 R7 2.06878 0.00002 -0.00001 0.00001 -0.00000 2.06878 R8 2.89363 -0.00007 0.00001 -0.00029 -0.00028 2.89335 R9 2.06874 0.00004 -0.00001 0.00006 0.00005 2.06879 R10 2.07012 -0.00009 -0.00001 -0.00018 -0.00019 2.06993 R11 2.06511 -0.00001 0.00000 -0.00001 -0.00001 2.06510 R12 2.06647 0.00004 0.00001 0.00015 0.00016 2.06663 R13 2.06574 0.00011 -0.00003 0.00038 0.00035 2.06609 A1 1.94449 0.00003 0.00002 0.00034 0.00035 1.94484 A2 1.95013 0.00004 -0.00005 0.00021 0.00016 1.95030 A3 1.93286 0.00004 -0.00003 0.00046 0.00043 1.93330 A4 1.87465 -0.00001 0.00000 0.00015 0.00015 1.87480 A5 1.88020 -0.00003 0.00002 -0.00020 -0.00018 1.88003 A6 1.87832 -0.00008 0.00004 -0.00103 -0.00099 1.87733 A7 1.98369 0.00011 -0.00006 0.00034 0.00027 1.98396 A8 1.92134 -0.00093 -0.00089 -0.00059 -0.00148 1.91986 A9 1.89055 0.00079 0.00093 -0.00073 0.00020 1.89075 A10 1.90888 0.00004 0.00007 -0.00006 0.00000 1.90888 A11 1.90511 -0.00003 0.00003 0.00051 0.00054 1.90564 A12 1.84931 0.00004 -0.00005 0.00056 0.00052 1.84983 A13 1.98380 0.00006 -0.00006 0.00010 0.00004 1.98384 A14 1.90492 -0.00003 0.00002 0.00055 0.00056 1.90548 A15 1.90907 0.00005 0.00008 -0.00020 -0.00013 1.90895 A16 1.89012 0.00083 0.00091 -0.00024 0.00067 1.89079 A17 1.92163 -0.00092 -0.00088 -0.00074 -0.00162 1.92001 A18 1.84932 0.00003 -0.00005 0.00058 0.00053 1.84986 A19 1.94486 -0.00000 0.00003 0.00009 0.00012 1.94498 A20 1.94972 0.00009 -0.00007 0.00054 0.00047 1.95020 A21 1.93266 0.00006 -0.00004 0.00064 0.00061 1.93326 A22 1.87491 -0.00003 0.00002 -0.00012 -0.00010 1.87481 A23 1.88026 -0.00003 0.00003 -0.00024 -0.00022 1.88004 A24 1.87826 -0.00010 0.00004 -0.00100 -0.00096 1.87730 D1 -3.12457 0.00040 0.00043 0.00618 0.00661 -3.11796 D2 -0.97650 -0.00018 -0.00021 0.00589 0.00568 -0.97082 D3 1.03815 -0.00019 -0.00022 0.00583 0.00561 1.04376 D4 -1.02753 0.00044 0.00042 0.00675 0.00716 -1.02037 D5 1.12054 -0.00014 -0.00023 0.00646 0.00623 1.12677 D6 3.13519 -0.00016 -0.00023 0.00639 0.00616 3.14135 D7 1.06623 0.00039 0.00041 0.00590 0.00631 1.07253 D8 -3.06889 -0.00019 -0.00024 0.00561 0.00538 -3.06352 D9 -1.05424 -0.00020 -0.00024 0.00554 0.00530 -1.04893 D10 1.50796 -0.00211 0.00000 0.00000 0.00000 1.50796 D11 -2.66351 -0.00103 0.00114 0.00016 0.00129 -2.66222 D12 -0.64752 -0.00098 0.00113 0.00104 0.00218 -0.64534 D13 -0.64691 -0.00100 0.00116 0.00058 0.00174 -0.64518 D14 1.46480 0.00007 0.00230 0.00074 0.00303 1.46783 D15 -2.80239 0.00012 0.00229 0.00162 0.00391 -2.79848 D16 -2.66289 -0.00105 0.00116 -0.00034 0.00082 -2.66207 D17 -0.55118 0.00003 0.00230 -0.00018 0.00212 -0.54907 D18 1.46481 0.00007 0.00230 0.00070 0.00300 1.46781 D19 -3.11580 0.00038 0.00080 -0.00053 0.00027 -3.11553 D20 -1.01846 0.00041 0.00080 -0.00025 0.00055 -1.01791 D21 1.07482 0.00038 0.00077 -0.00071 0.00006 1.07487 D22 1.04740 -0.00021 0.00017 -0.00113 -0.00095 1.04644 D23 -3.13844 -0.00019 0.00017 -0.00084 -0.00067 -3.13912 D24 -1.04517 -0.00021 0.00014 -0.00131 -0.00117 -1.04634 D25 -0.96718 -0.00021 0.00018 -0.00128 -0.00110 -0.96828 D26 1.13016 -0.00019 0.00018 -0.00100 -0.00082 1.12934 D27 -3.05975 -0.00021 0.00015 -0.00146 -0.00131 -3.06106 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011382 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-1.359820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295720 -0.446506 0.047796 2 6 0 0.123670 0.255329 1.342272 3 6 0 1.456308 -0.255177 1.918099 4 6 0 2.686358 0.446300 1.335730 5 1 0 3.611974 0.038596 1.749539 6 1 0 2.737905 0.337564 0.248759 7 1 0 2.664718 1.516249 1.559572 8 1 0 -1.232700 -0.040276 -0.341159 9 1 0 0.459169 -0.336209 -0.735750 10 1 0 -0.441836 -1.516767 0.216837 11 1 0 1.458429 -0.109723 3.003150 12 1 0 1.530748 -1.336284 1.758461 13 1 0 0.189207 1.336352 1.178044 14 1 0 -0.667935 0.110552 2.084482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531054 0.000000 3 C 2.569872 1.538869 0.000000 4 C 3.368779 2.569802 1.531094 0.000000 5 H 4.289676 3.518679 2.182112 1.092806 0.000000 6 H 3.139750 2.834917 2.186442 1.093612 1.762305 7 H 3.860320 2.845007 2.174108 1.093327 1.765457 8 H 1.092813 2.181986 3.518692 4.290423 5.277130 9 H 1.093603 2.186470 2.836153 3.140656 4.032036 10 H 1.093337 2.174103 2.844091 3.858906 4.604531 11 H 3.453198 2.161795 1.094758 2.144122 2.496256 12 H 2.655949 2.164790 1.095362 2.166043 2.494368 13 H 2.165917 1.095389 2.164761 2.655714 3.704876 14 H 2.144049 1.094749 2.161908 3.453207 4.293598 6 7 8 9 10 6 H 0.000000 7 H 1.764337 0.000000 8 H 4.031931 4.607105 0.000000 9 H 2.572132 3.683008 1.762300 0.000000 10 H 3.681075 4.544536 1.765461 1.764355 0.000000 11 H 3.069820 2.486531 4.293180 3.876749 3.654356 12 H 2.556989 3.076099 3.704685 2.893012 2.510033 13 H 2.890849 2.511191 2.494975 2.555963 3.076105 14 H 3.875714 3.654873 2.495084 3.069799 2.487445 11 12 13 14 11 H 0.000000 12 H 1.748980 0.000000 13 H 2.651993 3.046243 0.000000 14 H 2.326778 2.652137 1.748974 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6940408 4.3018675 3.9324072 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5887929062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000386 -0.000200 0.000609 Rot= 1.000000 -0.000048 -0.000058 -0.000100 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506492436 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001074882 0.001572742 -0.001183768 2 6 -0.001472501 -0.002732309 0.001009644 3 6 0.000276206 0.002767856 0.001780268 4 6 0.000105805 -0.001583519 -0.001600259 5 1 -0.000009040 0.000012927 0.000007677 6 1 -0.000002277 0.000006148 0.000000701 7 1 0.000004690 0.000023381 -0.000005747 8 1 0.000007686 -0.000012406 0.000001457 9 1 0.000010933 -0.000015045 0.000007580 10 1 -0.000007311 -0.000019765 -0.000007492 11 1 0.000014841 -0.000009221 -0.000005637 12 1 0.000000624 0.000006346 -0.000009613 13 1 -0.000007759 -0.000013264 0.000005261 14 1 0.000003220 -0.000003871 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767856 RMS 0.000868392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011559 RMS 0.000430041 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 25 out of 101 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= -1.52D-06 DEPred=-1.36D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 9.3113D-01 5.9782D-02 Trust test= 1.12D+00 RLast= 1.99D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00304 0.01334 0.03709 0.04174 Eigenvalues --- 0.04830 0.05323 0.05429 0.05498 0.05592 Eigenvalues --- 0.07270 0.08865 0.10475 0.12883 0.12983 Eigenvalues --- 0.14840 0.15410 0.16019 0.16401 0.17152 Eigenvalues --- 0.20898 0.23099 0.27176 0.30731 0.31841 Eigenvalues --- 0.33043 0.33872 0.34126 0.34184 0.34276 Eigenvalues --- 0.34412 0.34451 0.34796 0.34947 0.35107 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14999558D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19956 -0.19956 Iteration 1 RMS(Cart)= 0.00063288 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89327 0.00000 -0.00008 0.00007 -0.00001 2.89326 R2 2.06512 -0.00001 0.00001 -0.00005 -0.00004 2.06508 R3 2.06661 0.00000 0.00003 -0.00002 0.00001 2.06662 R4 2.06611 0.00002 0.00006 0.00002 0.00008 2.06618 R5 2.90804 -0.00001 -0.00003 -0.00002 -0.00005 2.90799 R6 2.06998 -0.00001 -0.00004 -0.00001 -0.00005 2.06994 R7 2.06878 -0.00000 -0.00000 0.00000 0.00000 2.06878 R8 2.89335 -0.00002 -0.00006 -0.00002 -0.00007 2.89328 R9 2.06879 -0.00001 0.00001 -0.00003 -0.00002 2.06878 R10 2.06993 -0.00001 -0.00004 0.00002 -0.00001 2.06992 R11 2.06510 -0.00001 -0.00000 -0.00002 -0.00003 2.06508 R12 2.06663 -0.00000 0.00003 -0.00003 0.00000 2.06663 R13 2.06609 0.00002 0.00007 0.00001 0.00008 2.06617 A1 1.94484 0.00001 0.00007 0.00006 0.00013 1.94497 A2 1.95030 -0.00001 0.00003 -0.00008 -0.00005 1.95025 A3 1.93330 0.00001 0.00009 -0.00002 0.00007 1.93336 A4 1.87480 0.00000 0.00003 0.00008 0.00011 1.87492 A5 1.88003 -0.00001 -0.00004 -0.00006 -0.00009 1.87993 A6 1.87733 -0.00001 -0.00020 0.00002 -0.00018 1.87715 A7 1.98396 0.00000 0.00005 -0.00010 -0.00005 1.98391 A8 1.91986 -0.00080 -0.00030 0.00028 -0.00001 1.91985 A9 1.89075 0.00080 0.00004 -0.00004 -0.00000 1.89074 A10 1.90888 0.00003 0.00000 0.00003 0.00003 1.90891 A11 1.90564 -0.00002 0.00011 -0.00008 0.00003 1.90567 A12 1.84983 -0.00001 0.00010 -0.00010 0.00001 1.84983 A13 1.98384 0.00002 0.00001 0.00002 0.00003 1.98387 A14 1.90548 -0.00001 0.00011 0.00004 0.00016 1.90564 A15 1.90895 0.00003 -0.00003 -0.00002 -0.00004 1.90890 A16 1.89079 0.00080 0.00013 -0.00014 -0.00000 1.89078 A17 1.92001 -0.00081 -0.00032 0.00017 -0.00015 1.91986 A18 1.84986 -0.00000 0.00011 -0.00009 0.00002 1.84987 A19 1.94498 -0.00000 0.00002 -0.00000 0.00002 1.94500 A20 1.95020 0.00000 0.00009 -0.00005 0.00004 1.95024 A21 1.93326 0.00001 0.00012 -0.00005 0.00007 1.93334 A22 1.87481 0.00001 -0.00002 0.00011 0.00009 1.87490 A23 1.88004 -0.00001 -0.00004 -0.00005 -0.00009 1.87995 A24 1.87730 -0.00001 -0.00019 0.00005 -0.00014 1.87716 D1 -3.11796 0.00037 0.00132 -0.00012 0.00120 -3.11676 D2 -0.97082 -0.00019 0.00113 0.00007 0.00120 -0.96962 D3 1.04376 -0.00018 0.00112 0.00008 0.00120 1.04496 D4 -1.02037 0.00038 0.00143 -0.00003 0.00140 -1.01897 D5 1.12677 -0.00018 0.00124 0.00016 0.00140 1.12817 D6 3.14135 -0.00017 0.00123 0.00017 0.00140 -3.14044 D7 1.07253 0.00037 0.00126 -0.00007 0.00119 1.07372 D8 -3.06352 -0.00019 0.00107 0.00012 0.00119 -3.06233 D9 -1.04893 -0.00018 0.00106 0.00013 0.00119 -1.04775 D10 1.50796 -0.00201 0.00000 0.00000 0.00000 1.50796 D11 -2.66222 -0.00099 0.00026 -0.00013 0.00013 -2.66209 D12 -0.64534 -0.00099 0.00043 -0.00023 0.00021 -0.64513 D13 -0.64518 -0.00100 0.00035 -0.00032 0.00002 -0.64515 D14 1.46783 0.00002 0.00060 -0.00046 0.00015 1.46798 D15 -2.79848 0.00003 0.00078 -0.00055 0.00023 -2.79825 D16 -2.66207 -0.00099 0.00016 -0.00018 -0.00002 -2.66209 D17 -0.54907 0.00003 0.00042 -0.00031 0.00011 -0.54896 D18 1.46781 0.00003 0.00060 -0.00041 0.00019 1.46800 D19 -3.11553 0.00037 0.00005 -0.00116 -0.00110 -3.11663 D20 -1.01791 0.00038 0.00011 -0.00105 -0.00094 -1.01885 D21 1.07487 0.00037 0.00001 -0.00106 -0.00105 1.07382 D22 1.04644 -0.00019 -0.00019 -0.00112 -0.00132 1.04513 D23 -3.13912 -0.00019 -0.00013 -0.00102 -0.00116 -3.14028 D24 -1.04634 -0.00019 -0.00023 -0.00103 -0.00126 -1.04760 D25 -0.96828 -0.00020 -0.00022 -0.00103 -0.00125 -0.96953 D26 1.12934 -0.00019 -0.00016 -0.00093 -0.00110 1.12825 D27 -3.06106 -0.00019 -0.00026 -0.00094 -0.00120 -3.06226 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-5.074807D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295780 -0.446385 0.047886 2 6 0 0.123653 0.255254 1.342449 3 6 0 1.456372 -0.255266 1.917999 4 6 0 2.686297 0.446378 1.335666 5 1 0 3.611938 0.039410 1.750105 6 1 0 2.738285 0.337088 0.248770 7 1 0 2.664156 1.516512 1.558788 8 1 0 -1.232185 -0.039452 -0.341663 9 1 0 0.459697 -0.337041 -0.735235 10 1 0 -0.442965 -1.516537 0.216951 11 1 0 1.458718 -0.110221 3.003095 12 1 0 1.530922 -1.336292 1.757920 13 1 0 0.189065 1.336288 1.178404 14 1 0 -0.667877 0.110263 2.084698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531050 0.000000 3 C 2.569803 1.538841 0.000000 4 C 3.368706 2.569770 1.531055 0.000000 5 H 4.289965 3.518651 2.182082 1.092792 0.000000 6 H 3.140021 2.835336 2.186437 1.093613 1.762353 7 H 3.859664 2.844597 2.174160 1.093371 1.765424 8 H 1.092794 2.182059 3.518664 4.289984 5.277048 9 H 1.093609 2.186438 2.835437 3.140083 4.031780 10 H 1.093377 2.174177 2.844619 3.859643 4.605841 11 H 3.453190 2.161878 1.094749 2.144078 2.495741 12 H 2.655746 2.164726 1.095354 2.165895 2.494643 13 H 2.165887 1.095364 2.164743 2.655718 3.704699 14 H 2.144042 1.094749 2.161905 3.453187 4.293458 6 7 8 9 10 6 H 0.000000 7 H 1.764280 0.000000 8 H 4.031752 4.605889 0.000000 9 H 2.571902 3.682098 1.762363 0.000000 10 H 3.682023 4.544681 1.765417 1.764276 0.000000 11 H 3.069801 2.487039 4.293410 3.876157 3.654685 12 H 2.556454 3.076096 3.704700 2.891685 2.510638 13 H 2.891564 2.510627 2.494638 2.556421 3.076112 14 H 3.876083 3.654663 2.495614 3.069776 2.487075 11 12 13 14 11 H 0.000000 12 H 1.748977 0.000000 13 H 2.652151 3.046162 0.000000 14 H 2.326902 2.652172 1.748958 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6942838 4.3020059 3.9325400 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5901631973 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000104 0.000080 0.000102 Rot= 1.000000 -0.000023 -0.000019 -0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506492492 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088650 0.001521025 -0.001186967 2 6 -0.001489749 -0.002741250 0.001009036 3 6 0.000287425 0.002747870 0.001775828 4 6 0.000113910 -0.001523542 -0.001608493 5 1 -0.000002934 -0.000000082 0.000001387 6 1 0.000000346 -0.000001381 0.000001915 7 1 -0.000000068 -0.000000999 0.000000748 8 1 0.000002303 -0.000000432 -0.000000629 9 1 0.000000661 0.000001524 0.000002128 10 1 -0.000001038 0.000002993 0.000001516 11 1 0.000002749 -0.000002534 -0.000001982 12 1 -0.000002557 -0.000003619 0.000001220 13 1 -0.000002502 0.000000332 0.000003710 14 1 0.000002805 0.000000094 0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747870 RMS 0.000864209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008319 RMS 0.000429285 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-08 DEPred=-5.07D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.19D-03 DXMaxT set to 5.54D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00234 0.00263 0.01330 0.03700 0.04187 Eigenvalues --- 0.04828 0.05330 0.05439 0.05503 0.05585 Eigenvalues --- 0.07344 0.08855 0.10438 0.12951 0.13208 Eigenvalues --- 0.14864 0.15363 0.16002 0.16349 0.17158 Eigenvalues --- 0.20924 0.23045 0.27177 0.30790 0.31809 Eigenvalues --- 0.33058 0.33871 0.34090 0.34172 0.34276 Eigenvalues --- 0.34410 0.34676 0.34817 0.34978 0.35238 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.28786370D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20088 -0.21075 0.00986 Iteration 1 RMS(Cart)= 0.00010918 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89326 0.00000 0.00000 0.00001 0.00001 2.89327 R2 2.06508 -0.00000 -0.00001 0.00000 -0.00001 2.06507 R3 2.06662 -0.00000 0.00000 -0.00000 -0.00000 2.06662 R4 2.06618 -0.00000 0.00001 -0.00002 -0.00000 2.06618 R5 2.90799 0.00001 -0.00001 0.00002 0.00001 2.90800 R6 2.06994 -0.00000 -0.00001 0.00000 -0.00000 2.06993 R7 2.06878 -0.00000 0.00000 -0.00000 -0.00000 2.06877 R8 2.89328 0.00000 -0.00001 0.00001 -0.00000 2.89327 R9 2.06878 -0.00000 -0.00000 -0.00000 -0.00000 2.06877 R10 2.06992 0.00000 -0.00000 0.00001 0.00001 2.06993 R11 2.06508 -0.00000 -0.00001 -0.00000 -0.00001 2.06507 R12 2.06663 -0.00000 -0.00000 -0.00000 -0.00001 2.06662 R13 2.06617 -0.00000 0.00001 -0.00001 0.00000 2.06617 A1 1.94497 0.00000 0.00002 0.00000 0.00003 1.94500 A2 1.95025 -0.00000 -0.00001 -0.00001 -0.00002 1.95023 A3 1.93336 -0.00000 0.00001 -0.00003 -0.00002 1.93334 A4 1.87492 0.00000 0.00002 -0.00001 0.00001 1.87493 A5 1.87993 -0.00000 -0.00002 0.00002 0.00000 1.87993 A6 1.87715 0.00000 -0.00003 0.00003 0.00001 1.87715 A7 1.98391 0.00001 -0.00001 0.00001 -0.00001 1.98391 A8 1.91985 -0.00080 0.00001 0.00002 0.00003 1.91988 A9 1.89074 0.00081 -0.00000 0.00000 -0.00000 1.89074 A10 1.90891 0.00003 0.00001 0.00001 0.00002 1.90893 A11 1.90567 -0.00002 0.00000 -0.00003 -0.00003 1.90565 A12 1.84983 -0.00001 -0.00000 -0.00001 -0.00002 1.84981 A13 1.98387 0.00001 0.00001 0.00003 0.00003 1.98390 A14 1.90564 -0.00002 0.00003 -0.00002 0.00001 1.90564 A15 1.90890 0.00003 -0.00001 -0.00001 -0.00002 1.90888 A16 1.89078 0.00080 -0.00001 -0.00002 -0.00003 1.89076 A17 1.91986 -0.00080 -0.00001 0.00003 0.00002 1.91988 A18 1.84987 -0.00001 -0.00000 -0.00002 -0.00002 1.84985 A19 1.94500 -0.00000 0.00000 -0.00003 -0.00003 1.94497 A20 1.95024 0.00000 0.00000 0.00001 0.00002 1.95025 A21 1.93334 -0.00000 0.00001 -0.00001 -0.00000 1.93333 A22 1.87490 0.00000 0.00002 -0.00001 0.00001 1.87491 A23 1.87995 0.00000 -0.00002 0.00001 -0.00001 1.87995 A24 1.87716 0.00000 -0.00002 0.00003 0.00001 1.87716 D1 -3.11676 0.00037 0.00018 0.00001 0.00019 -3.11657 D2 -0.96962 -0.00019 0.00018 0.00005 0.00023 -0.96939 D3 1.04496 -0.00018 0.00019 0.00005 0.00023 1.04519 D4 -1.01897 0.00037 0.00021 -0.00001 0.00020 -1.01876 D5 1.12817 -0.00019 0.00022 0.00003 0.00025 1.12842 D6 -3.14044 -0.00018 0.00022 0.00002 0.00025 -3.14019 D7 1.07372 0.00037 0.00018 0.00001 0.00018 1.07391 D8 -3.06233 -0.00019 0.00019 0.00004 0.00023 -3.06210 D9 -1.04775 -0.00018 0.00019 0.00004 0.00023 -1.04752 D10 1.50796 -0.00201 0.00000 0.00000 0.00000 1.50796 D11 -2.66209 -0.00099 0.00001 -0.00002 -0.00000 -2.66210 D12 -0.64513 -0.00099 0.00002 -0.00006 -0.00004 -0.64517 D13 -0.64515 -0.00099 -0.00001 -0.00004 -0.00005 -0.64521 D14 1.46798 0.00002 -0.00000 -0.00006 -0.00006 1.46792 D15 -2.79825 0.00002 0.00001 -0.00010 -0.00009 -2.79834 D16 -2.66209 -0.00099 -0.00001 -0.00002 -0.00003 -2.66212 D17 -0.54896 0.00003 0.00000 -0.00003 -0.00003 -0.54899 D18 1.46800 0.00002 0.00001 -0.00007 -0.00006 1.46794 D19 -3.11663 0.00037 -0.00022 0.00000 -0.00022 -3.11685 D20 -1.01885 0.00037 -0.00020 -0.00002 -0.00021 -1.01907 D21 1.07382 0.00037 -0.00021 0.00002 -0.00019 1.07363 D22 1.04513 -0.00018 -0.00025 0.00002 -0.00024 1.04489 D23 -3.14028 -0.00018 -0.00023 -0.00000 -0.00023 -3.14050 D24 -1.04760 -0.00018 -0.00024 0.00004 -0.00021 -1.04781 D25 -0.96953 -0.00019 -0.00024 0.00004 -0.00020 -0.96974 D26 1.12825 -0.00019 -0.00021 0.00002 -0.00019 1.12805 D27 -3.06226 -0.00019 -0.00023 0.00005 -0.00017 -3.06244 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.761528D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4387 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7411 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7735 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4248 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7123 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5526 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6699 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9992 -DE/DX = -0.0008 ! ! A9 A(1,2,14) 108.3315 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 109.3727 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1871 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9875 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6673 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1849 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.372 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.334 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 110.0001 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.9899 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4403 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7404 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7721 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4237 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7134 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5531 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.5772 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.5554 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.8716 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.3825 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.6393 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.9337 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.5197 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.4584 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.0315 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 86.3999 -DE/DX = -0.002 ! ! D11 D(1,2,3,11) -152.5267 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -36.9634 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -36.9646 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) 84.1089 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -160.3279 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -152.5266 -DE/DX = -0.001 ! ! D17 D(14,2,3,11) -31.4531 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 84.1102 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.5699 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.376 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.5255 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 59.8814 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.9246 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.0231 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.5502 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.6437 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.4548 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932633 RMS(Int)= 0.00637147 Iteration 2 RMS(Cart)= 0.00004972 RMS(Int)= 0.00637138 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00637138 Iteration 1 RMS(Cart)= 0.00612727 RMS(Int)= 0.00419287 Iteration 2 RMS(Cart)= 0.00402793 RMS(Int)= 0.00464073 Iteration 3 RMS(Cart)= 0.00264894 RMS(Int)= 0.00533442 Iteration 4 RMS(Cart)= 0.00174255 RMS(Int)= 0.00590589 Iteration 5 RMS(Cart)= 0.00114652 RMS(Int)= 0.00631798 Iteration 6 RMS(Cart)= 0.00075446 RMS(Int)= 0.00660174 Iteration 7 RMS(Cart)= 0.00049651 RMS(Int)= 0.00679323 Iteration 8 RMS(Cart)= 0.00032677 RMS(Int)= 0.00692113 Iteration 9 RMS(Cart)= 0.00021507 RMS(Int)= 0.00700608 Iteration 10 RMS(Cart)= 0.00014155 RMS(Int)= 0.00706230 Iteration 11 RMS(Cart)= 0.00009317 RMS(Int)= 0.00709945 Iteration 12 RMS(Cart)= 0.00006132 RMS(Int)= 0.00712395 Iteration 13 RMS(Cart)= 0.00004036 RMS(Int)= 0.00714011 Iteration 14 RMS(Cart)= 0.00002657 RMS(Int)= 0.00715075 Iteration 15 RMS(Cart)= 0.00001749 RMS(Int)= 0.00715776 Iteration 16 RMS(Cart)= 0.00001151 RMS(Int)= 0.00716238 Iteration 17 RMS(Cart)= 0.00000758 RMS(Int)= 0.00716542 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00716742 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00716873 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00716960 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00717017 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313771 -0.457686 0.050636 2 6 0 0.134629 0.263626 1.324576 3 6 0 1.461878 -0.263652 1.897694 4 6 0 2.696628 0.457714 1.350609 5 1 0 3.618032 0.046826 1.770582 6 1 0 2.766378 0.372938 0.262486 7 1 0 2.664612 1.522498 1.597049 8 1 0 -1.251118 -0.046625 -0.332255 9 1 0 0.430603 -0.373101 -0.746114 10 1 0 -0.471458 -1.522435 0.242922 11 1 0 1.466611 -0.123482 2.983420 12 1 0 1.523810 -1.344704 1.732418 13 1 0 0.212388 1.344698 1.166239 14 1 0 -0.658928 0.123385 2.065572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531103 0.000000 3 C 2.569475 1.538856 0.000000 4 C 3.404466 2.569472 1.531103 0.000000 5 H 4.321091 3.518526 2.182098 1.092791 0.000000 6 H 3.197207 2.840086 2.186520 1.093648 1.762390 7 H 3.896574 2.838981 2.174232 1.093400 1.765428 8 H 1.092792 2.182118 3.518539 4.321005 5.304647 9 H 1.093645 2.186499 2.839934 3.197088 4.082867 10 H 1.093403 2.174242 2.839119 3.896759 4.638993 11 H 3.447126 2.162358 1.094748 2.125277 2.475600 12 H 2.644220 2.163998 1.095366 2.184031 2.514672 13 H 2.184034 1.095370 2.164034 2.644273 3.694336 14 H 2.125263 1.094749 2.162360 3.447130 4.287805 6 7 8 9 10 6 H 0.000000 7 H 1.764342 0.000000 8 H 4.082893 4.638674 0.000000 9 H 2.651356 3.751600 1.762399 0.000000 10 H 3.751853 4.576048 1.765422 1.764335 0.000000 11 H 3.056029 2.463023 4.287850 3.878795 3.636415 12 H 2.579723 3.088787 3.694335 2.877888 2.496254 13 H 2.878185 2.496119 2.514580 2.579834 3.088789 14 H 3.878932 3.636337 2.475715 3.056003 2.462909 11 12 13 14 11 H 0.000000 12 H 1.749189 0.000000 13 H 2.651561 3.045205 0.000000 14 H 2.328370 2.651533 1.749171 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.0050913 4.2316021 3.9109346 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4745326574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002436 -0.001560 -0.005678 Rot= 1.000000 0.000117 -0.000004 -0.000280 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505897556 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002495075 0.003430768 -0.002962658 2 6 -0.003500323 -0.005270959 0.003004988 3 6 0.000214408 0.005270232 0.004603474 4 6 0.000444361 -0.003431928 -0.003848645 5 1 0.000028116 -0.000010614 -0.000013705 6 1 0.000280260 0.000201547 -0.000234557 7 1 -0.000332217 -0.000258021 0.000136274 8 1 -0.000008990 0.000010484 -0.000030121 9 1 -0.000017861 -0.000200589 -0.000371655 10 1 0.000128485 0.000258744 0.000334713 11 1 -0.001569744 -0.001122467 0.000522339 12 1 0.001684517 0.000673217 -0.000840022 13 1 -0.000542896 -0.000672442 -0.001802026 14 1 0.000696809 0.001122029 0.001501603 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270959 RMS 0.002002213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004458150 RMS 0.001097595 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00263 0.01329 0.03690 0.04195 Eigenvalues --- 0.04843 0.05331 0.05436 0.05502 0.05586 Eigenvalues --- 0.07339 0.08863 0.10435 0.12959 0.13209 Eigenvalues --- 0.14885 0.15363 0.16001 0.16345 0.17160 Eigenvalues --- 0.20905 0.23086 0.27177 0.30798 0.31827 Eigenvalues --- 0.33058 0.33871 0.34090 0.34172 0.34276 Eigenvalues --- 0.34410 0.34675 0.34819 0.34980 0.35243 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.03828678D-04 EMin= 2.33788499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01676683 RMS(Int)= 0.00023110 Iteration 2 RMS(Cart)= 0.00023765 RMS(Int)= 0.00006644 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006644 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000262 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89337 0.00011 0.00000 0.00014 0.00014 2.89351 R2 2.06508 0.00002 0.00000 -0.00004 -0.00004 2.06504 R3 2.06669 0.00024 0.00000 0.00025 0.00025 2.06694 R4 2.06623 -0.00021 0.00000 -0.00030 -0.00030 2.06593 R5 2.90802 0.00031 0.00000 0.00252 0.00252 2.91054 R6 2.06995 -0.00044 0.00000 -0.00033 -0.00033 2.06962 R7 2.06878 0.00037 0.00000 -0.00017 -0.00017 2.06861 R8 2.89336 0.00011 0.00000 0.00003 0.00003 2.89339 R9 2.06877 0.00037 0.00000 -0.00019 -0.00019 2.06858 R10 2.06994 -0.00044 0.00000 -0.00024 -0.00024 2.06970 R11 2.06508 0.00002 0.00000 -0.00001 -0.00001 2.06506 R12 2.06669 0.00024 0.00000 0.00021 0.00021 2.06690 R13 2.06623 -0.00021 0.00000 -0.00029 -0.00029 2.06594 A1 1.94499 0.00004 0.00000 0.00085 0.00085 1.94584 A2 1.95023 0.00061 0.00000 -0.00121 -0.00121 1.94902 A3 1.93336 -0.00068 0.00000 -0.00054 -0.00054 1.93282 A4 1.87493 -0.00020 0.00000 0.00046 0.00046 1.87539 A5 1.87991 0.00022 0.00000 0.00033 0.00033 1.88024 A6 1.87716 0.00002 0.00000 0.00018 0.00018 1.87734 A7 1.98346 -0.00004 0.00000 -0.00084 -0.00097 1.98248 A8 1.94494 -0.00281 0.00000 -0.02392 -0.02389 1.92105 A9 1.86559 0.00280 0.00000 0.02392 0.02395 1.88953 A10 1.90792 0.00118 0.00000 0.00229 0.00212 1.91005 A11 1.90627 -0.00099 0.00000 0.00068 0.00054 1.90682 A12 1.85015 -0.00011 0.00000 -0.00131 -0.00114 1.84900 A13 1.98345 -0.00004 0.00000 -0.00042 -0.00055 1.98290 A14 1.90627 -0.00099 0.00000 0.00094 0.00080 1.90707 A15 1.90788 0.00118 0.00000 0.00205 0.00189 1.90977 A16 1.86561 0.00280 0.00000 0.02361 0.02362 1.88923 A17 1.94494 -0.00281 0.00000 -0.02399 -0.02395 1.92099 A18 1.85018 -0.00011 0.00000 -0.00139 -0.00123 1.84895 A19 1.94496 0.00004 0.00000 0.00051 0.00051 1.94547 A20 1.95026 0.00061 0.00000 -0.00101 -0.00101 1.94925 A21 1.93335 -0.00068 0.00000 -0.00049 -0.00049 1.93286 A22 1.87491 -0.00020 0.00000 0.00056 0.00056 1.87548 A23 1.87992 0.00022 0.00000 0.00030 0.00030 1.88022 A24 1.87717 0.00002 0.00000 0.00019 0.00019 1.87736 D1 -3.12822 0.00035 0.00000 0.01583 0.01581 -3.11241 D2 -0.96325 -0.00034 0.00000 -0.00075 -0.00065 -0.96390 D3 1.05070 -0.00031 0.00000 -0.00096 -0.00105 1.04966 D4 -1.03041 0.00053 0.00000 0.01617 0.01615 -1.01426 D5 1.13456 -0.00015 0.00000 -0.00041 -0.00031 1.13425 D6 -3.13467 -0.00013 0.00000 -0.00062 -0.00071 -3.13538 D7 1.06228 0.00050 0.00000 0.01521 0.01520 1.07748 D8 -3.05594 -0.00018 0.00000 -0.00136 -0.00126 -3.05720 D9 -1.04198 -0.00016 0.00000 -0.00157 -0.00166 -1.04364 D10 1.57079 -0.00446 0.00000 0.00000 0.00000 1.57079 D11 -2.63117 -0.00163 0.00000 0.03031 0.03030 -2.60087 D12 -0.61406 -0.00165 0.00000 0.03030 0.03032 -0.58373 D13 -0.61409 -0.00165 0.00000 0.03034 0.03036 -0.58373 D14 1.46713 0.00118 0.00000 0.06066 0.06066 1.52779 D15 -2.79894 0.00115 0.00000 0.06065 0.06068 -2.73826 D16 -2.63119 -0.00163 0.00000 0.03026 0.03025 -2.60094 D17 -0.54997 0.00120 0.00000 0.06057 0.06055 -0.48942 D18 1.46714 0.00118 0.00000 0.06056 0.06057 1.52772 D19 -3.12850 0.00035 0.00000 0.01496 0.01495 -3.11356 D20 -1.03071 0.00053 0.00000 0.01534 0.01533 -1.01539 D21 1.06201 0.00050 0.00000 0.01457 0.01456 1.07657 D22 1.05041 -0.00031 0.00000 -0.00220 -0.00228 1.04813 D23 -3.13499 -0.00013 0.00000 -0.00182 -0.00190 -3.13689 D24 -1.04227 -0.00016 0.00000 -0.00258 -0.00267 -1.04494 D25 -0.96360 -0.00034 0.00000 -0.00166 -0.00157 -0.96517 D26 1.13419 -0.00015 0.00000 -0.00128 -0.00118 1.13301 D27 -3.05628 -0.00018 0.00000 -0.00205 -0.00195 -3.05823 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.052602 0.001800 NO RMS Displacement 0.016786 0.001200 NO Predicted change in Energy=-2.062280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313904 -0.461767 0.054091 2 6 0 0.131985 0.262339 1.327419 3 6 0 1.461563 -0.262195 1.901239 4 6 0 2.694239 0.461823 1.352947 5 1 0 3.617886 0.044013 1.760976 6 1 0 2.754396 0.388842 0.263285 7 1 0 2.666507 1.523705 1.611461 8 1 0 -1.243756 -0.043765 -0.339359 9 1 0 0.438636 -0.389288 -0.736337 10 1 0 -0.483570 -1.523531 0.251704 11 1 0 1.454310 -0.150014 2.990098 12 1 0 1.541578 -1.337677 1.710249 13 1 0 0.215667 1.337849 1.138403 14 1 0 -0.655240 0.149664 2.079656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531179 0.000000 3 C 2.569838 1.540189 0.000000 4 C 3.404258 2.570135 1.531116 0.000000 5 H 4.316045 3.519538 2.182468 1.092784 0.000000 6 H 3.190887 2.832918 2.185900 1.093759 1.762839 7 H 3.905169 2.845263 2.173775 1.093249 1.765493 8 H 1.092774 2.182776 3.519481 4.315939 5.296667 9 H 1.093776 2.185804 2.831844 3.190179 4.065951 10 H 1.093243 2.173799 2.845255 3.905488 4.642956 11 H 3.441498 2.164043 1.094646 2.142903 2.495886 12 H 2.636833 2.166463 1.095236 2.166678 2.494534 13 H 2.166748 1.095195 2.166637 2.637569 3.692790 14 H 2.143192 1.094660 2.163866 3.441593 4.286295 6 7 8 9 10 6 H 0.000000 7 H 1.764431 0.000000 8 H 4.066393 4.642501 0.000000 9 H 2.639598 3.759668 1.762788 0.000000 10 H 3.760549 4.588853 1.765488 1.764425 0.000000 11 H 3.068566 2.484229 4.286740 3.869776 3.625015 12 H 2.558418 3.076155 3.692315 2.846349 2.502622 13 H 2.848085 2.502986 2.494505 2.558783 3.076144 14 H 3.870662 3.625079 2.497079 3.068688 2.484041 11 12 13 14 11 H 0.000000 12 H 1.748192 0.000000 13 H 2.678945 3.040310 0.000000 14 H 2.317092 2.678554 1.748205 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9869334 4.2330247 3.9123028 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4705268971 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.63D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001564 -0.002834 0.003423 Rot= 1.000000 0.000222 -0.000010 -0.000510 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506107205 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001261594 0.001728731 -0.001283726 2 6 -0.001688975 -0.003022002 0.001218176 3 6 0.000279539 0.002970673 0.002077978 4 6 0.000081046 -0.001712191 -0.001796595 5 1 0.000030218 -0.000005064 -0.000008169 6 1 0.000006031 0.000020002 -0.000013896 7 1 0.000011827 0.000031029 -0.000018697 8 1 -0.000025330 0.000015241 -0.000008253 9 1 0.000001573 -0.000021973 -0.000013906 10 1 0.000004996 -0.000033608 -0.000023273 11 1 -0.000039049 -0.000023143 0.000025778 12 1 0.000051830 0.000060050 -0.000076916 13 1 0.000033250 -0.000035940 -0.000092046 14 1 -0.000008550 0.000028197 0.000013546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022002 RMS 0.000965073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257649 RMS 0.000483103 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-04 DEPred=-2.06D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 9.3113D-01 4.4614D-01 Trust test= 1.02D+00 RLast= 1.49D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00263 0.01302 0.03702 0.04187 Eigenvalues --- 0.04829 0.05333 0.05443 0.05509 0.05584 Eigenvalues --- 0.07347 0.08848 0.10410 0.12946 0.13197 Eigenvalues --- 0.14917 0.15365 0.16006 0.16351 0.17159 Eigenvalues --- 0.20935 0.23047 0.27178 0.30794 0.31811 Eigenvalues --- 0.33047 0.33871 0.34089 0.34171 0.34276 Eigenvalues --- 0.34410 0.34679 0.34818 0.34978 0.35239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.43603934D-07 EMin= 2.33905665D-03 Quartic linear search produced a step of 0.04197. Iteration 1 RMS(Cart)= 0.00097507 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000296 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89351 -0.00006 0.00001 -0.00020 -0.00019 2.89332 R2 2.06504 0.00003 -0.00000 0.00008 0.00008 2.06512 R3 2.06694 0.00001 0.00001 0.00002 0.00003 2.06696 R4 2.06593 0.00003 -0.00001 0.00009 0.00008 2.06601 R5 2.91054 -0.00002 0.00011 -0.00011 -0.00000 2.91053 R6 2.06962 -0.00002 -0.00001 0.00003 0.00002 2.06964 R7 2.06861 0.00001 -0.00001 -0.00003 -0.00004 2.06857 R8 2.89339 -0.00003 0.00000 -0.00010 -0.00010 2.89329 R9 2.06858 0.00002 -0.00001 -0.00000 -0.00001 2.06857 R10 2.06970 -0.00004 -0.00001 -0.00004 -0.00005 2.06964 R11 2.06506 0.00002 -0.00000 0.00006 0.00006 2.06513 R12 2.06690 0.00001 0.00001 0.00003 0.00004 2.06694 R13 2.06594 0.00003 -0.00001 0.00009 0.00007 2.06602 A1 1.94584 -0.00001 0.00004 -0.00010 -0.00007 1.94577 A2 1.94902 0.00002 -0.00005 -0.00004 -0.00009 1.94893 A3 1.93282 0.00003 -0.00002 0.00046 0.00043 1.93325 A4 1.87539 -0.00000 0.00002 -0.00005 -0.00004 1.87535 A5 1.88024 -0.00001 0.00001 -0.00002 -0.00001 1.88023 A6 1.87734 -0.00003 0.00001 -0.00026 -0.00026 1.87708 A7 1.98248 0.00006 -0.00004 0.00022 0.00017 1.98265 A8 1.92105 -0.00095 -0.00100 -0.00027 -0.00127 1.91978 A9 1.88953 0.00089 0.00100 -0.00024 0.00076 1.89029 A10 1.91005 0.00002 0.00009 -0.00048 -0.00040 1.90965 A11 1.90682 -0.00003 0.00002 0.00051 0.00053 1.90735 A12 1.84900 0.00002 -0.00005 0.00028 0.00024 1.84924 A13 1.98290 0.00000 -0.00002 -0.00008 -0.00011 1.98279 A14 1.90707 -0.00004 0.00003 0.00029 0.00031 1.90739 A15 1.90977 0.00005 0.00008 -0.00029 -0.00022 1.90955 A16 1.88923 0.00093 0.00099 -0.00002 0.00097 1.89021 A17 1.92099 -0.00094 -0.00101 -0.00020 -0.00120 1.91978 A18 1.84895 0.00001 -0.00005 0.00034 0.00030 1.84924 A19 1.94547 0.00002 0.00002 0.00014 0.00016 1.94564 A20 1.94925 0.00001 -0.00004 -0.00017 -0.00021 1.94904 A21 1.93286 0.00003 -0.00002 0.00044 0.00041 1.93327 A22 1.87548 -0.00002 0.00002 -0.00014 -0.00011 1.87536 A23 1.88022 -0.00001 0.00001 -0.00000 0.00001 1.88023 A24 1.87736 -0.00003 0.00001 -0.00029 -0.00028 1.87708 D1 -3.11241 0.00043 0.00066 0.00030 0.00096 -3.11144 D2 -0.96390 -0.00022 -0.00003 -0.00037 -0.00040 -0.96430 D3 1.04966 -0.00021 -0.00004 -0.00032 -0.00037 1.04929 D4 -1.01426 0.00043 0.00068 0.00013 0.00081 -1.01345 D5 1.13425 -0.00022 -0.00001 -0.00054 -0.00055 1.13370 D6 -3.13538 -0.00021 -0.00003 -0.00049 -0.00052 -3.13590 D7 1.07748 0.00042 0.00064 0.00009 0.00072 1.07821 D8 -3.05720 -0.00022 -0.00005 -0.00059 -0.00064 -3.05783 D9 -1.04364 -0.00021 -0.00007 -0.00054 -0.00061 -1.04425 D10 1.57079 -0.00226 0.00000 0.00000 0.00000 1.57079 D11 -2.60087 -0.00110 0.00127 0.00013 0.00140 -2.59947 D12 -0.58373 -0.00108 0.00127 0.00054 0.00181 -0.58192 D13 -0.58373 -0.00109 0.00127 0.00056 0.00183 -0.58190 D14 1.52779 0.00007 0.00255 0.00069 0.00324 1.53103 D15 -2.73826 0.00009 0.00255 0.00110 0.00364 -2.73461 D16 -2.60094 -0.00110 0.00127 0.00020 0.00147 -2.59947 D17 -0.48942 0.00006 0.00254 0.00033 0.00287 -0.48655 D18 1.52772 0.00007 0.00254 0.00074 0.00328 1.53100 D19 -3.11356 0.00043 0.00063 0.00087 0.00149 -3.11206 D20 -1.01539 0.00042 0.00064 0.00068 0.00132 -1.01407 D21 1.07657 0.00041 0.00061 0.00049 0.00110 1.07766 D22 1.04813 -0.00019 -0.00010 0.00057 0.00047 1.04860 D23 -3.13689 -0.00019 -0.00008 0.00038 0.00029 -3.13659 D24 -1.04494 -0.00020 -0.00011 0.00019 0.00007 -1.04486 D25 -0.96517 -0.00022 -0.00007 0.00028 0.00022 -0.96495 D26 1.13301 -0.00022 -0.00005 0.00009 0.00004 1.13305 D27 -3.05823 -0.00023 -0.00008 -0.00010 -0.00018 -3.05841 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003007 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-4.985407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313914 -0.462081 0.054416 2 6 0 0.131912 0.262106 1.327600 3 6 0 1.461530 -0.262102 1.901622 4 6 0 2.693985 0.462121 1.353255 5 1 0 3.617921 0.043737 1.760130 6 1 0 2.753272 0.389982 0.263471 7 1 0 2.666917 1.523921 1.612344 8 1 0 -1.243333 -0.043486 -0.339545 9 1 0 0.439021 -0.390237 -0.735712 10 1 0 -0.484319 -1.523809 0.251827 11 1 0 1.453895 -0.151211 2.990606 12 1 0 1.542381 -1.337215 1.709072 13 1 0 0.216446 1.337246 1.136812 14 1 0 -0.655418 0.151028 2.079936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531079 0.000000 3 C 2.569895 1.540188 0.000000 4 C 3.404202 2.569997 1.531062 0.000000 5 H 4.315628 3.519521 2.182564 1.092817 0.000000 6 H 3.190195 2.832005 2.185716 1.093777 1.762808 7 H 3.905982 2.845963 2.174056 1.093288 1.765557 8 H 1.092816 2.182672 3.519504 4.315517 5.296040 9 H 1.093790 2.185663 2.831515 3.189853 4.064845 10 H 1.093286 2.174056 2.846060 3.906236 4.643335 11 H 3.441366 2.164269 1.094642 2.143576 2.497016 12 H 2.636205 2.166281 1.095208 2.165735 2.493493 13 H 2.165742 1.095204 2.166353 2.636455 3.692117 14 H 2.143655 1.094640 2.164241 3.441416 4.286632 6 7 8 9 10 6 H 0.000000 7 H 1.764294 0.000000 8 H 4.065018 4.642918 0.000000 9 H 2.638724 3.760437 1.762810 0.000000 10 H 3.760948 4.590202 1.765553 1.764306 0.000000 11 H 3.068964 2.485376 4.286788 3.869438 3.625136 12 H 2.557192 3.075717 3.691986 2.844493 2.503176 13 H 2.845263 2.503155 2.493393 2.557359 3.075696 14 H 3.869859 3.625104 2.497472 3.068980 2.485223 11 12 13 14 11 H 0.000000 12 H 1.748361 0.000000 13 H 2.680175 3.039462 0.000000 14 H 2.317298 2.680061 1.748354 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9881488 4.2331614 3.9124942 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4731791414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.63D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000079 -0.000267 0.000312 Rot= 1.000000 0.000015 0.000006 -0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506107726 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001204233 0.001609956 -0.001303379 2 6 -0.001608221 -0.002844056 0.001133429 3 6 0.000277053 0.002835701 0.001961290 4 6 0.000125101 -0.001604950 -0.001766357 5 1 0.000005086 0.000002065 -0.000001458 6 1 -0.000000120 0.000004591 -0.000004856 7 1 0.000002623 0.000009329 -0.000001238 8 1 -0.000005125 0.000000574 0.000000864 9 1 -0.000000265 -0.000006506 -0.000004043 10 1 -0.000000563 -0.000011507 -0.000005710 11 1 0.000002399 0.000003396 0.000002224 12 1 0.000001892 0.000009821 -0.000003522 13 1 0.000004495 -0.000004573 -0.000001674 14 1 -0.000008589 -0.000003841 -0.000005569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844056 RMS 0.000917781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162925 RMS 0.000462278 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 26 out of 101 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= -5.21D-07 DEPred=-4.99D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.30D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00234 0.00262 0.01300 0.03703 0.04160 Eigenvalues --- 0.04824 0.05337 0.05440 0.05507 0.05577 Eigenvalues --- 0.07324 0.08843 0.10495 0.12903 0.13000 Eigenvalues --- 0.14899 0.15379 0.15996 0.16315 0.17157 Eigenvalues --- 0.20977 0.22947 0.27142 0.30759 0.31808 Eigenvalues --- 0.33011 0.33871 0.34085 0.34173 0.34277 Eigenvalues --- 0.34410 0.34555 0.34800 0.34983 0.35199 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.05837480D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03088 -0.03088 Iteration 1 RMS(Cart)= 0.00008593 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89332 -0.00001 -0.00001 -0.00003 -0.00004 2.89328 R2 2.06512 0.00000 0.00000 0.00001 0.00001 2.06514 R3 2.06696 0.00000 0.00000 0.00001 0.00001 2.06697 R4 2.06601 0.00001 0.00000 0.00003 0.00003 2.06604 R5 2.91053 -0.00000 -0.00000 0.00000 0.00000 2.91054 R6 2.06964 -0.00000 0.00000 -0.00001 -0.00001 2.06963 R7 2.06857 0.00000 -0.00000 0.00001 0.00001 2.06857 R8 2.89329 -0.00001 -0.00000 -0.00003 -0.00003 2.89326 R9 2.06857 0.00000 -0.00000 0.00000 0.00000 2.06858 R10 2.06964 -0.00001 -0.00000 -0.00002 -0.00003 2.06962 R11 2.06513 0.00000 0.00000 0.00001 0.00001 2.06514 R12 2.06694 0.00000 0.00000 0.00001 0.00002 2.06696 R13 2.06602 0.00001 0.00000 0.00002 0.00002 2.06604 A1 1.94577 -0.00000 -0.00000 -0.00002 -0.00002 1.94575 A2 1.94893 0.00001 -0.00000 0.00007 0.00007 1.94900 A3 1.93325 0.00001 0.00001 0.00003 0.00004 1.93329 A4 1.87535 -0.00000 -0.00000 0.00000 -0.00000 1.87535 A5 1.88023 -0.00000 -0.00000 -0.00003 -0.00003 1.88020 A6 1.87708 -0.00001 -0.00001 -0.00006 -0.00007 1.87701 A7 1.98265 0.00001 0.00001 0.00001 0.00002 1.98267 A8 1.91978 -0.00086 -0.00004 0.00001 -0.00003 1.91975 A9 1.89029 0.00086 0.00002 -0.00008 -0.00006 1.89023 A10 1.90965 0.00003 -0.00001 -0.00002 -0.00003 1.90962 A11 1.90735 -0.00002 0.00002 0.00005 0.00007 1.90742 A12 1.84924 -0.00000 0.00001 0.00003 0.00004 1.84928 A13 1.98279 -0.00001 -0.00000 -0.00008 -0.00008 1.98270 A14 1.90739 -0.00002 0.00001 0.00003 0.00004 1.90743 A15 1.90955 0.00004 -0.00001 0.00002 0.00001 1.90956 A16 1.89021 0.00087 0.00003 -0.00002 0.00001 1.89022 A17 1.91978 -0.00086 -0.00004 0.00001 -0.00003 1.91976 A18 1.84924 -0.00001 0.00001 0.00005 0.00006 1.84930 A19 1.94564 0.00001 0.00001 0.00006 0.00007 1.94570 A20 1.94904 0.00000 -0.00001 0.00001 0.00000 1.94904 A21 1.93327 0.00000 0.00001 0.00001 0.00003 1.93330 A22 1.87536 -0.00000 -0.00000 -0.00002 -0.00002 1.87534 A23 1.88023 -0.00000 0.00000 -0.00002 -0.00002 1.88022 A24 1.87708 -0.00001 -0.00001 -0.00005 -0.00006 1.87701 D1 -3.11144 0.00040 0.00003 -0.00015 -0.00012 -3.11157 D2 -0.96430 -0.00021 -0.00001 -0.00016 -0.00018 -0.96448 D3 1.04929 -0.00020 -0.00001 -0.00017 -0.00018 1.04911 D4 -1.01345 0.00040 0.00003 -0.00012 -0.00009 -1.01354 D5 1.13370 -0.00021 -0.00002 -0.00012 -0.00014 1.13356 D6 -3.13590 -0.00020 -0.00002 -0.00013 -0.00015 -3.13605 D7 1.07821 0.00040 0.00002 -0.00012 -0.00010 1.07811 D8 -3.05783 -0.00021 -0.00002 -0.00013 -0.00015 -3.05798 D9 -1.04425 -0.00020 -0.00002 -0.00014 -0.00016 -1.04440 D10 1.57079 -0.00216 0.00000 0.00000 0.00000 1.57079 D11 -2.59947 -0.00107 0.00004 -0.00006 -0.00001 -2.59948 D12 -0.58192 -0.00106 0.00006 0.00003 0.00008 -0.58184 D13 -0.58190 -0.00107 0.00006 -0.00001 0.00005 -0.58185 D14 1.53103 0.00003 0.00010 -0.00007 0.00003 1.53106 D15 -2.73461 0.00003 0.00011 0.00002 0.00013 -2.73448 D16 -2.59947 -0.00107 0.00005 -0.00006 -0.00002 -2.59949 D17 -0.48655 0.00003 0.00009 -0.00012 -0.00003 -0.48658 D18 1.53100 0.00003 0.00010 -0.00003 0.00007 1.53106 D19 -3.11206 0.00040 0.00005 0.00012 0.00016 -3.11190 D20 -1.01407 0.00040 0.00004 0.00014 0.00019 -1.01388 D21 1.07766 0.00040 0.00003 0.00009 0.00013 1.07779 D22 1.04860 -0.00019 0.00001 0.00015 0.00016 1.04876 D23 -3.13659 -0.00019 0.00001 0.00017 0.00018 -3.13641 D24 -1.04486 -0.00019 0.00000 0.00012 0.00012 -1.04474 D25 -0.96495 -0.00021 0.00001 0.00009 0.00010 -0.96485 D26 1.13305 -0.00021 0.00000 0.00012 0.00012 1.13317 D27 -3.05841 -0.00021 -0.00001 0.00007 0.00006 -3.05835 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.850846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4845 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6656 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7672 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4498 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7293 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5488 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5975 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9952 -DE/DX = -0.0009 ! ! A9 A(1,2,14) 108.3059 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 109.4151 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2831 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9537 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6054 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2852 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4093 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3008 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.9955 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.9539 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4769 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6717 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7682 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4504 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7294 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5485 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.2726 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.2503 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 60.1198 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.0661 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.9561 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.6738 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.7767 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.201 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -59.8309 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 89.9998 -DE/DX = -0.0022 ! ! D11 D(1,2,3,11) -148.9385 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -33.3418 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) -33.3402 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) 87.7215 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -156.6818 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -148.9388 -DE/DX = -0.0011 ! ! D17 D(14,2,3,11) -27.8771 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 87.7196 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.308 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.1018 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.7455 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 60.0802 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.7136 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -59.8663 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.2874 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.9187 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.234 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933752 RMS(Int)= 0.00637095 Iteration 2 RMS(Cart)= 0.00005071 RMS(Int)= 0.00637086 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00637086 Iteration 1 RMS(Cart)= 0.00613282 RMS(Int)= 0.00419178 Iteration 2 RMS(Cart)= 0.00403058 RMS(Int)= 0.00463959 Iteration 3 RMS(Cart)= 0.00265009 RMS(Int)= 0.00533306 Iteration 4 RMS(Cart)= 0.00174294 RMS(Int)= 0.00590421 Iteration 5 RMS(Cart)= 0.00114655 RMS(Int)= 0.00631600 Iteration 6 RMS(Cart)= 0.00075434 RMS(Int)= 0.00659950 Iteration 7 RMS(Cart)= 0.00049633 RMS(Int)= 0.00679077 Iteration 8 RMS(Cart)= 0.00032660 RMS(Int)= 0.00691850 Iteration 9 RMS(Cart)= 0.00021491 RMS(Int)= 0.00700332 Iteration 10 RMS(Cart)= 0.00014143 RMS(Int)= 0.00705946 Iteration 11 RMS(Cart)= 0.00009307 RMS(Int)= 0.00709653 Iteration 12 RMS(Cart)= 0.00006125 RMS(Int)= 0.00712099 Iteration 13 RMS(Cart)= 0.00004031 RMS(Int)= 0.00713710 Iteration 14 RMS(Cart)= 0.00002652 RMS(Int)= 0.00714772 Iteration 15 RMS(Cart)= 0.00001746 RMS(Int)= 0.00715471 Iteration 16 RMS(Cart)= 0.00001149 RMS(Int)= 0.00715932 Iteration 17 RMS(Cart)= 0.00000756 RMS(Int)= 0.00716235 Iteration 18 RMS(Cart)= 0.00000497 RMS(Int)= 0.00716434 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.00716565 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00716652 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00716709 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00716746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331849 -0.473061 0.057529 2 6 0 0.143153 0.270122 1.309065 3 6 0 1.467321 -0.270137 1.880823 4 6 0 2.704006 0.473087 1.368489 5 1 0 3.623880 0.051076 1.780807 6 1 0 2.781114 0.425507 0.278425 7 1 0 2.666424 1.528753 1.650486 8 1 0 -1.262561 -0.050899 -0.329540 9 1 0 0.408919 -0.425673 -0.745892 10 1 0 -0.511603 -1.528681 0.278264 11 1 0 1.461638 -0.163741 2.970271 12 1 0 1.536142 -1.345177 1.683292 13 1 0 0.239651 1.345187 1.123593 14 1 0 -0.645940 0.163637 2.060223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531107 0.000000 3 C 2.569552 1.540198 0.000000 4 C 3.439510 2.569571 1.531097 0.000000 5 H 4.346516 3.519372 2.182642 1.092825 0.000000 6 H 3.247578 2.836407 2.185784 1.093823 1.762840 7 H 3.941372 2.840356 2.174145 1.093328 1.765570 8 H 1.092825 2.182684 3.519379 4.346437 5.323652 9 H 1.093832 2.185775 2.836202 3.247430 4.116731 10 H 1.093329 2.174154 2.840470 3.941549 4.674985 11 H 3.434581 2.164774 1.094645 2.124790 2.477147 12 H 2.625468 2.165561 1.095201 2.183825 2.513499 13 H 2.183834 1.095206 2.165604 2.625562 3.682344 14 H 2.124811 1.094644 2.164768 3.434588 4.280433 6 7 8 9 10 6 H 0.000000 7 H 1.764329 0.000000 8 H 4.116782 4.674690 0.000000 9 H 2.720486 3.828673 1.762852 0.000000 10 H 3.828947 4.618522 1.765560 1.764336 0.000000 11 H 3.055203 2.461276 4.280508 3.871266 3.606056 12 H 2.580490 3.088379 3.682308 2.831441 2.490188 13 H 2.831811 2.490088 2.513422 2.580614 3.088378 14 H 3.871444 3.605993 2.477340 3.055208 2.461171 11 12 13 14 11 H 0.000000 12 H 1.748615 0.000000 13 H 2.679615 3.038455 0.000000 14 H 2.318890 2.679567 1.748601 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.3157673 4.1651076 3.8910247 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3628591853 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.72D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002550 -0.001462 -0.005847 Rot= 1.000000 0.000112 0.000004 -0.000256 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505488413 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002598030 0.003424516 -0.003160996 2 6 -0.003647754 -0.005267855 0.003184434 3 6 0.000182353 0.005266125 0.004841966 4 6 0.000519156 -0.003423454 -0.004056709 5 1 0.000025868 -0.000003200 -0.000006367 6 1 0.000293819 0.000209171 -0.000206178 7 1 -0.000328555 -0.000252532 0.000125005 8 1 -0.000013498 0.000004077 -0.000022359 9 1 -0.000053073 -0.000208477 -0.000353154 10 1 0.000135106 0.000252415 0.000323682 11 1 -0.001574722 -0.001158893 0.000473440 12 1 0.001702736 0.000708011 -0.000815249 13 1 -0.000572651 -0.000707896 -0.001797418 14 1 0.000733185 0.001157992 0.001469902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267855 RMS 0.002048533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004573532 RMS 0.001120340 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00262 0.01302 0.03693 0.04168 Eigenvalues --- 0.04839 0.05337 0.05436 0.05506 0.05577 Eigenvalues --- 0.07319 0.08851 0.10492 0.12914 0.12999 Eigenvalues --- 0.14922 0.15378 0.15996 0.16310 0.17160 Eigenvalues --- 0.20956 0.22986 0.27141 0.30767 0.31826 Eigenvalues --- 0.33011 0.33871 0.34086 0.34173 0.34277 Eigenvalues --- 0.34410 0.34555 0.34802 0.34985 0.35202 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07809098D-04 EMin= 2.33988173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01656219 RMS(Int)= 0.00023678 Iteration 2 RMS(Cart)= 0.00024145 RMS(Int)= 0.00006844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006844 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000319 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000353 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89337 0.00011 0.00000 -0.00061 -0.00061 2.89276 R2 2.06514 0.00002 0.00000 0.00022 0.00022 2.06536 R3 2.06704 0.00021 0.00000 0.00033 0.00033 2.06737 R4 2.06609 -0.00020 0.00000 0.00027 0.00027 2.06637 R5 2.91055 0.00036 0.00000 0.00259 0.00259 2.91314 R6 2.06964 -0.00044 0.00000 -0.00050 -0.00050 2.06914 R7 2.06858 0.00037 0.00000 -0.00006 -0.00006 2.06852 R8 2.89335 0.00012 0.00000 -0.00047 -0.00047 2.89288 R9 2.06858 0.00037 0.00000 -0.00010 -0.00010 2.06848 R10 2.06963 -0.00044 0.00000 -0.00071 -0.00071 2.06892 R11 2.06514 0.00002 0.00000 0.00017 0.00017 2.06531 R12 2.06703 0.00022 0.00000 0.00045 0.00045 2.06748 R13 2.06609 -0.00020 0.00000 0.00019 0.00019 2.06628 A1 1.94574 0.00003 0.00000 0.00023 0.00023 1.94598 A2 1.94901 0.00062 0.00000 0.00020 0.00020 1.94921 A3 1.93331 -0.00067 0.00000 0.00040 0.00040 1.93371 A4 1.87535 -0.00021 0.00000 0.00045 0.00045 1.87580 A5 1.88018 0.00021 0.00000 -0.00029 -0.00029 1.87989 A6 1.87702 0.00001 0.00000 -0.00105 -0.00105 1.87597 A7 1.98220 0.00005 0.00000 0.00005 -0.00009 1.98211 A8 1.94483 -0.00289 0.00000 -0.02471 -0.02468 1.92015 A9 1.86508 0.00282 0.00000 0.02266 0.02266 1.88775 A10 1.90862 0.00116 0.00000 0.00170 0.00154 1.91016 A11 1.90805 -0.00102 0.00000 0.00187 0.00172 1.90977 A12 1.84961 -0.00009 0.00000 -0.00073 -0.00057 1.84903 A13 1.98224 0.00004 0.00000 -0.00141 -0.00155 1.98069 A14 1.90806 -0.00102 0.00000 0.00147 0.00135 1.90940 A15 1.90857 0.00116 0.00000 0.00238 0.00220 1.91076 A16 1.86507 0.00282 0.00000 0.02363 0.02365 1.88872 A17 1.94483 -0.00289 0.00000 -0.02471 -0.02469 1.92015 A18 1.84963 -0.00010 0.00000 -0.00042 -0.00026 1.84938 A19 1.94570 0.00003 0.00000 0.00146 0.00146 1.94716 A20 1.94904 0.00062 0.00000 -0.00081 -0.00081 1.94823 A21 1.93331 -0.00067 0.00000 0.00014 0.00014 1.93346 A22 1.87535 -0.00021 0.00000 0.00020 0.00020 1.87554 A23 1.88019 0.00021 0.00000 -0.00010 -0.00010 1.88009 A24 1.87702 0.00001 0.00000 -0.00095 -0.00095 1.87608 D1 -3.12319 0.00036 0.00000 0.01181 0.01180 -3.11140 D2 -0.95835 -0.00034 0.00000 -0.00544 -0.00535 -0.96370 D3 1.05462 -0.00033 0.00000 -0.00611 -0.00619 1.04842 D4 -1.02516 0.00054 0.00000 0.01268 0.01267 -1.01250 D5 1.13968 -0.00016 0.00000 -0.00457 -0.00448 1.13521 D6 -3.13054 -0.00015 0.00000 -0.00524 -0.00532 -3.13586 D7 1.06651 0.00052 0.00000 0.01175 0.01174 1.07824 D8 -3.05183 -0.00018 0.00000 -0.00550 -0.00540 -3.05724 D9 -1.03887 -0.00017 0.00000 -0.00616 -0.00625 -1.04512 D10 1.63362 -0.00457 0.00000 0.00000 0.00000 1.63363 D11 -2.56856 -0.00168 0.00000 0.03007 0.03007 -2.53850 D12 -0.55073 -0.00171 0.00000 0.03172 0.03174 -0.51899 D13 -0.55074 -0.00171 0.00000 0.03117 0.03119 -0.51955 D14 1.53026 0.00119 0.00000 0.06124 0.06125 1.59151 D15 -2.73509 0.00115 0.00000 0.06289 0.06292 -2.67217 D16 -2.56857 -0.00168 0.00000 0.03006 0.03005 -2.53852 D17 -0.48757 0.00122 0.00000 0.06013 0.06011 -0.42746 D18 1.53026 0.00119 0.00000 0.06177 0.06179 1.59205 D19 -3.12352 0.00036 0.00000 0.01560 0.01558 -3.10794 D20 -1.02551 0.00054 0.00000 0.01630 0.01628 -1.00923 D21 1.06618 0.00052 0.00000 0.01466 0.01464 1.08082 D22 1.05427 -0.00033 0.00000 -0.00160 -0.00168 1.05259 D23 -3.13090 -0.00015 0.00000 -0.00090 -0.00098 -3.13189 D24 -1.03921 -0.00017 0.00000 -0.00254 -0.00262 -1.04183 D25 -0.95872 -0.00034 0.00000 -0.00187 -0.00176 -0.96048 D26 1.13929 -0.00016 0.00000 -0.00117 -0.00106 1.13823 D27 -3.05220 -0.00018 0.00000 -0.00281 -0.00270 -3.05490 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.054787 0.001800 NO RMS Displacement 0.016578 0.001200 NO Predicted change in Energy=-2.084397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331889 -0.476615 0.061192 2 6 0 0.141092 0.268829 1.311753 3 6 0 1.466917 -0.269196 1.885468 4 6 0 2.701192 0.476480 1.371633 5 1 0 3.624160 0.048628 1.771055 6 1 0 2.768349 0.441002 0.280209 7 1 0 2.668276 1.529353 1.664818 8 1 0 -1.256767 -0.049021 -0.334129 9 1 0 0.414665 -0.440119 -0.737666 10 1 0 -0.521686 -1.529843 0.285631 11 1 0 1.449324 -0.190315 2.977075 12 1 0 1.554530 -1.337424 1.662181 13 1 0 0.244723 1.337009 1.094601 14 1 0 -0.642592 0.191233 2.072012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530784 0.000000 3 C 2.570351 1.541568 0.000000 4 C 3.438782 2.569206 1.530848 0.000000 5 H 4.341640 3.520115 2.183530 1.092916 0.000000 6 H 3.240596 2.827756 2.185169 1.094064 1.763233 7 H 3.949242 2.846091 2.174104 1.093427 1.765657 8 H 1.092939 2.182651 3.520446 4.341799 5.316464 9 H 1.094006 2.185765 2.831480 3.243070 4.102855 10 H 1.093473 2.174263 2.846620 3.948629 4.678258 11 H 3.428856 2.166929 1.094594 2.142250 2.498298 12 H 2.619682 2.168100 1.094826 2.165525 2.493264 13 H 2.165559 1.094944 2.167745 2.617536 3.679417 14 H 2.141484 1.094613 2.167215 3.428235 4.279730 6 7 8 9 10 6 H 0.000000 7 H 1.763991 0.000000 8 H 4.101109 4.678998 0.000000 9 H 2.711508 3.837905 1.763374 0.000000 10 H 3.835178 4.629977 1.765582 1.763913 0.000000 11 H 3.067813 2.482966 4.278664 3.864223 3.594868 12 H 2.558516 3.075524 3.680847 2.804232 2.498517 13 H 2.799062 2.497149 2.493356 2.558176 3.075817 14 H 3.861019 3.594193 2.494885 3.067685 2.483521 11 12 13 14 11 H 0.000000 12 H 1.748105 0.000000 13 H 2.706933 3.031556 0.000000 14 H 2.311023 2.707785 1.747989 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2998727 4.1669587 3.8930052 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3643712506 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001264 -0.002654 0.003741 Rot= 1.000000 0.000201 0.000050 -0.000435 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505702307 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001188327 0.001406163 -0.001684683 2 6 -0.001844988 -0.003084717 0.001388265 3 6 0.000251197 0.003172817 0.002178247 4 6 0.000394343 -0.001449320 -0.002061240 5 1 -0.000057232 -0.000020931 0.000020125 6 1 -0.000015907 -0.000051297 0.000066943 7 1 -0.000022459 -0.000101734 0.000011567 8 1 0.000052603 -0.000005527 -0.000011231 9 1 0.000007771 0.000079070 0.000059323 10 1 0.000013706 0.000126730 0.000046120 11 1 -0.000103434 -0.000109619 -0.000020043 12 1 0.000022323 -0.000087340 -0.000047291 13 1 -0.000020189 0.000025167 -0.000061512 14 1 0.000133941 0.000100539 0.000115410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172817 RMS 0.001006963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347592 RMS 0.000505339 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-04 DEPred=-2.08D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 9.3113D-01 4.5114D-01 Trust test= 1.03D+00 RLast= 1.50D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00263 0.01280 0.03706 0.04161 Eigenvalues --- 0.04826 0.05337 0.05437 0.05511 0.05571 Eigenvalues --- 0.07309 0.08835 0.10335 0.12911 0.13023 Eigenvalues --- 0.14876 0.15375 0.15977 0.16314 0.17159 Eigenvalues --- 0.21008 0.22952 0.27143 0.30748 0.31810 Eigenvalues --- 0.33042 0.33870 0.34089 0.34174 0.34277 Eigenvalues --- 0.34410 0.34552 0.34802 0.34984 0.35201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53024661D-06 EMin= 2.34022474D-03 Quartic linear search produced a step of 0.05333. Iteration 1 RMS(Cart)= 0.00114562 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89276 0.00013 -0.00003 0.00044 0.00040 2.89317 R2 2.06536 -0.00004 0.00001 -0.00017 -0.00016 2.06520 R3 2.06737 -0.00004 0.00002 -0.00016 -0.00014 2.06723 R4 2.06637 -0.00011 0.00001 -0.00029 -0.00028 2.06609 R5 2.91314 -0.00001 0.00014 -0.00024 -0.00010 2.91304 R6 2.06914 0.00003 -0.00003 0.00018 0.00016 2.06930 R7 2.06852 -0.00002 -0.00000 -0.00012 -0.00012 2.06839 R8 2.89288 0.00011 -0.00003 0.00035 0.00033 2.89321 R9 2.06848 -0.00003 -0.00001 -0.00012 -0.00012 2.06836 R10 2.06892 0.00010 -0.00004 0.00038 0.00034 2.06926 R11 2.06531 -0.00003 0.00001 -0.00015 -0.00014 2.06517 R12 2.06748 -0.00007 0.00002 -0.00025 -0.00022 2.06726 R13 2.06628 -0.00009 0.00001 -0.00023 -0.00022 2.06606 A1 1.94598 0.00005 0.00001 0.00029 0.00030 1.94628 A2 1.94921 -0.00011 0.00001 -0.00126 -0.00125 1.94796 A3 1.93371 -0.00007 0.00002 -0.00014 -0.00012 1.93359 A4 1.87580 0.00002 0.00002 0.00014 0.00016 1.87596 A5 1.87989 0.00003 -0.00002 0.00033 0.00032 1.88021 A6 1.87597 0.00010 -0.00006 0.00071 0.00066 1.87663 A7 1.98211 -0.00001 -0.00000 -0.00007 -0.00008 1.98203 A8 1.92015 -0.00097 -0.00132 0.00016 -0.00115 1.91900 A9 1.88775 0.00106 0.00121 0.00090 0.00211 1.88986 A10 1.91016 0.00008 0.00008 -0.00011 -0.00003 1.91013 A11 1.90977 -0.00013 0.00009 -0.00061 -0.00053 1.90925 A12 1.84903 -0.00003 -0.00003 -0.00029 -0.00031 1.84872 A13 1.98069 0.00019 -0.00008 0.00104 0.00094 1.98163 A14 1.90940 -0.00014 0.00007 -0.00027 -0.00020 1.90920 A15 1.91076 -0.00001 0.00012 -0.00066 -0.00055 1.91021 A16 1.88872 0.00095 0.00126 0.00019 0.00145 1.89017 A17 1.92015 -0.00099 -0.00132 0.00014 -0.00117 1.91898 A18 1.84938 0.00000 -0.00001 -0.00054 -0.00054 1.84883 A19 1.94716 -0.00007 0.00008 -0.00068 -0.00060 1.94655 A20 1.94823 -0.00003 -0.00004 -0.00051 -0.00055 1.94768 A21 1.93346 -0.00003 0.00001 0.00009 0.00010 1.93356 A22 1.87554 0.00004 0.00001 0.00034 0.00035 1.87589 A23 1.88009 0.00004 -0.00001 0.00018 0.00017 1.88026 A24 1.87608 0.00006 -0.00005 0.00066 0.00060 1.87668 D1 -3.11140 0.00042 0.00063 0.00103 0.00166 -3.10974 D2 -0.96370 -0.00021 -0.00029 0.00096 0.00068 -0.96301 D3 1.04842 -0.00016 -0.00033 0.00121 0.00087 1.04930 D4 -1.01250 0.00040 0.00068 0.00054 0.00122 -1.01128 D5 1.13521 -0.00023 -0.00024 0.00047 0.00024 1.13545 D6 -3.13586 -0.00019 -0.00028 0.00072 0.00043 -3.13543 D7 1.07824 0.00040 0.00063 0.00051 0.00114 1.07938 D8 -3.05724 -0.00023 -0.00029 0.00044 0.00016 -3.05708 D9 -1.04512 -0.00018 -0.00033 0.00069 0.00035 -1.04477 D10 1.63363 -0.00235 0.00000 0.00000 0.00000 1.63363 D11 -2.53850 -0.00110 0.00160 0.00074 0.00234 -2.53615 D12 -0.51899 -0.00118 0.00169 -0.00042 0.00127 -0.51772 D13 -0.51955 -0.00114 0.00166 -0.00008 0.00158 -0.51797 D14 1.59151 0.00010 0.00327 0.00066 0.00393 1.59544 D15 -2.67217 0.00002 0.00336 -0.00050 0.00285 -2.66931 D16 -2.53852 -0.00108 0.00160 0.00067 0.00227 -2.53625 D17 -0.42746 0.00017 0.00321 0.00141 0.00461 -0.42285 D18 1.59205 0.00008 0.00330 0.00024 0.00354 1.59559 D19 -3.10794 0.00042 0.00083 -0.00178 -0.00095 -3.10890 D20 -1.00923 0.00040 0.00087 -0.00217 -0.00130 -1.01053 D21 1.08082 0.00043 0.00078 -0.00162 -0.00084 1.07999 D22 1.05259 -0.00021 -0.00009 -0.00226 -0.00235 1.05024 D23 -3.13189 -0.00023 -0.00005 -0.00264 -0.00270 -3.13458 D24 -1.04183 -0.00020 -0.00014 -0.00209 -0.00223 -1.04406 D25 -0.96048 -0.00021 -0.00009 -0.00180 -0.00189 -0.96237 D26 1.13823 -0.00023 -0.00006 -0.00218 -0.00223 1.13600 D27 -3.05490 -0.00020 -0.00014 -0.00163 -0.00177 -3.05666 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003946 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-1.303511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332389 -0.476976 0.061319 2 6 0 0.140626 0.268654 1.312017 3 6 0 1.466929 -0.268733 1.885084 4 6 0 2.701578 0.476966 1.371663 5 1 0 3.623928 0.049040 1.772231 6 1 0 2.769154 0.440339 0.280420 7 1 0 2.668454 1.529858 1.664324 8 1 0 -1.256689 -0.049084 -0.334801 9 1 0 0.415158 -0.440206 -0.736493 10 1 0 -0.522514 -1.529940 0.286007 11 1 0 1.448555 -0.192222 2.976782 12 1 0 1.555132 -1.336739 1.660093 13 1 0 0.244128 1.336658 1.093531 14 1 0 -0.641756 0.192386 2.073658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530997 0.000000 3 C 2.570415 1.541516 0.000000 4 C 3.439762 2.570103 1.531021 0.000000 5 H 4.342392 3.520430 2.183200 1.092843 0.000000 6 H 3.241766 2.828928 2.184839 1.093947 1.763308 7 H 3.949945 2.846870 2.174241 1.093311 1.765615 8 H 1.092855 2.182992 3.520544 4.342421 5.316920 9 H 1.093929 2.185004 2.829893 3.242413 4.102349 10 H 1.093328 2.174256 2.847029 3.949821 4.679212 11 H 3.428232 2.166686 1.094529 2.143428 2.498279 12 H 2.618780 2.167780 1.095006 2.164960 2.492564 13 H 2.164972 1.095026 2.167736 2.618298 3.679897 14 H 2.143190 1.094547 2.166735 3.428070 4.278723 6 7 8 9 10 6 H 0.000000 7 H 1.764194 0.000000 8 H 4.101883 4.679348 0.000000 9 H 2.711231 3.836980 1.763350 0.000000 10 H 3.836289 4.630809 1.765602 1.764158 0.000000 11 H 3.068303 2.485208 4.278483 3.862359 3.593727 12 H 2.556434 3.075203 3.680217 2.801239 2.498410 13 H 2.800052 2.498096 2.492562 2.556459 3.075259 14 H 3.861540 3.593588 2.497424 3.068254 2.485221 11 12 13 14 11 H 0.000000 12 H 1.747840 0.000000 13 H 2.708275 3.030969 0.000000 14 H 2.309319 2.708427 1.747798 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.3022873 4.1656096 3.8917857 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3578912029 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000304 -0.000125 0.000140 Rot= 1.000000 0.000014 -0.000034 -0.000048 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505703742 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001228781 0.001502190 -0.001423523 2 6 -0.001729673 -0.002833077 0.001228528 3 6 0.000295909 0.002847967 0.002046702 4 6 0.000184185 -0.001521110 -0.001879775 5 1 -0.000002289 -0.000017896 0.000003554 6 1 0.000013169 -0.000009724 0.000012497 7 1 -0.000009847 -0.000026695 0.000001497 8 1 0.000009199 0.000010182 -0.000011093 9 1 -0.000001872 0.000020182 -0.000001924 10 1 0.000005874 0.000034894 0.000011620 11 1 0.000000929 -0.000008742 -0.000000926 12 1 -0.000004715 -0.000022321 0.000003393 13 1 -0.000006127 0.000013658 0.000001328 14 1 0.000016476 0.000010494 0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847967 RMS 0.000933426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220271 RMS 0.000474633 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 27 out of 101 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= -1.43D-06 DEPred=-1.30D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 9.3113D-01 3.3847D-02 Trust test= 1.10D+00 RLast= 1.13D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00259 0.01327 0.03705 0.04103 Eigenvalues --- 0.04806 0.05319 0.05444 0.05498 0.05558 Eigenvalues --- 0.07208 0.08830 0.10402 0.12503 0.12994 Eigenvalues --- 0.14838 0.15333 0.15820 0.16271 0.17160 Eigenvalues --- 0.20990 0.22589 0.27397 0.30541 0.31809 Eigenvalues --- 0.33012 0.33872 0.34087 0.34131 0.34231 Eigenvalues --- 0.34300 0.34410 0.34778 0.34964 0.35060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02015487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10974 -0.10974 Iteration 1 RMS(Cart)= 0.00027648 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89317 0.00002 0.00004 0.00001 0.00006 2.89322 R2 2.06520 -0.00000 -0.00002 0.00001 -0.00001 2.06519 R3 2.06723 0.00000 -0.00002 0.00001 -0.00000 2.06722 R4 2.06609 -0.00003 -0.00003 -0.00006 -0.00010 2.06599 R5 2.91304 0.00005 -0.00001 0.00017 0.00015 2.91320 R6 2.06930 0.00001 0.00002 0.00003 0.00004 2.06934 R7 2.06839 -0.00001 -0.00001 -0.00001 -0.00002 2.06837 R8 2.89321 0.00001 0.00004 -0.00003 0.00001 2.89322 R9 2.06836 -0.00000 -0.00001 0.00001 -0.00000 2.06836 R10 2.06926 0.00002 0.00004 0.00004 0.00007 2.06933 R11 2.06517 0.00001 -0.00001 0.00003 0.00001 2.06519 R12 2.06726 -0.00001 -0.00002 -0.00001 -0.00004 2.06722 R13 2.06606 -0.00002 -0.00002 -0.00005 -0.00007 2.06598 A1 1.94628 0.00001 0.00003 -0.00000 0.00003 1.94631 A2 1.94796 -0.00001 -0.00014 0.00000 -0.00013 1.94782 A3 1.93359 -0.00002 -0.00001 -0.00009 -0.00010 1.93349 A4 1.87596 -0.00001 0.00002 -0.00012 -0.00010 1.87586 A5 1.88021 0.00001 0.00004 0.00010 0.00013 1.88034 A6 1.87663 0.00002 0.00007 0.00011 0.00018 1.87681 A7 1.98203 0.00000 -0.00001 -0.00004 -0.00005 1.98198 A8 1.91900 -0.00089 -0.00013 0.00012 -0.00000 1.91900 A9 1.88986 0.00090 0.00023 0.00000 0.00023 1.89009 A10 1.91013 0.00004 -0.00000 0.00003 0.00003 1.91015 A11 1.90925 -0.00003 -0.00006 -0.00007 -0.00013 1.90912 A12 1.84872 -0.00001 -0.00003 -0.00005 -0.00008 1.84865 A13 1.98163 0.00006 0.00010 0.00020 0.00030 1.98194 A14 1.90920 -0.00004 -0.00002 -0.00006 -0.00008 1.90912 A15 1.91021 0.00001 -0.00006 -0.00002 -0.00009 1.91012 A16 1.89017 0.00087 0.00016 -0.00019 -0.00003 1.89014 A17 1.91898 -0.00090 -0.00013 0.00013 0.00000 1.91898 A18 1.84883 -0.00000 -0.00006 -0.00008 -0.00014 1.84869 A19 1.94655 -0.00002 -0.00007 -0.00017 -0.00023 1.94632 A20 1.94768 0.00002 -0.00006 0.00018 0.00012 1.94780 A21 1.93356 -0.00001 0.00001 -0.00008 -0.00007 1.93349 A22 1.87589 -0.00000 0.00004 -0.00008 -0.00004 1.87585 A23 1.88026 0.00002 0.00002 0.00008 0.00009 1.88036 A24 1.87668 0.00001 0.00007 0.00008 0.00015 1.87683 D1 -3.10974 0.00041 0.00018 0.00024 0.00042 -3.10932 D2 -0.96301 -0.00020 0.00008 0.00034 0.00042 -0.96259 D3 1.04930 -0.00019 0.00010 0.00036 0.00045 1.04975 D4 -1.01128 0.00040 0.00013 0.00009 0.00023 -1.01105 D5 1.13545 -0.00022 0.00003 0.00019 0.00022 1.13567 D6 -3.13543 -0.00020 0.00005 0.00021 0.00025 -3.13517 D7 1.07938 0.00041 0.00012 0.00018 0.00030 1.07968 D8 -3.05708 -0.00021 0.00002 0.00028 0.00030 -3.05678 D9 -1.04477 -0.00020 0.00004 0.00029 0.00033 -1.04444 D10 1.63363 -0.00222 0.00000 0.00000 -0.00000 1.63363 D11 -2.53615 -0.00109 0.00026 -0.00015 0.00011 -2.53605 D12 -0.51772 -0.00111 0.00014 -0.00030 -0.00016 -0.51788 D13 -0.51797 -0.00110 0.00017 -0.00015 0.00002 -0.51795 D14 1.59544 0.00003 0.00043 -0.00030 0.00013 1.59557 D15 -2.66931 0.00002 0.00031 -0.00045 -0.00014 -2.66945 D16 -2.53625 -0.00108 0.00025 -0.00008 0.00017 -2.53608 D17 -0.42285 0.00004 0.00051 -0.00022 0.00028 -0.42257 D18 1.59559 0.00003 0.00039 -0.00037 0.00002 1.59560 D19 -3.10890 0.00041 -0.00010 -0.00037 -0.00048 -3.10938 D20 -1.01053 0.00040 -0.00014 -0.00047 -0.00061 -1.01115 D21 1.07999 0.00041 -0.00009 -0.00030 -0.00040 1.07959 D22 1.05024 -0.00020 -0.00026 -0.00029 -0.00055 1.04968 D23 -3.13458 -0.00021 -0.00030 -0.00039 -0.00069 -3.13527 D24 -1.04406 -0.00020 -0.00025 -0.00023 -0.00047 -1.04453 D25 -0.96237 -0.00021 -0.00021 -0.00016 -0.00037 -0.96273 D26 1.13600 -0.00021 -0.00024 -0.00026 -0.00050 1.13550 D27 -3.05666 -0.00020 -0.00019 -0.00009 -0.00029 -3.05695 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-4.415906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0945 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5136 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6098 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7864 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4848 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7279 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5228 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5618 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9507 -DE/DX = -0.0009 ! ! A9 A(1,2,14) 108.2807 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 109.4423 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3919 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9241 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5392 -DE/DX = 0.0001 ! ! A14 A(2,3,11) 109.3891 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4469 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2986 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.9493 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.9304 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5294 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5939 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7845 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4808 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7311 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5259 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.1749 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.1765 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 60.1203 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -57.942 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 65.0564 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.6468 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.8439 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.1577 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -59.8609 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 93.5999 -DE/DX = -0.0022 ! ! D11 D(1,2,3,11) -145.3109 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -29.6631 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) -29.6773 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) 91.4119 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -152.9403 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -145.3166 -DE/DX = -0.0011 ! ! D17 D(14,2,3,11) -24.2274 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 91.4205 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.1268 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.8992 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.8787 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 60.1741 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.5983 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -59.8204 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.1395 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 65.0881 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.134 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934198 RMS(Int)= 0.00637038 Iteration 2 RMS(Cart)= 0.00005169 RMS(Int)= 0.00637030 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00637030 Iteration 1 RMS(Cart)= 0.00613415 RMS(Int)= 0.00419073 Iteration 2 RMS(Cart)= 0.00403053 RMS(Int)= 0.00463849 Iteration 3 RMS(Cart)= 0.00264951 RMS(Int)= 0.00533174 Iteration 4 RMS(Cart)= 0.00174222 RMS(Int)= 0.00590260 Iteration 5 RMS(Cart)= 0.00114586 RMS(Int)= 0.00631409 Iteration 6 RMS(Cart)= 0.00075375 RMS(Int)= 0.00659734 Iteration 7 RMS(Cart)= 0.00049586 RMS(Int)= 0.00678841 Iteration 8 RMS(Cart)= 0.00032623 RMS(Int)= 0.00691598 Iteration 9 RMS(Cart)= 0.00021463 RMS(Int)= 0.00700068 Iteration 10 RMS(Cart)= 0.00014122 RMS(Int)= 0.00705672 Iteration 11 RMS(Cart)= 0.00009291 RMS(Int)= 0.00709373 Iteration 12 RMS(Cart)= 0.00006113 RMS(Int)= 0.00711814 Iteration 13 RMS(Cart)= 0.00004022 RMS(Int)= 0.00713422 Iteration 14 RMS(Cart)= 0.00002647 RMS(Int)= 0.00714481 Iteration 15 RMS(Cart)= 0.00001741 RMS(Int)= 0.00715179 Iteration 16 RMS(Cart)= 0.00001146 RMS(Int)= 0.00715638 Iteration 17 RMS(Cart)= 0.00000754 RMS(Int)= 0.00715940 Iteration 18 RMS(Cart)= 0.00000496 RMS(Int)= 0.00716139 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00716270 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00716356 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00716413 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00716450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350479 -0.487647 0.064759 2 6 0 0.151874 0.276266 1.292878 3 6 0 1.473117 -0.276279 1.863454 4 6 0 2.711514 0.487661 1.387048 5 1 0 3.629570 0.056510 1.793997 6 1 0 2.797784 0.474910 0.296566 7 1 0 2.666853 1.533741 1.701730 8 1 0 -1.276138 -0.056422 -0.324510 9 1 0 0.384176 -0.475002 -0.745724 10 1 0 -0.549036 -1.533709 0.313042 11 1 0 1.456326 -0.204163 2.955475 12 1 0 1.549816 -1.344208 1.633717 13 1 0 0.266472 1.344214 1.079574 14 1 0 -0.631554 0.204129 2.053828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531077 0.000000 3 C 2.570113 1.541605 0.000000 4 C 3.474979 2.570081 1.531076 0.000000 5 H 4.373461 3.520481 2.183086 1.092852 0.000000 6 H 3.300274 2.834244 2.184986 1.093963 1.763300 7 H 3.983714 2.841395 2.174243 1.093299 1.765658 8 H 1.092854 2.183080 3.520500 4.373422 5.344792 9 H 1.093965 2.185009 2.834271 3.300294 4.155150 10 H 1.093304 2.174249 2.841480 3.983794 4.709860 11 H 3.420694 2.167173 1.094529 2.124637 2.477897 12 H 2.608917 2.167107 1.095050 2.183147 2.512584 13 H 2.183162 1.095055 2.167131 2.608919 3.671378 14 H 2.124607 1.094536 2.167181 3.420685 4.271590 6 7 8 9 10 6 H 0.000000 7 H 1.764299 0.000000 8 H 4.155104 4.709718 0.000000 9 H 2.795390 3.903293 1.763313 0.000000 10 H 3.903335 4.656141 1.765651 1.764293 0.000000 11 H 3.054578 2.461212 4.271591 3.862866 3.573741 12 H 2.579648 3.087877 3.671384 2.788543 2.487021 13 H 2.788608 2.486932 2.512544 2.579751 3.087890 14 H 3.862855 3.573700 2.477876 3.054573 2.461143 11 12 13 14 11 H 0.000000 12 H 1.747995 0.000000 13 H 2.707810 3.030126 0.000000 14 H 2.310609 2.707807 1.747975 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6477942 4.0992167 3.8697630 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2475496593 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.91D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002528 -0.001328 -0.006052 Rot= 1.000000 0.000101 -0.000012 -0.000243 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505078906 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002642217 0.003310236 -0.003295047 2 6 -0.003725995 -0.005129713 0.003322582 3 6 0.000136752 0.005130154 0.004980670 4 6 0.000582785 -0.003315208 -0.004182323 5 1 0.000023748 -0.000004510 0.000000340 6 1 0.000311394 0.000214080 -0.000174050 7 1 -0.000327560 -0.000255778 0.000114135 8 1 -0.000015449 0.000003644 -0.000019070 9 1 -0.000086235 -0.000210540 -0.000339462 10 1 0.000142390 0.000258767 0.000317225 11 1 -0.001577875 -0.001192788 0.000422643 12 1 0.001716644 0.000739268 -0.000792038 13 1 -0.000600723 -0.000740284 -0.001793538 14 1 0.000777907 0.001192673 0.001437933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130154 RMS 0.002053723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004585124 RMS 0.001124123 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00259 0.01327 0.03694 0.04110 Eigenvalues --- 0.04820 0.05320 0.05442 0.05498 0.05558 Eigenvalues --- 0.07203 0.08838 0.10400 0.12518 0.12995 Eigenvalues --- 0.14855 0.15340 0.15817 0.16266 0.17163 Eigenvalues --- 0.20970 0.22622 0.27395 0.30552 0.31827 Eigenvalues --- 0.33011 0.33872 0.34087 0.34131 0.34232 Eigenvalues --- 0.34301 0.34410 0.34779 0.34965 0.35061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18399015D-04 EMin= 2.34081038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01575494 RMS(Int)= 0.00023224 Iteration 2 RMS(Cart)= 0.00023567 RMS(Int)= 0.00006906 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006906 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000219 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89332 0.00012 0.00000 -0.00000 -0.00000 2.89332 R2 2.06519 0.00002 0.00000 0.00010 0.00010 2.06530 R3 2.06729 0.00019 0.00000 0.00021 0.00021 2.06751 R4 2.06605 -0.00020 0.00000 -0.00066 -0.00066 2.06539 R5 2.91321 0.00041 0.00000 0.00402 0.00402 2.91724 R6 2.06935 -0.00044 0.00000 -0.00006 -0.00006 2.06930 R7 2.06837 0.00036 0.00000 -0.00030 -0.00030 2.06807 R8 2.89331 0.00012 0.00000 -0.00029 -0.00029 2.89302 R9 2.06836 0.00037 0.00000 -0.00013 -0.00013 2.06823 R10 2.06935 -0.00043 0.00000 0.00005 0.00005 2.06939 R11 2.06519 0.00002 0.00000 0.00024 0.00024 2.06543 R12 2.06729 0.00020 0.00000 -0.00001 -0.00001 2.06729 R13 2.06604 -0.00020 0.00000 -0.00053 -0.00053 2.06550 A1 1.94631 0.00002 0.00000 0.00039 0.00039 1.94670 A2 1.94783 0.00064 0.00000 -0.00111 -0.00111 1.94672 A3 1.93350 -0.00067 0.00000 -0.00051 -0.00051 1.93299 A4 1.87586 -0.00021 0.00000 -0.00049 -0.00049 1.87538 A5 1.88031 0.00022 0.00000 0.00095 0.00095 1.88127 A6 1.87682 0.00001 0.00000 0.00085 0.00085 1.87767 A7 1.98150 0.00011 0.00000 -0.00017 -0.00031 1.98119 A8 1.94408 -0.00292 0.00000 -0.02473 -0.02470 1.91939 A9 1.86495 0.00281 0.00000 0.02472 0.02474 1.88970 A10 1.90917 0.00114 0.00000 0.00208 0.00192 1.91109 A11 1.90976 -0.00104 0.00000 0.00035 0.00020 1.90996 A12 1.84897 -0.00008 0.00000 -0.00152 -0.00135 1.84762 A13 1.98146 0.00012 0.00000 0.00202 0.00189 1.98335 A14 1.90976 -0.00104 0.00000 0.00052 0.00035 1.91010 A15 1.90914 0.00114 0.00000 0.00146 0.00133 1.91047 A16 1.86500 0.00281 0.00000 0.02315 0.02315 1.88815 A17 1.94407 -0.00292 0.00000 -0.02470 -0.02466 1.91941 A18 1.84902 -0.00008 0.00000 -0.00190 -0.00174 1.84728 A19 1.94632 0.00002 0.00000 -0.00107 -0.00107 1.94525 A20 1.94780 0.00065 0.00000 0.00042 0.00042 1.94822 A21 1.93350 -0.00067 0.00000 -0.00045 -0.00045 1.93305 A22 1.87585 -0.00021 0.00000 -0.00019 -0.00019 1.87566 A23 1.88033 0.00022 0.00000 0.00076 0.00076 1.88109 A24 1.87684 0.00001 0.00000 0.00060 0.00060 1.87743 D1 -3.12093 0.00036 0.00000 0.01409 0.01408 -3.10685 D2 -0.95648 -0.00034 0.00000 -0.00280 -0.00269 -0.95918 D3 1.05526 -0.00034 0.00000 -0.00323 -0.00332 1.05194 D4 -1.02267 0.00054 0.00000 0.01297 0.01296 -1.00971 D5 1.14178 -0.00016 0.00000 -0.00391 -0.00381 1.13797 D6 -3.12966 -0.00016 0.00000 -0.00434 -0.00444 -3.13410 D7 1.06809 0.00052 0.00000 0.01297 0.01296 1.08105 D8 -3.05065 -0.00018 0.00000 -0.00392 -0.00381 -3.05446 D9 -1.03890 -0.00018 0.00000 -0.00435 -0.00444 -1.04335 D10 1.69646 -0.00459 0.00000 0.00000 0.00000 1.69646 D11 -2.50513 -0.00167 0.00000 0.03105 0.03104 -2.47410 D12 -0.48677 -0.00172 0.00000 0.02988 0.02989 -0.45687 D13 -0.48684 -0.00171 0.00000 0.03104 0.03106 -0.45577 D14 1.59476 0.00120 0.00000 0.06209 0.06210 1.65685 D15 -2.67006 0.00115 0.00000 0.06092 0.06095 -2.60911 D16 -2.50517 -0.00167 0.00000 0.03151 0.03150 -2.47367 D17 -0.42357 0.00124 0.00000 0.06255 0.06253 -0.36104 D18 1.59479 0.00120 0.00000 0.06138 0.06139 1.65618 D19 -3.12099 0.00035 0.00000 0.00952 0.00953 -3.11146 D20 -1.02276 0.00054 0.00000 0.00884 0.00885 -1.01391 D21 1.06800 0.00052 0.00000 0.00957 0.00958 1.07758 D22 1.05520 -0.00034 0.00000 -0.00826 -0.00835 1.04684 D23 -3.12976 -0.00016 0.00000 -0.00894 -0.00904 -3.13880 D24 -1.03900 -0.00018 0.00000 -0.00821 -0.00831 -1.04730 D25 -0.95662 -0.00034 0.00000 -0.00649 -0.00640 -0.96302 D26 1.14161 -0.00016 0.00000 -0.00717 -0.00708 1.13453 D27 -3.05082 -0.00018 0.00000 -0.00644 -0.00635 -3.05716 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.052997 0.001800 NO RMS Displacement 0.015759 0.001200 NO Predicted change in Energy=-2.138293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352476 -0.491346 0.068228 2 6 0 0.148176 0.274817 1.295638 3 6 0 1.473359 -0.274290 1.866154 4 6 0 2.710633 0.491367 1.390088 5 1 0 3.629322 0.055024 1.790364 6 1 0 2.792862 0.486328 0.299235 7 1 0 2.668467 1.534756 1.712963 8 1 0 -1.272148 -0.054952 -0.329530 9 1 0 0.387811 -0.487212 -0.737355 10 1 0 -0.559797 -1.534323 0.320756 11 1 0 1.444843 -0.231341 2.959400 12 1 0 1.568716 -1.334959 1.611051 13 1 0 0.267084 1.335642 1.051529 14 1 0 -0.626559 0.230491 2.067314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531076 0.000000 3 C 2.571638 1.543734 0.000000 4 C 3.477884 2.573325 1.530920 0.000000 5 H 4.372527 3.522987 2.182285 1.092980 0.000000 6 H 3.301873 2.834065 2.185146 1.093960 1.763279 7 H 3.992035 2.848416 2.173569 1.093018 1.766025 8 H 1.092908 2.183401 3.522349 4.372424 5.341390 9 H 1.094078 2.184302 2.828782 3.298354 4.146177 10 H 1.092956 2.173617 2.847746 3.992819 4.715346 11 H 3.414211 2.169250 1.094462 2.141791 2.494113 12 H 2.604412 2.169976 1.095074 2.165240 2.492048 13 H 2.165323 1.095024 2.170390 2.607365 3.672942 14 H 2.143016 1.094378 2.169084 3.415192 4.268490 6 7 8 9 10 6 H 0.000000 7 H 1.764455 0.000000 8 H 4.148811 4.714594 0.000000 9 H 2.794024 3.910730 1.763131 0.000000 10 H 3.914565 4.666816 1.766028 1.764653 0.000000 11 H 3.067358 2.483941 4.269686 3.853413 3.560729 12 H 2.556654 3.074915 3.670801 2.761924 2.497033 13 H 2.768905 2.498756 2.492049 2.556849 3.074811 14 H 3.857978 3.561441 2.498625 3.067607 2.483847 11 12 13 14 11 H 0.000000 12 H 1.746815 0.000000 13 H 2.735420 3.023147 0.000000 14 H 2.302132 2.734601 1.746933 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6427355 4.0943147 3.8657739 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2079417407 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.90D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002038 -0.002333 0.003575 Rot= 1.000000 0.000184 -0.000065 -0.000447 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505298057 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001334145 0.001866429 -0.001507855 2 6 -0.001346307 -0.002815863 0.001375604 3 6 -0.000092496 0.002728407 0.002216562 4 6 0.000209170 -0.001760476 -0.001948273 5 1 -0.000006285 0.000104070 -0.000002295 6 1 -0.000090952 0.000028554 -0.000040028 7 1 0.000067893 0.000134707 -0.000004283 8 1 -0.000051745 -0.000058829 0.000064604 9 1 0.000010283 -0.000074115 0.000059304 10 1 -0.000038198 -0.000164440 -0.000062284 11 1 -0.000111177 -0.000044610 0.000010592 12 1 0.000059904 0.000142970 -0.000106033 13 1 0.000062200 -0.000112549 -0.000099575 14 1 -0.000006435 0.000025746 0.000043960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815863 RMS 0.000959299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298472 RMS 0.000498106 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.14D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 9.3113D-01 4.5200D-01 Trust test= 1.02D+00 RLast= 1.51D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00259 0.01271 0.03702 0.04107 Eigenvalues --- 0.04805 0.05316 0.05448 0.05500 0.05564 Eigenvalues --- 0.07220 0.08840 0.10308 0.12499 0.12997 Eigenvalues --- 0.14929 0.15503 0.15822 0.16266 0.17160 Eigenvalues --- 0.21008 0.22607 0.27411 0.30591 0.31809 Eigenvalues --- 0.32989 0.33869 0.34089 0.34186 0.34227 Eigenvalues --- 0.34300 0.34410 0.34779 0.34966 0.35063 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19880714D-06 EMin= 2.34084751D-03 Quartic linear search produced a step of 0.05224. Iteration 1 RMS(Cart)= 0.00170896 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89332 -0.00004 -0.00000 -0.00014 -0.00014 2.89318 R2 2.06530 -0.00000 0.00001 0.00001 0.00001 2.06531 R3 2.06751 -0.00004 0.00001 -0.00012 -0.00011 2.06740 R4 2.06539 0.00015 -0.00003 0.00049 0.00046 2.06584 R5 2.91724 -0.00040 0.00021 -0.00144 -0.00123 2.91601 R6 2.06930 -0.00008 -0.00000 -0.00016 -0.00017 2.06913 R7 2.06807 0.00003 -0.00002 0.00004 0.00003 2.06810 R8 2.89302 0.00002 -0.00002 0.00014 0.00013 2.89315 R9 2.06823 0.00001 -0.00001 -0.00004 -0.00005 2.06818 R10 2.06939 -0.00011 0.00000 -0.00029 -0.00029 2.06911 R11 2.06543 -0.00005 0.00001 -0.00013 -0.00012 2.06531 R12 2.06729 0.00003 -0.00000 0.00010 0.00010 2.06739 R13 2.06550 0.00012 -0.00003 0.00041 0.00038 2.06589 A1 1.94670 -0.00002 0.00002 -0.00010 -0.00008 1.94662 A2 1.94672 -0.00001 -0.00006 -0.00016 -0.00022 1.94650 A3 1.93299 0.00012 -0.00003 0.00094 0.00091 1.93391 A4 1.87538 0.00006 -0.00003 0.00078 0.00075 1.87613 A5 1.88127 -0.00007 0.00005 -0.00071 -0.00066 1.88061 A6 1.87767 -0.00008 0.00004 -0.00079 -0.00075 1.87692 A7 1.98119 0.00011 -0.00002 0.00057 0.00055 1.98174 A8 1.91939 -0.00097 -0.00129 -0.00055 -0.00184 1.91755 A9 1.88970 0.00089 0.00129 -0.00047 0.00082 1.89052 A10 1.91109 -0.00000 0.00010 -0.00068 -0.00059 1.91050 A11 1.90996 -0.00006 0.00001 0.00065 0.00066 1.91062 A12 1.84762 0.00004 -0.00007 0.00048 0.00042 1.84804 A13 1.98335 -0.00022 0.00010 -0.00135 -0.00126 1.98209 A14 1.91010 -0.00002 0.00002 0.00050 0.00051 1.91061 A15 1.91047 0.00012 0.00007 -0.00016 -0.00010 1.91037 A16 1.88815 0.00106 0.00121 0.00087 0.00208 1.89023 A17 1.91941 -0.00090 -0.00129 -0.00047 -0.00175 1.91766 A18 1.84728 -0.00001 -0.00009 0.00078 0.00070 1.84798 A19 1.94525 0.00011 -0.00006 0.00109 0.00104 1.94629 A20 1.94822 -0.00013 0.00002 -0.00132 -0.00129 1.94693 A21 1.93305 0.00011 -0.00002 0.00094 0.00091 1.93396 A22 1.87566 0.00004 -0.00001 0.00045 0.00044 1.87610 A23 1.88109 -0.00010 0.00004 -0.00058 -0.00054 1.88056 A24 1.87743 -0.00003 0.00003 -0.00064 -0.00061 1.87683 D1 -3.10685 0.00040 0.00074 -0.00301 -0.00228 -3.10913 D2 -0.95918 -0.00026 -0.00014 -0.00390 -0.00404 -0.96321 D3 1.05194 -0.00023 -0.00017 -0.00388 -0.00406 1.04788 D4 -1.00971 0.00045 0.00068 -0.00220 -0.00152 -1.01123 D5 1.13797 -0.00021 -0.00020 -0.00309 -0.00329 1.13468 D6 -3.13410 -0.00018 -0.00023 -0.00307 -0.00331 -3.13741 D7 1.08105 0.00042 0.00068 -0.00268 -0.00200 1.07904 D8 -3.05446 -0.00024 -0.00020 -0.00357 -0.00377 -3.05823 D9 -1.04335 -0.00021 -0.00023 -0.00355 -0.00379 -1.04714 D10 1.69646 -0.00230 0.00000 0.00000 0.00000 1.69646 D11 -2.47410 -0.00110 0.00162 0.00056 0.00219 -2.47191 D12 -0.45687 -0.00106 0.00156 0.00169 0.00325 -0.45362 D13 -0.45577 -0.00112 0.00162 0.00082 0.00244 -0.45333 D14 1.65685 0.00008 0.00324 0.00139 0.00463 1.66148 D15 -2.60911 0.00012 0.00318 0.00251 0.00570 -2.60341 D16 -2.47367 -0.00113 0.00165 0.00025 0.00190 -2.47177 D17 -0.36104 0.00007 0.00327 0.00082 0.00408 -0.35696 D18 1.65618 0.00011 0.00321 0.00194 0.00515 1.66133 D19 -3.11146 0.00042 0.00050 0.00096 0.00146 -3.11000 D20 -1.01391 0.00045 0.00046 0.00138 0.00184 -1.01207 D21 1.07758 0.00040 0.00050 0.00033 0.00083 1.07841 D22 1.04684 -0.00017 -0.00044 0.00059 0.00015 1.04699 D23 -3.13880 -0.00014 -0.00047 0.00101 0.00054 -3.13826 D24 -1.04730 -0.00019 -0.00043 -0.00004 -0.00048 -1.04778 D25 -0.96302 -0.00026 -0.00033 -0.00058 -0.00090 -0.96392 D26 1.13453 -0.00023 -0.00037 -0.00015 -0.00052 1.13401 D27 -3.05716 -0.00028 -0.00033 -0.00121 -0.00153 -3.05870 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005999 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-2.125962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351991 -0.491318 0.068572 2 6 0 0.148921 0.274665 1.295899 3 6 0 1.472884 -0.274627 1.867306 4 6 0 2.709799 0.491333 1.390580 5 1 0 3.629391 0.055578 1.789248 6 1 0 2.789688 0.486476 0.299497 7 1 0 2.668476 1.535061 1.713153 8 1 0 -1.272419 -0.055545 -0.328134 9 1 0 0.388037 -0.486570 -0.737169 10 1 0 -0.558680 -1.534960 0.319914 11 1 0 1.443313 -0.233393 2.960566 12 1 0 1.569302 -1.334497 1.609943 13 1 0 0.269899 1.334568 1.049216 14 1 0 -0.626326 0.233230 2.067242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531005 0.000000 3 C 2.571492 1.543083 0.000000 4 C 3.476762 2.571772 1.530987 0.000000 5 H 4.371639 3.522083 2.183037 1.092917 0.000000 6 H 3.298418 2.830430 2.184325 1.094015 1.763557 7 H 3.991752 2.847957 2.174436 1.093220 1.765791 8 H 1.092913 2.183283 3.522022 4.371626 5.340730 9 H 1.094022 2.184038 2.829329 3.297603 4.145248 10 H 1.093198 2.174393 2.847826 3.991885 4.714731 11 H 3.413689 2.169030 1.094436 2.143378 2.496883 12 H 2.603486 2.169218 1.094923 2.163911 2.491672 13 H 2.163856 1.094935 2.169321 2.603976 3.670102 14 H 2.143575 1.094392 2.169004 3.413828 4.268486 6 7 8 9 10 6 H 0.000000 7 H 1.764269 0.000000 8 H 4.145892 4.714608 0.000000 9 H 2.790953 3.910431 1.763578 0.000000 10 H 3.911290 4.666977 1.765803 1.764318 0.000000 11 H 3.067935 2.486863 4.268767 3.853692 3.560210 12 H 2.553930 3.074605 3.669773 2.761032 2.496530 13 H 2.762368 2.496834 2.491636 2.553757 3.074510 14 H 3.854635 3.560318 2.497729 3.067860 2.486811 11 12 13 14 11 H 0.000000 12 H 1.747136 0.000000 13 H 2.736541 3.021054 0.000000 14 H 2.301993 2.736361 1.747152 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6414017 4.0968708 3.8680226 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2277873976 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000196 -0.000166 0.000431 Rot= 1.000000 0.000005 0.000051 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505300328 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001227447 0.001540770 -0.001429896 2 6 -0.001591926 -0.002628200 0.001219529 3 6 0.000191978 0.002637783 0.002059228 4 6 0.000213433 -0.001523518 -0.001865669 5 1 -0.000004294 0.000023751 -0.000002102 6 1 -0.000023316 0.000008926 -0.000002217 7 1 0.000002647 0.000015745 0.000006337 8 1 0.000002488 -0.000016427 0.000014873 9 1 -0.000000061 -0.000023407 0.000007231 10 1 -0.000007923 -0.000029770 -0.000004784 11 1 -0.000005127 -0.000003732 -0.000012594 12 1 0.000007340 0.000000239 -0.000000303 13 1 -0.000001254 -0.000002116 0.000008603 14 1 -0.000011431 -0.000000044 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002637783 RMS 0.000898951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159847 RMS 0.000461607 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 28 out of 101 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= -2.27D-06 DEPred=-2.13D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 9.3113D-01 4.7518D-02 Trust test= 1.07D+00 RLast= 1.58D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00239 0.00257 0.01281 0.03693 0.04086 Eigenvalues --- 0.04785 0.05221 0.05434 0.05490 0.05559 Eigenvalues --- 0.07216 0.08834 0.10378 0.12310 0.12991 Eigenvalues --- 0.14934 0.15298 0.15681 0.16270 0.17157 Eigenvalues --- 0.21066 0.22372 0.27403 0.30490 0.31829 Eigenvalues --- 0.33001 0.33875 0.33901 0.34096 0.34235 Eigenvalues --- 0.34325 0.34413 0.34766 0.34923 0.35049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02369524D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99149 0.00851 Iteration 1 RMS(Cart)= 0.00049140 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89318 -0.00000 0.00000 -0.00002 -0.00002 2.89316 R2 2.06531 -0.00001 -0.00000 -0.00004 -0.00004 2.06527 R3 2.06740 -0.00001 0.00000 -0.00002 -0.00002 2.06738 R4 2.06584 0.00003 -0.00000 0.00010 0.00010 2.06594 R5 2.91601 -0.00002 0.00001 -0.00006 -0.00005 2.91595 R6 2.06913 -0.00000 0.00000 -0.00002 -0.00002 2.06911 R7 2.06810 0.00001 -0.00000 0.00003 0.00003 2.06813 R8 2.89315 -0.00001 -0.00000 -0.00002 -0.00002 2.89313 R9 2.06818 -0.00001 0.00000 -0.00005 -0.00005 2.06814 R10 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06909 R11 2.06531 -0.00001 0.00000 -0.00004 -0.00004 2.06528 R12 2.06739 0.00000 -0.00000 0.00000 0.00000 2.06739 R13 2.06589 0.00002 -0.00000 0.00006 0.00006 2.06595 A1 1.94662 -0.00000 0.00000 0.00003 0.00003 1.94665 A2 1.94650 0.00001 0.00000 0.00013 0.00013 1.94663 A3 1.93391 0.00001 -0.00001 0.00002 0.00001 1.93391 A4 1.87613 0.00001 -0.00001 0.00016 0.00015 1.87628 A5 1.88061 -0.00001 0.00001 -0.00016 -0.00015 1.88045 A6 1.87692 -0.00002 0.00001 -0.00019 -0.00018 1.87674 A7 1.98174 0.00001 -0.00000 0.00002 0.00001 1.98175 A8 1.91755 -0.00086 0.00002 0.00002 0.00003 1.91759 A9 1.89052 0.00086 -0.00001 -0.00007 -0.00008 1.89044 A10 1.91050 0.00003 0.00000 -0.00003 -0.00003 1.91047 A11 1.91062 -0.00002 -0.00001 0.00010 0.00009 1.91071 A12 1.84804 -0.00001 -0.00000 -0.00003 -0.00003 1.84801 A13 1.98209 -0.00004 0.00001 -0.00030 -0.00029 1.98180 A14 1.91061 -0.00001 -0.00000 0.00011 0.00010 1.91071 A15 1.91037 0.00005 0.00000 0.00006 0.00006 1.91043 A16 1.89023 0.00088 -0.00002 0.00019 0.00017 1.89040 A17 1.91766 -0.00086 0.00001 -0.00008 -0.00007 1.91759 A18 1.84798 -0.00001 -0.00001 0.00005 0.00005 1.84803 A19 1.94629 0.00003 -0.00001 0.00032 0.00031 1.94660 A20 1.94693 -0.00002 0.00001 -0.00021 -0.00020 1.94673 A21 1.93396 -0.00000 -0.00001 -0.00004 -0.00005 1.93392 A22 1.87610 0.00001 -0.00000 0.00015 0.00015 1.87625 A23 1.88056 -0.00001 0.00000 -0.00011 -0.00011 1.88045 A24 1.87683 0.00000 0.00001 -0.00011 -0.00010 1.87672 D1 -3.10913 0.00039 0.00002 0.00023 0.00025 -3.10888 D2 -0.96321 -0.00021 0.00003 0.00021 0.00025 -0.96297 D3 1.04788 -0.00020 0.00003 0.00015 0.00018 1.04806 D4 -1.01123 0.00041 0.00001 0.00054 0.00056 -1.01067 D5 1.13468 -0.00020 0.00003 0.00052 0.00055 1.13524 D6 -3.13741 -0.00019 0.00003 0.00046 0.00049 -3.13692 D7 1.07904 0.00040 0.00002 0.00040 0.00042 1.07946 D8 -3.05823 -0.00020 0.00003 0.00038 0.00042 -3.05781 D9 -1.04714 -0.00020 0.00003 0.00032 0.00035 -1.04678 D10 1.69646 -0.00216 -0.00000 0.00000 -0.00000 1.69646 D11 -2.47191 -0.00106 -0.00002 0.00012 0.00010 -2.47182 D12 -0.45362 -0.00106 -0.00003 0.00027 0.00025 -0.45337 D13 -0.45333 -0.00107 -0.00002 -0.00001 -0.00003 -0.45336 D14 1.66148 0.00002 -0.00004 0.00011 0.00007 1.66155 D15 -2.60341 0.00003 -0.00005 0.00027 0.00022 -2.60319 D16 -2.47177 -0.00107 -0.00002 -0.00001 -0.00002 -2.47180 D17 -0.35696 0.00003 -0.00003 0.00011 0.00007 -0.35689 D18 1.66133 0.00003 -0.00004 0.00027 0.00022 1.66155 D19 -3.11000 0.00040 -0.00001 0.00087 0.00086 -3.10914 D20 -1.01207 0.00041 -0.00002 0.00114 0.00112 -1.01095 D21 1.07841 0.00040 -0.00001 0.00083 0.00083 1.07924 D22 1.04699 -0.00019 -0.00000 0.00080 0.00080 1.04779 D23 -3.13826 -0.00018 -0.00000 0.00106 0.00106 -3.13720 D24 -1.04778 -0.00020 0.00000 0.00076 0.00076 -1.04702 D25 -0.96392 -0.00021 0.00001 0.00068 0.00068 -0.96324 D26 1.13401 -0.00020 0.00000 0.00094 0.00094 1.13495 D27 -3.05870 -0.00021 0.00001 0.00063 0.00065 -3.05805 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-4.502341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351820 -0.491337 0.068574 2 6 0 0.149046 0.274686 1.295880 3 6 0 1.472858 -0.274692 1.867481 4 6 0 2.709653 0.491344 1.390594 5 1 0 3.629536 0.055454 1.788389 6 1 0 2.788678 0.487212 0.299443 7 1 0 2.668589 1.534922 1.713795 8 1 0 -1.271998 -0.055363 -0.328438 9 1 0 0.388426 -0.487302 -0.736958 10 1 0 -0.559079 -1.534879 0.320086 11 1 0 1.443229 -0.233492 2.960716 12 1 0 1.569362 -1.334530 1.610042 13 1 0 0.270193 1.334548 1.049153 14 1 0 -0.626377 0.233426 2.067077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530993 0.000000 3 C 2.571469 1.543056 0.000000 4 C 3.476495 2.571501 1.530978 0.000000 5 H 4.371263 3.521993 2.183234 1.092897 0.000000 6 H 3.297512 2.829436 2.184175 1.094016 1.763637 7 H 3.991911 2.847972 2.174418 1.093252 1.765732 8 H 1.092895 2.183279 3.521988 4.371213 5.340250 9 H 1.094012 2.184115 2.829186 3.297320 4.144484 10 H 1.093250 2.174429 2.848030 3.992014 4.714824 11 H 3.413675 2.169063 1.094412 2.143478 2.497554 12 H 2.603467 2.169232 1.094918 2.163848 2.491622 13 H 2.163861 1.094924 2.169266 2.603563 3.669841 14 H 2.143520 1.094408 2.169058 3.413686 4.268739 6 7 8 9 10 6 H 0.000000 7 H 1.764231 0.000000 8 H 4.144600 4.714653 0.000000 9 H 2.790163 3.910847 1.763653 0.000000 10 H 3.911107 4.667328 1.765730 1.764235 0.000000 11 H 3.067901 2.486685 4.268808 3.853546 3.560306 12 H 2.554045 3.074544 3.669782 2.760582 2.496876 13 H 2.760944 2.496839 2.491578 2.554077 3.074548 14 H 3.853769 3.560267 2.497742 3.067880 2.486646 11 12 13 14 11 H 0.000000 12 H 1.747144 0.000000 13 H 2.736574 3.020995 0.000000 14 H 2.302146 2.736537 1.747134 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6402623 4.0973562 3.8684674 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2305383902 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000081 -0.000039 0.000007 Rot= 1.000000 0.000004 0.000011 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505300376 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216676 0.001476582 -0.001416595 2 6 -0.001622185 -0.002634010 0.001232795 3 6 0.000212148 0.002632745 0.002035152 4 6 0.000203942 -0.001471070 -0.001860483 5 1 -0.000004401 0.000002934 0.000000503 6 1 -0.000004293 0.000001530 -0.000000465 7 1 -0.000000218 0.000001134 -0.000000033 8 1 0.000001515 -0.000002246 0.000002880 9 1 0.000001617 -0.000002673 0.000001431 10 1 0.000000807 -0.000002451 -0.000000209 11 1 -0.000001804 -0.000001609 -0.000000874 12 1 -0.000001956 -0.000004964 0.000001898 13 1 -0.000000572 0.000003729 0.000003682 14 1 -0.000001275 0.000000369 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634010 RMS 0.000893655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156528 RMS 0.000460754 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.89D-08 DEPred=-4.50D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.98D-03 DXMaxT set to 5.54D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00244 0.00255 0.01293 0.03660 0.04112 Eigenvalues --- 0.04711 0.04952 0.05427 0.05500 0.05563 Eigenvalues --- 0.07239 0.08827 0.10321 0.12360 0.12960 Eigenvalues --- 0.14805 0.15135 0.15713 0.16276 0.17148 Eigenvalues --- 0.20865 0.22346 0.27389 0.30440 0.31900 Eigenvalues --- 0.33003 0.33662 0.33975 0.34097 0.34239 Eigenvalues --- 0.34357 0.34416 0.34722 0.34834 0.35052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.50094977D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03637 -0.03897 0.00260 Iteration 1 RMS(Cart)= 0.00004058 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89316 -0.00000 -0.00000 -0.00001 -0.00001 2.89315 R2 2.06527 -0.00000 -0.00000 -0.00001 -0.00001 2.06526 R3 2.06738 0.00000 -0.00000 -0.00000 -0.00000 2.06738 R4 2.06594 0.00000 0.00000 0.00001 0.00001 2.06595 R5 2.91595 -0.00000 0.00000 -0.00001 -0.00001 2.91594 R6 2.06911 0.00000 -0.00000 0.00001 0.00001 2.06911 R7 2.06813 0.00000 0.00000 0.00000 0.00001 2.06814 R8 2.89313 0.00000 -0.00000 0.00002 0.00002 2.89314 R9 2.06814 -0.00000 -0.00000 -0.00000 -0.00000 2.06814 R10 2.06909 0.00000 0.00000 0.00001 0.00001 2.06910 R11 2.06528 -0.00000 -0.00000 -0.00001 -0.00002 2.06526 R12 2.06739 0.00000 -0.00000 -0.00000 -0.00000 2.06739 R13 2.06595 0.00000 0.00000 0.00000 0.00001 2.06595 A1 1.94665 0.00000 0.00000 0.00001 0.00002 1.94666 A2 1.94663 -0.00000 0.00001 0.00000 0.00001 1.94664 A3 1.93391 -0.00000 -0.00000 -0.00002 -0.00002 1.93389 A4 1.87628 0.00000 0.00000 0.00003 0.00004 1.87632 A5 1.88045 -0.00000 -0.00000 -0.00000 -0.00001 1.88044 A6 1.87674 -0.00000 -0.00000 -0.00002 -0.00003 1.87671 A7 1.98175 0.00000 -0.00000 -0.00001 -0.00001 1.98174 A8 1.91759 -0.00086 0.00001 0.00004 0.00005 1.91763 A9 1.89044 0.00086 -0.00000 -0.00002 -0.00002 1.89042 A10 1.91047 0.00003 0.00000 0.00001 0.00001 1.91048 A11 1.91071 -0.00002 0.00000 -0.00001 -0.00000 1.91070 A12 1.84801 -0.00001 -0.00000 -0.00002 -0.00002 1.84799 A13 1.98180 0.00000 -0.00001 -0.00003 -0.00004 1.98176 A14 1.91071 -0.00002 0.00000 -0.00001 -0.00001 1.91071 A15 1.91043 0.00003 0.00000 0.00000 0.00001 1.91044 A16 1.89040 0.00087 0.00000 0.00002 0.00002 1.89042 A17 1.91759 -0.00086 0.00000 0.00004 0.00004 1.91763 A18 1.84803 -0.00001 -0.00000 -0.00002 -0.00002 1.84801 A19 1.94660 0.00000 0.00001 0.00002 0.00003 1.94662 A20 1.94673 -0.00000 -0.00000 -0.00003 -0.00003 1.94670 A21 1.93392 -0.00000 -0.00000 -0.00001 -0.00002 1.93390 A22 1.87625 0.00000 0.00000 0.00004 0.00004 1.87629 A23 1.88045 -0.00000 -0.00000 -0.00000 -0.00001 1.88044 A24 1.87672 0.00000 -0.00000 -0.00001 -0.00001 1.87671 D1 -3.10888 0.00040 0.00002 -0.00009 -0.00007 -3.10895 D2 -0.96297 -0.00021 0.00002 -0.00005 -0.00003 -0.96300 D3 1.04806 -0.00020 0.00002 -0.00006 -0.00004 1.04802 D4 -1.01067 0.00040 0.00002 -0.00003 -0.00001 -1.01069 D5 1.13524 -0.00020 0.00003 0.00000 0.00003 1.13527 D6 -3.13692 -0.00019 0.00003 -0.00001 0.00002 -3.13691 D7 1.07946 0.00040 0.00002 -0.00008 -0.00006 1.07941 D8 -3.05781 -0.00020 0.00002 -0.00004 -0.00002 -3.05783 D9 -1.04678 -0.00019 0.00002 -0.00005 -0.00003 -1.04681 D10 1.69646 -0.00216 -0.00000 0.00000 -0.00000 1.69646 D11 -2.47182 -0.00106 -0.00000 -0.00001 -0.00001 -2.47182 D12 -0.45337 -0.00107 0.00000 -0.00003 -0.00003 -0.45340 D13 -0.45336 -0.00107 -0.00001 -0.00005 -0.00006 -0.45342 D14 1.66155 0.00003 -0.00001 -0.00006 -0.00007 1.66149 D15 -2.60319 0.00002 -0.00001 -0.00008 -0.00009 -2.60328 D16 -2.47180 -0.00106 -0.00001 -0.00003 -0.00004 -2.47184 D17 -0.35689 0.00003 -0.00001 -0.00004 -0.00004 -0.35693 D18 1.66155 0.00003 -0.00001 -0.00006 -0.00006 1.66149 D19 -3.10914 0.00040 0.00003 -0.00001 0.00002 -3.10912 D20 -1.01095 0.00040 0.00004 0.00004 0.00007 -1.01088 D21 1.07924 0.00040 0.00003 -0.00001 0.00002 1.07926 D22 1.04779 -0.00019 0.00003 0.00001 0.00004 1.04783 D23 -3.13720 -0.00019 0.00004 0.00005 0.00009 -3.13711 D24 -1.04702 -0.00019 0.00003 0.00001 0.00004 -1.04698 D25 -0.96324 -0.00021 0.00003 -0.00000 0.00002 -0.96322 D26 1.13495 -0.00020 0.00004 0.00004 0.00008 1.13503 D27 -3.05805 -0.00021 0.00003 -0.00000 0.00003 -3.05802 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.656848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5346 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5337 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8052 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.503 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.742 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.546 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.8696 -DE/DX = -0.0009 ! ! A9 A(1,2,14) 108.3144 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 109.462 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4755 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8831 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.549 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4757 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4597 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.312 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.87 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.8842 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5318 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5393 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8052 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.501 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7418 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5283 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.1255 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.1739 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 60.0494 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -57.9074 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 65.0442 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.7325 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.8487 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.1996 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -59.9763 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 97.1999 -DE/DX = -0.0022 ! ! D11 D(1,2,3,11) -141.6246 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -25.9765 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) -25.9755 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) 95.2 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -149.1518 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -141.6236 -DE/DX = -0.0011 ! ! D17 D(14,2,3,11) -20.4481 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 95.2001 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.1407 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.9231 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.8357 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 60.0338 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.7485 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -59.9898 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.1896 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 65.028 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.2132 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933966 RMS(Int)= 0.00636994 Iteration 2 RMS(Cart)= 0.00005266 RMS(Int)= 0.00636985 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636985 Iteration 1 RMS(Cart)= 0.00613123 RMS(Int)= 0.00418982 Iteration 2 RMS(Cart)= 0.00402781 RMS(Int)= 0.00463754 Iteration 3 RMS(Cart)= 0.00264723 RMS(Int)= 0.00533060 Iteration 4 RMS(Cart)= 0.00174043 RMS(Int)= 0.00590120 Iteration 5 RMS(Cart)= 0.00114450 RMS(Int)= 0.00631244 Iteration 6 RMS(Cart)= 0.00075272 RMS(Int)= 0.00659546 Iteration 7 RMS(Cart)= 0.00049511 RMS(Int)= 0.00678635 Iteration 8 RMS(Cart)= 0.00032568 RMS(Int)= 0.00691378 Iteration 9 RMS(Cart)= 0.00021424 RMS(Int)= 0.00699837 Iteration 10 RMS(Cart)= 0.00014094 RMS(Int)= 0.00705434 Iteration 11 RMS(Cart)= 0.00009272 RMS(Int)= 0.00709129 Iteration 12 RMS(Cart)= 0.00006099 RMS(Int)= 0.00711565 Iteration 13 RMS(Cart)= 0.00004013 RMS(Int)= 0.00713171 Iteration 14 RMS(Cart)= 0.00002640 RMS(Int)= 0.00714228 Iteration 15 RMS(Cart)= 0.00001737 RMS(Int)= 0.00714924 Iteration 16 RMS(Cart)= 0.00001143 RMS(Int)= 0.00715382 Iteration 17 RMS(Cart)= 0.00000752 RMS(Int)= 0.00715683 Iteration 18 RMS(Cart)= 0.00000494 RMS(Int)= 0.00715881 Iteration 19 RMS(Cart)= 0.00000325 RMS(Int)= 0.00716012 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00716098 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00716154 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00716191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369615 -0.501568 0.072391 2 6 0 0.160661 0.281979 1.276112 3 6 0 1.479285 -0.281983 1.845504 4 6 0 2.719081 0.501579 1.406175 5 1 0 3.634900 0.062774 1.810078 6 1 0 2.816439 0.521440 0.316642 7 1 0 2.665950 1.537713 1.750949 8 1 0 -1.291488 -0.062703 -0.317428 9 1 0 0.356832 -0.521515 -0.745424 10 1 0 -0.584264 -1.537674 0.347480 11 1 0 1.450865 -0.244679 2.938911 12 1 0 1.564838 -1.341684 1.583618 13 1 0 0.292561 1.341701 1.034309 14 1 0 -0.615751 0.244620 2.046519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531040 0.000000 3 C 2.571105 1.543058 0.000000 4 C 3.510744 2.571118 1.531037 0.000000 5 H 4.401610 3.521861 2.183297 1.092892 0.000000 6 H 3.355166 2.833915 2.184236 1.094054 1.763690 7 H 4.023788 2.842324 2.174490 1.093282 1.765731 8 H 1.092892 2.183326 3.521867 4.401577 5.367618 9 H 1.094049 2.184191 2.833758 3.355043 4.197345 10 H 1.093282 2.174490 2.842370 4.023862 4.743623 11 H 3.405448 2.169538 1.094412 2.124747 2.477660 12 H 2.594554 2.168537 1.094929 2.182058 2.511760 13 H 2.182064 1.094932 2.168571 2.594626 3.661789 14 H 2.124750 1.094412 2.169537 3.405461 4.261103 6 7 8 9 10 6 H 0.000000 7 H 1.764282 0.000000 8 H 4.197420 4.743504 0.000000 9 H 2.874962 3.975464 1.763703 0.000000 10 H 3.975636 4.689522 1.765733 1.764279 0.000000 11 H 3.054181 2.462642 4.261146 3.853293 3.539646 12 H 2.577394 3.087292 3.661744 2.748889 2.486983 13 H 2.749150 2.486959 2.511724 2.577431 3.087289 14 H 3.853443 3.539634 2.477764 3.054148 2.462579 11 12 13 14 11 H 0.000000 12 H 1.747349 0.000000 13 H 2.736015 3.020096 0.000000 14 H 2.303623 2.735983 1.747336 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.0013458 4.0342002 3.8472093 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1286859785 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002693 -0.001210 -0.006214 Rot= 1.000000 0.000093 0.000001 -0.000214 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504689173 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002625337 0.003150820 -0.003352170 2 6 -0.003691268 -0.004853105 0.003399552 3 6 0.000053839 0.004854590 0.005015856 4 6 0.000643102 -0.003150700 -0.004210054 5 1 0.000017061 0.000003262 0.000004561 6 1 0.000309853 0.000219909 -0.000148146 7 1 -0.000326844 -0.000251536 0.000105041 8 1 -0.000014756 -0.000003362 -0.000009290 9 1 -0.000104620 -0.000220049 -0.000329954 10 1 0.000147609 0.000251468 0.000309512 11 1 -0.001586511 -0.001225469 0.000366531 12 1 0.001733270 0.000771809 -0.000768980 13 1 -0.000626997 -0.000773199 -0.001789105 14 1 0.000820927 0.001225562 0.001406646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005015856 RMS 0.002017624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496495 RMS 0.001108925 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00255 0.01292 0.03648 0.04119 Eigenvalues --- 0.04734 0.04948 0.05425 0.05500 0.05562 Eigenvalues --- 0.07234 0.08832 0.10318 0.12393 0.12957 Eigenvalues --- 0.14817 0.15138 0.15709 0.16271 0.17150 Eigenvalues --- 0.20849 0.22383 0.27387 0.30445 0.31919 Eigenvalues --- 0.33003 0.33662 0.33975 0.34097 0.34240 Eigenvalues --- 0.34358 0.34416 0.34720 0.34836 0.35056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37233238D-04 EMin= 2.43603184D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01623941 RMS(Int)= 0.00025264 Iteration 2 RMS(Cart)= 0.00025281 RMS(Int)= 0.00007488 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007488 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000239 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.00011 0.00000 -0.00022 -0.00022 2.89303 R2 2.06527 0.00001 0.00000 -0.00004 -0.00004 2.06523 R3 2.06745 0.00018 0.00000 0.00009 0.00009 2.06754 R4 2.06600 -0.00019 0.00000 -0.00012 -0.00012 2.06589 R5 2.91596 0.00041 0.00000 0.00294 0.00294 2.91890 R6 2.06912 -0.00043 0.00000 -0.00014 -0.00014 2.06898 R7 2.06814 0.00037 0.00000 -0.00017 -0.00017 2.06796 R8 2.89324 0.00011 0.00000 -0.00004 -0.00004 2.89320 R9 2.06814 0.00037 0.00000 -0.00019 -0.00019 2.06794 R10 2.06912 -0.00043 0.00000 -0.00008 -0.00008 2.06904 R11 2.06527 0.00001 0.00000 -0.00006 -0.00006 2.06520 R12 2.06746 0.00018 0.00000 0.00004 0.00004 2.06750 R13 2.06600 -0.00019 0.00000 -0.00012 -0.00012 2.06589 A1 1.94666 0.00002 0.00000 0.00039 0.00039 1.94705 A2 1.94664 0.00065 0.00000 -0.00097 -0.00097 1.94567 A3 1.93391 -0.00067 0.00000 -0.00005 -0.00005 1.93386 A4 1.87632 -0.00021 0.00000 0.00060 0.00060 1.87692 A5 1.88042 0.00021 0.00000 0.00020 0.00020 1.88062 A6 1.87672 0.00001 0.00000 -0.00013 -0.00013 1.87659 A7 1.98127 0.00013 0.00000 0.00031 0.00016 1.98143 A8 1.94273 -0.00290 0.00000 -0.02566 -0.02562 1.91710 A9 1.86530 0.00277 0.00000 0.02493 0.02494 1.89024 A10 1.90951 0.00113 0.00000 0.00187 0.00170 1.91122 A11 1.91135 -0.00105 0.00000 0.00067 0.00051 1.91186 A12 1.84830 -0.00008 0.00000 -0.00142 -0.00123 1.84707 A13 1.98129 0.00013 0.00000 0.00054 0.00039 1.98168 A14 1.91136 -0.00105 0.00000 0.00063 0.00046 1.91181 A15 1.90947 0.00114 0.00000 0.00174 0.00158 1.91105 A16 1.86530 0.00277 0.00000 0.02493 0.02494 1.89025 A17 1.94273 -0.00290 0.00000 -0.02568 -0.02563 1.91709 A18 1.84833 -0.00008 0.00000 -0.00149 -0.00131 1.84702 A19 1.94662 0.00002 0.00000 0.00012 0.00012 1.94674 A20 1.94670 0.00065 0.00000 -0.00092 -0.00092 1.94578 A21 1.93391 -0.00067 0.00000 0.00000 0.00000 1.93392 A22 1.87629 -0.00021 0.00000 0.00075 0.00075 1.87704 A23 1.88042 0.00021 0.00000 0.00016 0.00016 1.88058 A24 1.87672 0.00001 0.00000 -0.00008 -0.00008 1.87664 D1 -3.12056 0.00033 0.00000 0.01065 0.01065 -3.10991 D2 -0.95690 -0.00034 0.00000 -0.00683 -0.00673 -0.96363 D3 1.05354 -0.00034 0.00000 -0.00753 -0.00763 1.04591 D4 -1.02230 0.00052 0.00000 0.01102 0.01102 -1.01128 D5 1.14136 -0.00015 0.00000 -0.00646 -0.00636 1.13500 D6 -3.13138 -0.00015 0.00000 -0.00716 -0.00726 -3.13864 D7 1.06782 0.00050 0.00000 0.01018 0.01017 1.07799 D8 -3.05171 -0.00017 0.00000 -0.00731 -0.00720 -3.05891 D9 -1.04127 -0.00017 0.00000 -0.00800 -0.00810 -1.04937 D10 1.75929 -0.00450 0.00000 0.00000 0.00000 1.75929 D11 -2.44092 -0.00162 0.00000 0.03246 0.03245 -2.40847 D12 -0.42230 -0.00167 0.00000 0.03201 0.03203 -0.39027 D13 -0.42232 -0.00167 0.00000 0.03206 0.03208 -0.39023 D14 1.66067 0.00121 0.00000 0.06453 0.06453 1.72520 D15 -2.60390 0.00116 0.00000 0.06407 0.06411 -2.53979 D16 -2.44093 -0.00162 0.00000 0.03233 0.03232 -2.40861 D17 -0.35795 0.00125 0.00000 0.06480 0.06477 -0.29318 D18 1.66067 0.00121 0.00000 0.06434 0.06435 1.72502 D19 -3.12074 0.00033 0.00000 0.01050 0.01050 -3.11024 D20 -1.02249 0.00052 0.00000 0.01091 0.01091 -1.01158 D21 1.06767 0.00050 0.00000 0.01021 0.01021 1.07788 D22 1.05335 -0.00034 0.00000 -0.00777 -0.00787 1.04547 D23 -3.13159 -0.00015 0.00000 -0.00736 -0.00746 -3.13905 D24 -1.04143 -0.00017 0.00000 -0.00806 -0.00817 -1.04960 D25 -0.95712 -0.00034 0.00000 -0.00698 -0.00688 -0.96400 D26 1.14113 -0.00015 0.00000 -0.00657 -0.00647 1.13466 D27 -3.05190 -0.00017 0.00000 -0.00727 -0.00717 -3.05907 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.055033 0.001800 NO RMS Displacement 0.016246 0.001200 NO Predicted change in Energy=-2.238544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370997 -0.504765 0.076041 2 6 0 0.157870 0.280704 1.278983 3 6 0 1.479036 -0.280584 1.849344 4 6 0 2.717497 0.504806 1.409588 5 1 0 3.634897 0.061904 1.805256 6 1 0 2.808141 0.532728 0.319635 7 1 0 2.667333 1.538346 1.762305 8 1 0 -1.287975 -0.062101 -0.320905 9 1 0 0.360469 -0.532733 -0.737113 10 1 0 -0.593228 -1.538304 0.354503 11 1 0 1.437906 -0.273375 2.942856 12 1 0 1.583972 -1.331707 1.561403 13 1 0 0.295256 1.331833 1.005187 14 1 0 -0.609881 0.273248 2.058752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530925 0.000000 3 C 2.572447 1.544615 0.000000 4 C 3.512317 2.572736 1.531015 0.000000 5 H 4.399827 3.523429 2.183341 1.092857 0.000000 6 H 3.353006 2.829806 2.183577 1.094073 1.764163 7 H 4.031034 2.848275 2.174427 1.093220 1.765758 8 H 1.092870 2.183488 3.523359 4.399976 5.363823 9 H 1.094095 2.183430 2.829228 3.352670 4.187972 10 H 1.093221 2.174305 2.847927 4.030931 4.747883 11 H 3.397690 2.171168 1.094309 2.143322 2.496661 12 H 2.590760 2.171036 1.094889 2.163494 2.491568 13 H 2.163400 1.094857 2.171135 2.591287 3.661425 14 H 2.143248 1.094320 2.171210 3.398010 4.257589 6 7 8 9 10 6 H 0.000000 7 H 1.764197 0.000000 8 H 4.188350 4.748227 0.000000 9 H 2.871066 3.982221 1.764112 0.000000 10 H 3.982424 4.698824 1.765793 1.764182 0.000000 11 H 3.067350 2.487473 4.257604 3.843216 3.524929 12 H 2.552782 3.074286 3.661019 2.723691 2.497897 13 H 2.724545 2.498525 2.491624 2.552738 3.074164 14 H 3.843791 3.525406 2.497005 3.067253 2.487260 11 12 13 14 11 H 0.000000 12 H 1.746372 0.000000 13 H 2.763495 3.010750 0.000000 14 H 2.296490 2.763372 1.746389 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9917620 4.0321909 3.8457462 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1079317107 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001694 -0.002153 0.003851 Rot= 1.000000 0.000171 -0.000006 -0.000385 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504916744 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230356 0.001377081 -0.001408897 2 6 -0.001558936 -0.002531423 0.001328280 3 6 0.000115038 0.002528627 0.002043465 4 6 0.000131253 -0.001402414 -0.001821330 5 1 0.000038737 -0.000003319 -0.000000620 6 1 0.000007653 -0.000011387 0.000005880 7 1 0.000019536 0.000024372 -0.000004907 8 1 -0.000024764 0.000006411 -0.000008457 9 1 -0.000015310 0.000008259 0.000006014 10 1 -0.000016277 -0.000024743 -0.000022735 11 1 -0.000032213 -0.000036602 0.000010286 12 1 0.000029536 0.000085784 -0.000082240 13 1 0.000049859 -0.000064522 -0.000076623 14 1 0.000025532 0.000043877 0.000031883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531423 RMS 0.000871790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107831 RMS 0.000451224 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-04 DEPred=-2.24D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 9.3113D-01 4.7104D-01 Trust test= 1.02D+00 RLast= 1.57D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00255 0.01261 0.03660 0.04112 Eigenvalues --- 0.04711 0.04955 0.05427 0.05506 0.05562 Eigenvalues --- 0.07241 0.08828 0.10299 0.12361 0.12959 Eigenvalues --- 0.14804 0.15210 0.15715 0.16275 0.17148 Eigenvalues --- 0.20894 0.22351 0.27392 0.30449 0.31900 Eigenvalues --- 0.32990 0.33662 0.33975 0.34096 0.34238 Eigenvalues --- 0.34358 0.34417 0.34727 0.34836 0.35053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.38030873D-07 EMin= 2.43522596D-03 Quartic linear search produced a step of 0.04465. Iteration 1 RMS(Cart)= 0.00093273 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89303 0.00002 -0.00001 0.00002 0.00002 2.89304 R2 2.06523 0.00003 -0.00000 0.00007 0.00006 2.06529 R3 2.06754 -0.00002 0.00000 -0.00005 -0.00004 2.06750 R4 2.06589 0.00002 -0.00001 0.00009 0.00008 2.06597 R5 2.91890 -0.00011 0.00013 -0.00045 -0.00032 2.91858 R6 2.06898 -0.00004 -0.00001 -0.00002 -0.00002 2.06896 R7 2.06796 0.00000 -0.00001 -0.00004 -0.00005 2.06791 R8 2.89320 -0.00003 -0.00000 -0.00013 -0.00013 2.89307 R9 2.06794 0.00001 -0.00001 -0.00003 -0.00004 2.06791 R10 2.06904 -0.00006 -0.00000 -0.00009 -0.00009 2.06895 R11 2.06520 0.00003 -0.00000 0.00009 0.00009 2.06529 R12 2.06750 -0.00001 0.00000 -0.00002 -0.00001 2.06748 R13 2.06589 0.00002 -0.00001 0.00008 0.00007 2.06596 A1 1.94705 -0.00001 0.00002 -0.00015 -0.00013 1.94692 A2 1.94567 -0.00000 -0.00004 -0.00021 -0.00026 1.94541 A3 1.93386 0.00005 -0.00000 0.00061 0.00061 1.93446 A4 1.87692 -0.00000 0.00003 -0.00009 -0.00006 1.87686 A5 1.88062 -0.00002 0.00001 -0.00013 -0.00012 1.88049 A6 1.87659 -0.00001 -0.00001 -0.00004 -0.00004 1.87655 A7 1.98143 0.00008 0.00001 0.00029 0.00028 1.98171 A8 1.91710 -0.00088 -0.00114 -0.00020 -0.00134 1.91576 A9 1.89024 0.00084 0.00111 -0.00002 0.00110 1.89134 A10 1.91122 -0.00000 0.00008 -0.00067 -0.00060 1.91062 A11 1.91186 -0.00006 0.00002 0.00036 0.00038 1.91224 A12 1.84707 0.00002 -0.00006 0.00025 0.00020 1.84727 A13 1.98168 0.00004 0.00002 0.00008 0.00009 1.98177 A14 1.91181 -0.00004 0.00002 0.00040 0.00041 1.91223 A15 1.91105 0.00002 0.00007 -0.00052 -0.00045 1.91060 A16 1.89025 0.00085 0.00111 -0.00005 0.00106 1.89131 A17 1.91709 -0.00088 -0.00114 -0.00021 -0.00135 1.91574 A18 1.84702 0.00002 -0.00006 0.00032 0.00027 1.84729 A19 1.94674 0.00002 0.00001 0.00011 0.00011 1.94686 A20 1.94578 -0.00001 -0.00004 -0.00031 -0.00035 1.94543 A21 1.93392 0.00003 0.00000 0.00051 0.00051 1.93443 A22 1.87704 -0.00001 0.00003 -0.00018 -0.00015 1.87689 A23 1.88058 -0.00002 0.00001 -0.00008 -0.00007 1.88051 A24 1.87664 -0.00001 -0.00000 -0.00007 -0.00007 1.87657 D1 -3.10991 0.00040 0.00048 -0.00060 -0.00012 -3.11003 D2 -0.96363 -0.00021 -0.00030 -0.00142 -0.00171 -0.96534 D3 1.04591 -0.00019 -0.00034 -0.00124 -0.00158 1.04433 D4 -1.01128 0.00039 0.00049 -0.00096 -0.00047 -1.01175 D5 1.13500 -0.00022 -0.00028 -0.00178 -0.00206 1.13295 D6 -3.13864 -0.00020 -0.00032 -0.00160 -0.00193 -3.14057 D7 1.07799 0.00040 0.00045 -0.00074 -0.00029 1.07770 D8 -3.05891 -0.00021 -0.00032 -0.00156 -0.00188 -3.06079 D9 -1.04937 -0.00019 -0.00036 -0.00138 -0.00175 -1.05112 D10 1.75929 -0.00211 0.00000 0.00000 0.00000 1.75929 D11 -2.40847 -0.00102 0.00145 0.00028 0.00173 -2.40674 D12 -0.39027 -0.00101 0.00143 0.00060 0.00203 -0.38824 D13 -0.39023 -0.00102 0.00143 0.00056 0.00200 -0.38823 D14 1.72520 0.00007 0.00288 0.00084 0.00372 1.72892 D15 -2.53979 0.00008 0.00286 0.00116 0.00403 -2.53576 D16 -2.40861 -0.00101 0.00144 0.00044 0.00188 -2.40673 D17 -0.29318 0.00008 0.00289 0.00072 0.00361 -0.28957 D18 1.72502 0.00008 0.00287 0.00104 0.00391 1.72893 D19 -3.11024 0.00040 0.00047 -0.00027 0.00020 -3.11004 D20 -1.01158 0.00039 0.00049 -0.00064 -0.00016 -1.01174 D21 1.07788 0.00039 0.00046 -0.00059 -0.00013 1.07774 D22 1.04547 -0.00018 -0.00035 -0.00080 -0.00115 1.04432 D23 -3.13905 -0.00020 -0.00033 -0.00117 -0.00151 -3.14056 D24 -1.04960 -0.00019 -0.00036 -0.00111 -0.00148 -1.05108 D25 -0.96400 -0.00020 -0.00031 -0.00104 -0.00134 -0.96534 D26 1.13466 -0.00022 -0.00029 -0.00141 -0.00170 1.13297 D27 -3.05907 -0.00021 -0.00032 -0.00136 -0.00168 -3.06074 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-6.723639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371148 -0.505012 0.076326 2 6 0 0.157838 0.280464 1.279221 3 6 0 1.478929 -0.280434 1.849686 4 6 0 2.717295 0.505005 1.409991 5 1 0 3.634820 0.062216 1.805624 6 1 0 2.807828 0.532449 0.320024 7 1 0 2.667398 1.538765 1.762219 8 1 0 -1.288262 -0.062311 -0.320357 9 1 0 0.360211 -0.532415 -0.736913 10 1 0 -0.593266 -1.538799 0.354128 11 1 0 1.437452 -0.274891 2.943175 12 1 0 1.584642 -1.330930 1.559929 13 1 0 0.296243 1.330967 1.003591 14 1 0 -0.609687 0.274924 2.059189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530933 0.000000 3 C 2.572553 1.544447 0.000000 4 C 3.512446 2.572613 1.530946 0.000000 5 H 4.400000 3.523371 2.183396 1.092905 0.000000 6 H 3.352850 2.829489 2.183259 1.094065 1.764098 7 H 4.031380 2.848597 2.174763 1.093259 1.765782 8 H 1.092904 2.183426 3.523352 4.400049 5.363958 9 H 1.094073 2.183237 2.829403 3.352802 4.188215 10 H 1.093264 2.174780 2.848537 4.031351 4.748347 11 H 3.397472 2.171307 1.094289 2.144035 2.497216 12 H 2.590045 2.170520 1.094841 2.162415 2.490874 13 H 2.162417 1.094844 2.170537 2.590147 3.660476 14 H 2.144050 1.094292 2.171320 3.397529 4.257392 6 7 8 9 10 6 H 0.000000 7 H 1.764177 0.000000 8 H 4.188291 4.748454 0.000000 9 H 2.870868 3.982281 1.764081 0.000000 10 H 3.982295 4.699580 1.765776 1.764171 0.000000 11 H 3.067678 2.489332 4.257387 3.843152 3.524832 12 H 2.550633 3.073830 3.660388 2.722561 2.498088 13 H 2.722674 2.498214 2.490927 2.550615 3.073855 14 H 3.843231 3.524879 2.497285 3.067685 2.489396 11 12 13 14 11 H 0.000000 12 H 1.746497 0.000000 13 H 2.764620 3.009182 0.000000 14 H 2.296629 2.764617 1.746489 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9949706 4.0321399 3.8457037 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1111536824 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000107 -0.000198 0.000326 Rot= 1.000000 0.000011 0.000007 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504917434 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001150664 0.001305186 -0.001353277 2 6 -0.001509345 -0.002340019 0.001193634 3 6 0.000170589 0.002341288 0.001923152 4 6 0.000182998 -0.001310287 -0.001757407 5 1 0.000007144 -0.000000039 -0.000000312 6 1 0.000005130 -0.000002267 0.000000155 7 1 0.000005117 0.000003726 0.000001961 8 1 -0.000006812 0.000001800 -0.000003363 9 1 -0.000003972 0.000002590 0.000002517 10 1 -0.000004298 0.000000111 0.000000042 11 1 0.000004595 0.000001522 0.000001346 12 1 -0.000002961 0.000007138 -0.000002178 13 1 0.000003319 -0.000007459 -0.000002353 14 1 -0.000002166 -0.000003291 -0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341288 RMS 0.000817749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997638 RMS 0.000426764 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 29 out of 101 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= -6.90D-07 DEPred=-6.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.07D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00255 0.01246 0.03660 0.04109 Eigenvalues --- 0.04708 0.04944 0.05431 0.05504 0.05559 Eigenvalues --- 0.07245 0.08831 0.10357 0.12345 0.12922 Eigenvalues --- 0.14796 0.15195 0.15723 0.16266 0.17147 Eigenvalues --- 0.20809 0.22275 0.27451 0.30484 0.31891 Eigenvalues --- 0.32958 0.33661 0.33969 0.34095 0.34232 Eigenvalues --- 0.34323 0.34406 0.34667 0.34810 0.35050 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.47701909D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01540 -0.01540 Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89304 -0.00000 0.00000 -0.00001 -0.00001 2.89304 R2 2.06529 0.00001 0.00000 0.00002 0.00002 2.06531 R3 2.06750 -0.00000 -0.00000 -0.00001 -0.00001 2.06749 R4 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R5 2.91858 0.00000 -0.00000 0.00001 0.00000 2.91859 R6 2.06896 -0.00001 -0.00000 -0.00002 -0.00002 2.06894 R7 2.06791 -0.00000 -0.00000 -0.00000 -0.00000 2.06791 R8 2.89307 -0.00000 -0.00000 -0.00002 -0.00002 2.89305 R9 2.06791 0.00000 -0.00000 0.00000 0.00000 2.06791 R10 2.06895 -0.00001 -0.00000 -0.00002 -0.00002 2.06893 R11 2.06529 0.00001 0.00000 0.00002 0.00002 2.06531 R12 2.06748 0.00000 -0.00000 0.00000 0.00000 2.06749 R13 2.06596 0.00000 0.00000 0.00001 0.00001 2.06597 A1 1.94692 0.00000 -0.00000 -0.00001 -0.00001 1.94690 A2 1.94541 -0.00000 -0.00000 0.00001 0.00001 1.94542 A3 1.93446 0.00000 0.00001 0.00002 0.00003 1.93449 A4 1.87686 -0.00000 -0.00000 -0.00002 -0.00002 1.87684 A5 1.88049 -0.00000 -0.00000 -0.00003 -0.00003 1.88047 A6 1.87655 0.00000 -0.00000 0.00003 0.00003 1.87657 A7 1.98171 0.00002 0.00000 0.00004 0.00004 1.98176 A8 1.91576 -0.00080 -0.00002 -0.00002 -0.00004 1.91572 A9 1.89134 0.00079 0.00002 -0.00005 -0.00003 1.89131 A10 1.91062 0.00002 -0.00001 -0.00002 -0.00003 1.91058 A11 1.91224 -0.00002 0.00001 0.00002 0.00002 1.91226 A12 1.84727 -0.00000 0.00000 0.00003 0.00004 1.84731 A13 1.98177 0.00001 0.00000 -0.00000 -0.00000 1.98177 A14 1.91223 -0.00002 0.00001 0.00004 0.00004 1.91227 A15 1.91060 0.00002 -0.00001 -0.00003 -0.00004 1.91056 A16 1.89131 0.00079 0.00002 -0.00003 -0.00001 1.89130 A17 1.91574 -0.00080 -0.00002 0.00001 -0.00001 1.91573 A18 1.84729 -0.00000 0.00000 0.00002 0.00003 1.84731 A19 1.94686 0.00000 0.00000 0.00000 0.00001 1.94686 A20 1.94543 0.00000 -0.00001 0.00003 0.00003 1.94546 A21 1.93443 0.00001 0.00001 0.00004 0.00005 1.93448 A22 1.87689 -0.00001 -0.00000 -0.00005 -0.00006 1.87683 A23 1.88051 -0.00000 -0.00000 -0.00004 -0.00004 1.88047 A24 1.87657 -0.00000 -0.00000 0.00001 0.00001 1.87658 D1 -3.11003 0.00037 -0.00000 0.00002 0.00002 -3.11002 D2 -0.96534 -0.00019 -0.00003 0.00000 -0.00002 -0.96536 D3 1.04433 -0.00018 -0.00002 0.00001 -0.00002 1.04431 D4 -1.01175 0.00037 -0.00001 -0.00000 -0.00001 -1.01176 D5 1.13295 -0.00019 -0.00003 -0.00002 -0.00005 1.13290 D6 -3.14057 -0.00018 -0.00003 -0.00002 -0.00005 -3.14062 D7 1.07770 0.00037 -0.00000 0.00005 0.00004 1.07775 D8 -3.06079 -0.00019 -0.00003 0.00003 0.00001 -3.06078 D9 -1.05112 -0.00018 -0.00003 0.00004 0.00001 -1.05111 D10 1.75929 -0.00200 0.00000 0.00000 0.00000 1.75929 D11 -2.40674 -0.00099 0.00003 -0.00002 0.00001 -2.40673 D12 -0.38824 -0.00099 0.00003 0.00001 0.00005 -0.38819 D13 -0.38823 -0.00099 0.00003 0.00001 0.00004 -0.38819 D14 1.72892 0.00003 0.00006 -0.00000 0.00005 1.72898 D15 -2.53576 0.00003 0.00006 0.00003 0.00009 -2.53568 D16 -2.40673 -0.00098 0.00003 -0.00003 0.00000 -2.40672 D17 -0.28957 0.00003 0.00006 -0.00004 0.00001 -0.28955 D18 1.72893 0.00003 0.00006 -0.00001 0.00005 1.72898 D19 -3.11004 0.00037 0.00000 0.00002 0.00002 -3.11002 D20 -1.01174 0.00037 -0.00000 -0.00002 -0.00003 -1.01176 D21 1.07774 0.00037 -0.00000 0.00003 0.00003 1.07777 D22 1.04432 -0.00018 -0.00002 -0.00000 -0.00002 1.04430 D23 -3.14056 -0.00018 -0.00002 -0.00005 -0.00007 -3.14063 D24 -1.05108 -0.00018 -0.00002 0.00001 -0.00001 -1.05109 D25 -0.96534 -0.00019 -0.00002 -0.00002 -0.00004 -0.96538 D26 1.13297 -0.00019 -0.00003 -0.00006 -0.00009 1.13288 D27 -3.06074 -0.00019 -0.00003 -0.00000 -0.00003 -3.06077 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.052648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0943 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5501 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4638 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8365 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5359 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7444 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5182 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5438 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.7649 -DE/DX = -0.0008 ! ! A9 A(1,2,14) 108.366 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 109.4702 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.5633 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8407 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5472 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.5625 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4691 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3642 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 109.764 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.8419 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5468 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4651 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8345 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.538 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7452 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5196 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.1918 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.3098 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.8355 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -57.969 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.9131 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.9417 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.7478 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.3701 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.2248 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 100.7999 -DE/DX = -0.002 ! ! D11 D(1,2,3,11) -137.8959 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -22.2445 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -22.2442 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) 99.06 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -145.2886 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -137.8953 -DE/DX = -0.001 ! ! D17 D(14,2,3,11) -16.591 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 99.0603 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.1922 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -57.9682 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 61.75 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 59.8352 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.9407 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.2225 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.3099 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.9141 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.3677 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933314 RMS(Int)= 0.00636953 Iteration 2 RMS(Cart)= 0.00005362 RMS(Int)= 0.00636944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636944 Iteration 1 RMS(Cart)= 0.00612570 RMS(Int)= 0.00418899 Iteration 2 RMS(Cart)= 0.00402346 RMS(Int)= 0.00463667 Iteration 3 RMS(Cart)= 0.00264394 RMS(Int)= 0.00532955 Iteration 4 RMS(Cart)= 0.00173799 RMS(Int)= 0.00589991 Iteration 5 RMS(Cart)= 0.00114272 RMS(Int)= 0.00631091 Iteration 6 RMS(Cart)= 0.00075144 RMS(Int)= 0.00659373 Iteration 7 RMS(Cart)= 0.00049419 RMS(Int)= 0.00678444 Iteration 8 RMS(Cart)= 0.00032503 RMS(Int)= 0.00691174 Iteration 9 RMS(Cart)= 0.00021378 RMS(Int)= 0.00699623 Iteration 10 RMS(Cart)= 0.00014061 RMS(Int)= 0.00705212 Iteration 11 RMS(Cart)= 0.00009249 RMS(Int)= 0.00708902 Iteration 12 RMS(Cart)= 0.00006084 RMS(Int)= 0.00711334 Iteration 13 RMS(Cart)= 0.00004002 RMS(Int)= 0.00712937 Iteration 14 RMS(Cart)= 0.00002632 RMS(Int)= 0.00713992 Iteration 15 RMS(Cart)= 0.00001731 RMS(Int)= 0.00714687 Iteration 16 RMS(Cart)= 0.00001139 RMS(Int)= 0.00715144 Iteration 17 RMS(Cart)= 0.00000749 RMS(Int)= 0.00715444 Iteration 18 RMS(Cart)= 0.00000493 RMS(Int)= 0.00715642 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00715772 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00715858 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715914 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388830 -0.514880 0.080530 2 6 0 0.169602 0.287348 1.258869 3 6 0 1.485689 -0.287340 1.827195 4 6 0 2.726337 0.514879 1.425754 5 1 0 3.639787 0.069432 1.827815 6 1 0 2.835517 0.566005 0.338312 7 1 0 2.663723 1.540633 1.798842 8 1 0 -1.307822 -0.069472 -0.308748 9 1 0 0.327915 -0.565981 -0.744533 10 1 0 -0.617450 -1.540644 0.381909 11 1 0 1.445150 -0.285422 2.920732 12 1 0 1.581073 -1.337632 1.533159 13 1 0 0.318208 1.337645 0.987817 14 1 0 -0.598605 0.285430 2.038181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530980 0.000000 3 C 2.572242 1.544456 0.000000 4 C 3.546026 2.572259 1.530986 0.000000 5 H 4.429919 3.523262 2.183444 1.092917 0.000000 6 H 3.410452 2.834111 2.183348 1.094104 1.764102 7 H 4.061503 2.843050 2.174869 1.093292 1.765779 8 H 1.092919 2.183466 3.523268 4.429944 5.391014 9 H 1.094104 2.183313 2.834054 3.410400 4.241371 10 H 1.093292 2.174872 2.843029 4.061490 4.775674 11 H 3.388640 2.171838 1.094291 2.125296 2.477261 12 H 2.582164 2.169803 1.094837 2.180588 2.510967 13 H 2.180578 1.094841 2.169825 2.582211 3.653334 14 H 2.125299 1.094291 2.171833 3.388651 4.249103 6 7 8 9 10 6 H 0.000000 7 H 1.764245 0.000000 8 H 4.241436 4.775724 0.000000 9 H 2.956690 4.045068 1.764104 0.000000 10 H 4.045103 4.718905 1.765777 1.764243 0.000000 11 H 3.054005 2.465367 4.249121 3.842017 3.503645 12 H 2.573932 3.086605 3.653295 2.711776 2.489999 13 H 2.711850 2.490061 2.510982 2.573892 3.086605 14 H 3.842066 3.503655 2.477301 3.053987 2.465388 11 12 13 14 11 H 0.000000 12 H 1.746705 0.000000 13 H 2.764146 3.008210 0.000000 14 H 2.298195 2.764122 1.746702 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3728802 3.9715120 3.8245860 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0132176001 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.43D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002750 -0.001124 -0.006360 Rot= 1.000000 0.000085 0.000001 -0.000199 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504338875 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002552825 0.002911621 -0.003328515 2 6 -0.003569158 -0.004460866 0.003416639 3 6 -0.000040152 0.004465279 0.004937154 4 6 0.000671237 -0.002914380 -0.004137334 5 1 0.000014126 0.000007006 0.000008452 6 1 0.000315568 0.000222569 -0.000124415 7 1 -0.000325096 -0.000249607 0.000097442 8 1 -0.000015078 -0.000006428 -0.000003351 9 1 -0.000125334 -0.000224398 -0.000317091 10 1 0.000151941 0.000249834 0.000303414 11 1 -0.001591697 -0.001251533 0.000308543 12 1 0.001744596 0.000806180 -0.000747746 13 1 -0.000650033 -0.000807293 -0.001783488 14 1 0.000866254 0.001252016 0.001370298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004937154 RMS 0.001941697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004302713 RMS 0.001074108 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00255 0.01248 0.03649 0.04116 Eigenvalues --- 0.04730 0.04940 0.05428 0.05503 0.05558 Eigenvalues --- 0.07239 0.08835 0.10353 0.12377 0.12921 Eigenvalues --- 0.14809 0.15198 0.15719 0.16262 0.17149 Eigenvalues --- 0.20789 0.22313 0.27450 0.30490 0.31910 Eigenvalues --- 0.32958 0.33662 0.33969 0.34096 0.34233 Eigenvalues --- 0.34325 0.34406 0.34664 0.34813 0.35053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.48123490D-04 EMin= 2.43490600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01649130 RMS(Int)= 0.00026801 Iteration 2 RMS(Cart)= 0.00026787 RMS(Int)= 0.00007909 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007909 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 0.00010 0.00000 -0.00035 -0.00035 2.89278 R2 2.06532 0.00001 0.00000 0.00033 0.00033 2.06565 R3 2.06756 0.00017 0.00000 -0.00013 -0.00013 2.06742 R4 2.06602 -0.00018 0.00000 0.00000 0.00000 2.06603 R5 2.91860 0.00039 0.00000 0.00269 0.00269 2.92129 R6 2.06895 -0.00042 0.00000 -0.00041 -0.00041 2.06854 R7 2.06791 0.00037 0.00000 -0.00025 -0.00025 2.06766 R8 2.89315 0.00010 0.00000 -0.00044 -0.00044 2.89270 R9 2.06791 0.00036 0.00000 -0.00017 -0.00017 2.06774 R10 2.06894 -0.00042 0.00000 -0.00041 -0.00041 2.06853 R11 2.06531 0.00001 0.00000 0.00026 0.00026 2.06558 R12 2.06756 0.00017 0.00000 0.00005 0.00005 2.06761 R13 2.06602 -0.00018 0.00000 0.00013 0.00013 2.06615 A1 1.94690 0.00001 0.00000 -0.00006 -0.00006 1.94684 A2 1.94542 0.00066 0.00000 -0.00080 -0.00080 1.94462 A3 1.93450 -0.00067 0.00000 0.00074 0.00074 1.93524 A4 1.87683 -0.00021 0.00000 0.00025 0.00025 1.87708 A5 1.88044 0.00021 0.00000 -0.00039 -0.00039 1.88005 A6 1.87658 0.00000 0.00000 0.00027 0.00027 1.87685 A7 1.98129 0.00014 0.00000 0.00123 0.00106 1.98235 A8 1.94082 -0.00283 0.00000 -0.02680 -0.02676 1.91406 A9 1.86622 0.00270 0.00000 0.02462 0.02463 1.89085 A10 1.90964 0.00112 0.00000 0.00116 0.00099 1.91062 A11 1.91293 -0.00106 0.00000 0.00115 0.00096 1.91389 A12 1.84760 -0.00007 0.00000 -0.00068 -0.00049 1.84711 A13 1.98130 0.00014 0.00000 0.00064 0.00048 1.98178 A14 1.91294 -0.00106 0.00000 0.00139 0.00121 1.91415 A15 1.90961 0.00113 0.00000 0.00106 0.00088 1.91049 A16 1.86621 0.00269 0.00000 0.02495 0.02496 1.89116 A17 1.94083 -0.00283 0.00000 -0.02648 -0.02645 1.91439 A18 1.84761 -0.00007 0.00000 -0.00084 -0.00065 1.84695 A19 1.94686 0.00002 0.00000 0.00020 0.00020 1.94706 A20 1.94547 0.00065 0.00000 -0.00057 -0.00057 1.94490 A21 1.93449 -0.00067 0.00000 0.00106 0.00106 1.93555 A22 1.87683 -0.00021 0.00000 -0.00023 -0.00023 1.87660 A23 1.88045 0.00021 0.00000 -0.00051 -0.00051 1.87994 A24 1.87659 0.00000 0.00000 0.00001 0.00001 1.87659 D1 -3.12163 0.00029 0.00000 0.01020 0.01020 -3.11143 D2 -0.95929 -0.00032 0.00000 -0.00837 -0.00826 -0.96755 D3 1.04985 -0.00033 0.00000 -0.00900 -0.00910 1.04075 D4 -1.02338 0.00048 0.00000 0.00992 0.00992 -1.01345 D5 1.13897 -0.00014 0.00000 -0.00865 -0.00854 1.13043 D6 -3.13508 -0.00014 0.00000 -0.00927 -0.00938 3.13873 D7 1.06616 0.00047 0.00000 0.01023 0.01022 1.07639 D8 -3.05468 -0.00015 0.00000 -0.00834 -0.00823 -3.06291 D9 -1.04554 -0.00015 0.00000 -0.00897 -0.00907 -1.05462 D10 1.82212 -0.00430 0.00000 0.00000 0.00000 1.82212 D11 -2.37582 -0.00152 0.00000 0.03314 0.03313 -2.34269 D12 -0.35710 -0.00156 0.00000 0.03350 0.03352 -0.32357 D13 -0.35709 -0.00156 0.00000 0.03342 0.03344 -0.32366 D14 1.72815 0.00122 0.00000 0.06656 0.06657 1.79472 D15 -2.53631 0.00118 0.00000 0.06692 0.06696 -2.46935 D16 -2.37582 -0.00152 0.00000 0.03293 0.03292 -2.34290 D17 -0.29058 0.00126 0.00000 0.06607 0.06605 -0.22453 D18 1.72815 0.00122 0.00000 0.06644 0.06644 1.79459 D19 -3.12163 0.00029 0.00000 0.01032 0.01032 -3.11132 D20 -1.02338 0.00048 0.00000 0.00977 0.00977 -1.01361 D21 1.06619 0.00047 0.00000 0.01012 0.01011 1.07630 D22 1.04984 -0.00033 0.00000 -0.00904 -0.00915 1.04070 D23 -3.13509 -0.00014 0.00000 -0.00959 -0.00970 3.13840 D24 -1.04552 -0.00015 0.00000 -0.00925 -0.00935 -1.05488 D25 -0.95930 -0.00032 0.00000 -0.00857 -0.00846 -0.96776 D26 1.13895 -0.00014 0.00000 -0.00912 -0.00901 1.12994 D27 -3.05467 -0.00015 0.00000 -0.00878 -0.00866 -3.06334 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.056896 0.001800 NO RMS Displacement 0.016495 0.001200 NO Predicted change in Energy=-2.300195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390645 -0.518140 0.084380 2 6 0 0.166920 0.285600 1.261858 3 6 0 1.485489 -0.285875 1.831536 4 6 0 2.724534 0.518225 1.429802 5 1 0 3.639877 0.069303 1.823994 6 1 0 2.828108 0.576384 0.342138 7 1 0 2.665495 1.541642 1.810020 8 1 0 -1.305105 -0.068643 -0.311311 9 1 0 0.330199 -0.576485 -0.736528 10 1 0 -0.627337 -1.541330 0.388272 11 1 0 1.432786 -0.314794 2.924083 12 1 0 1.600918 -1.326025 1.510660 13 1 0 0.321352 1.325716 0.957709 14 1 0 -0.592297 0.314422 2.049220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530794 0.000000 3 C 2.574175 1.545879 0.000000 4 C 3.548035 2.573657 1.530751 0.000000 5 H 4.429046 3.524800 2.183483 1.093056 0.000000 6 H 3.409515 2.830612 2.182756 1.094131 1.764085 7 H 4.069462 2.849737 2.175476 1.093359 1.765616 8 H 1.093095 2.183393 3.525109 4.428755 5.388080 9 H 1.094034 2.182521 2.830918 3.409430 4.234062 10 H 1.093294 2.175240 2.850124 4.069593 4.781689 11 H 3.380852 2.173910 1.094200 2.143691 2.495792 12 H 2.579394 2.171541 1.094622 2.161090 2.490476 13 H 2.160890 1.094622 2.171638 2.578797 3.652620 14 H 2.143460 1.094157 2.173692 3.380323 4.245245 6 7 8 9 10 6 H 0.000000 7 H 1.764325 0.000000 8 H 4.233970 4.781080 0.000000 9 H 2.955026 4.052774 1.764350 0.000000 10 H 4.053017 4.729569 1.765671 1.764363 0.000000 11 H 3.067175 2.491398 4.245517 3.832004 3.489819 12 H 2.547666 3.073509 3.653157 2.688194 2.504242 13 H 2.687797 2.503610 2.489982 2.547328 3.073145 14 H 3.831700 3.489484 2.495384 3.066775 2.490741 11 12 13 14 11 H 0.000000 12 H 1.746030 0.000000 13 H 2.791628 2.995792 0.000000 14 H 2.293961 2.791291 1.746101 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3718153 3.9685682 3.8221726 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9919210015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.33D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001777 -0.002275 0.004207 Rot= 1.000000 0.000160 0.000007 -0.000404 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504572458 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948784 0.001153525 -0.001356099 2 6 -0.001406342 -0.002163810 0.001229549 3 6 0.000034977 0.002184402 0.001780372 4 6 0.000440962 -0.001127170 -0.001671617 5 1 -0.000063765 0.000005214 0.000015363 6 1 -0.000060679 0.000012297 0.000015053 7 1 -0.000053384 -0.000040222 -0.000029321 8 1 0.000071123 -0.000025691 0.000042613 9 1 0.000032858 -0.000029395 -0.000016657 10 1 0.000044594 -0.000008314 -0.000006965 11 1 -0.000123960 -0.000069881 -0.000014169 12 1 0.000057425 -0.000054098 -0.000046732 13 1 0.000008275 0.000057934 -0.000043374 14 1 0.000069131 0.000105207 0.000101984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184402 RMS 0.000764219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853580 RMS 0.000398545 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-04 DEPred=-2.30D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 9.3113D-01 4.8692D-01 Trust test= 1.02D+00 RLast= 1.62D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00255 0.01245 0.03659 0.04108 Eigenvalues --- 0.04705 0.04942 0.05429 0.05502 0.05558 Eigenvalues --- 0.07234 0.08834 0.10232 0.12344 0.12928 Eigenvalues --- 0.14793 0.15176 0.15699 0.16271 0.17146 Eigenvalues --- 0.20807 0.22270 0.27463 0.30502 0.31891 Eigenvalues --- 0.32983 0.33665 0.33969 0.34096 0.34235 Eigenvalues --- 0.34321 0.34405 0.34661 0.34810 0.35050 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.55602792D-07 EMin= 2.43327897D-03 Quartic linear search produced a step of 0.04586. Iteration 1 RMS(Cart)= 0.00106531 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89278 0.00006 -0.00002 0.00021 0.00020 2.89298 R2 2.06565 -0.00009 0.00002 -0.00027 -0.00026 2.06539 R3 2.06742 0.00004 -0.00001 0.00005 0.00005 2.06747 R4 2.06603 -0.00000 0.00000 0.00002 0.00002 2.06604 R5 2.92129 -0.00012 0.00012 -0.00040 -0.00028 2.92101 R6 2.06854 0.00007 -0.00002 0.00027 0.00025 2.06878 R7 2.06766 0.00003 -0.00001 0.00004 0.00002 2.06768 R8 2.89270 0.00005 -0.00002 0.00016 0.00014 2.89284 R9 2.06774 -0.00001 -0.00001 -0.00007 -0.00008 2.06766 R10 2.06853 0.00007 -0.00002 0.00028 0.00026 2.06880 R11 2.06558 -0.00005 0.00001 -0.00018 -0.00016 2.06541 R12 2.06761 -0.00002 0.00000 -0.00011 -0.00011 2.06750 R13 2.06615 -0.00005 0.00001 -0.00011 -0.00010 2.06605 A1 1.94684 -0.00001 -0.00000 0.00010 0.00010 1.94694 A2 1.94462 0.00000 -0.00004 -0.00034 -0.00038 1.94424 A3 1.93524 -0.00001 0.00003 0.00000 0.00004 1.93528 A4 1.87708 0.00001 0.00001 0.00029 0.00030 1.87738 A5 1.88005 0.00002 -0.00002 0.00025 0.00023 1.88029 A6 1.87685 -0.00002 0.00001 -0.00029 -0.00028 1.87658 A7 1.98235 -0.00010 0.00005 -0.00039 -0.00034 1.98201 A8 1.91406 -0.00072 -0.00123 0.00046 -0.00076 1.91330 A9 1.89085 0.00086 0.00113 0.00067 0.00179 1.89264 A10 1.91062 0.00007 0.00005 -0.00023 -0.00019 1.91044 A11 1.91389 -0.00007 0.00004 -0.00018 -0.00014 1.91375 A12 1.84711 -0.00004 -0.00002 -0.00033 -0.00034 1.84677 A13 1.98178 0.00002 0.00002 0.00015 0.00016 1.98194 A14 1.91415 -0.00011 0.00006 -0.00042 -0.00037 1.91378 A15 1.91049 0.00006 0.00004 -0.00007 -0.00003 1.91046 A16 1.89116 0.00082 0.00114 0.00036 0.00151 1.89267 A17 1.91439 -0.00078 -0.00121 0.00014 -0.00107 1.91331 A18 1.84695 -0.00001 -0.00003 -0.00018 -0.00020 1.84675 A19 1.94706 -0.00002 0.00001 0.00005 0.00006 1.94712 A20 1.94490 -0.00004 -0.00003 -0.00066 -0.00068 1.94422 A21 1.93555 -0.00005 0.00005 -0.00034 -0.00029 1.93526 A22 1.87660 0.00006 -0.00001 0.00070 0.00069 1.87729 A23 1.87994 0.00005 -0.00002 0.00036 0.00034 1.88028 A24 1.87659 0.00002 0.00000 -0.00006 -0.00006 1.87653 D1 -3.11143 0.00032 0.00047 -0.00152 -0.00105 -3.11248 D2 -0.96755 -0.00019 -0.00038 -0.00174 -0.00211 -0.96966 D3 1.04075 -0.00015 -0.00042 -0.00152 -0.00194 1.03881 D4 -1.01345 0.00034 0.00045 -0.00132 -0.00086 -1.01432 D5 1.13043 -0.00017 -0.00039 -0.00153 -0.00192 1.12851 D6 3.13873 -0.00013 -0.00043 -0.00131 -0.00175 3.13698 D7 1.07639 0.00031 0.00047 -0.00190 -0.00144 1.07495 D8 -3.06291 -0.00020 -0.00038 -0.00212 -0.00249 -3.06541 D9 -1.05462 -0.00016 -0.00042 -0.00190 -0.00232 -1.05694 D10 1.82212 -0.00185 0.00000 0.00000 0.00000 1.82212 D11 -2.34269 -0.00087 0.00152 0.00026 0.00178 -2.34091 D12 -0.32357 -0.00091 0.00154 -0.00023 0.00131 -0.32227 D13 -0.32366 -0.00091 0.00153 -0.00016 0.00137 -0.32228 D14 1.79472 0.00008 0.00305 0.00010 0.00315 1.79787 D15 -2.46935 0.00004 0.00307 -0.00039 0.00268 -2.46667 D16 -2.34290 -0.00087 0.00151 0.00046 0.00197 -2.34092 D17 -0.22453 0.00012 0.00303 0.00073 0.00375 -0.22077 D18 1.79459 0.00008 0.00305 0.00023 0.00328 1.79787 D19 -3.11132 0.00031 0.00047 -0.00151 -0.00104 -3.11235 D20 -1.01361 0.00034 0.00045 -0.00104 -0.00059 -1.01420 D21 1.07630 0.00030 0.00046 -0.00178 -0.00132 1.07498 D22 1.04070 -0.00016 -0.00042 -0.00134 -0.00176 1.03893 D23 3.13840 -0.00013 -0.00044 -0.00086 -0.00131 3.13709 D24 -1.05488 -0.00016 -0.00043 -0.00160 -0.00204 -1.05692 D25 -0.96776 -0.00018 -0.00039 -0.00139 -0.00177 -0.96954 D26 1.12994 -0.00015 -0.00041 -0.00092 -0.00133 1.12862 D27 -3.06334 -0.00019 -0.00040 -0.00166 -0.00205 -3.06539 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003772 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-8.191377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390589 -0.518139 0.084575 2 6 0 0.166809 0.285800 1.262132 3 6 0 1.485262 -0.285812 1.831546 4 6 0 2.724538 0.518105 1.429879 5 1 0 3.639660 0.069592 1.824810 6 1 0 2.827807 0.575476 0.342201 7 1 0 2.664841 1.541753 1.809218 8 1 0 -1.305544 -0.069502 -0.310574 9 1 0 0.330285 -0.575488 -0.736411 10 1 0 -0.625835 -1.541775 0.388118 11 1 0 1.431602 -0.316393 2.923959 12 1 0 1.601196 -1.325651 1.509372 13 1 0 0.321892 1.325614 0.956816 14 1 0 -0.591630 0.316418 2.050193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530899 0.000000 3 C 2.573849 1.545733 0.000000 4 C 3.547910 2.573730 1.530825 0.000000 5 H 4.429081 3.524776 2.183527 1.092969 0.000000 6 H 3.408876 2.830388 2.182290 1.094075 1.764413 7 H 4.068563 2.849015 2.175293 1.093305 1.765721 8 H 1.092959 2.183453 3.524778 4.428998 5.388344 9 H 1.094059 2.182365 2.830598 3.408989 4.234140 10 H 1.093302 2.175365 2.849149 4.068583 4.780693 11 H 3.379820 2.173477 1.094158 2.144841 2.496524 12 H 2.578630 2.171490 1.094761 2.160475 2.490289 13 H 2.160523 1.094752 2.171468 2.578482 3.652203 14 H 2.144891 1.094170 2.173469 3.379710 4.244471 6 7 8 9 10 6 H 0.000000 7 H 1.764196 0.000000 8 H 4.233993 4.780546 0.000000 9 H 2.953936 4.051307 1.764453 0.000000 10 H 4.051234 4.728236 1.765718 1.764211 0.000000 11 H 3.067619 2.493237 4.244423 3.831232 3.487849 12 H 2.545808 3.072987 3.652294 2.687285 2.502716 13 H 2.687018 2.502542 2.490216 2.545835 3.073031 14 H 3.831044 3.487710 2.496363 3.067668 2.493299 11 12 13 14 11 H 0.000000 12 H 1.745973 0.000000 13 H 2.792363 2.995186 0.000000 14 H 2.292898 2.792376 1.745988 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3692177 3.9692056 3.8227704 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9957250327 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.33D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000085 0.000057 0.000162 Rot= 1.000000 0.000009 -0.000002 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504573297 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971117 0.001103397 -0.001194665 2 6 -0.001317305 -0.001981228 0.001066141 3 6 0.000110452 0.001955014 0.001686968 4 6 0.000241930 -0.001078190 -0.001552448 5 1 -0.000018755 -0.000004912 -0.000001336 6 1 -0.000004716 0.000007076 -0.000004154 7 1 -0.000005334 -0.000000480 -0.000007537 8 1 0.000010005 -0.000000401 -0.000002214 9 1 0.000011189 -0.000006606 -0.000004836 10 1 0.000011269 0.000000161 -0.000001117 11 1 -0.000003572 -0.000006498 0.000007101 12 1 -0.000004579 -0.000007197 0.000005909 13 1 -0.000002902 0.000011619 0.000002194 14 1 0.000001202 0.000008247 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981228 RMS 0.000701998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736916 RMS 0.000371063 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.39D-07 DEPred=-8.19D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.07D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00256 0.01233 0.03659 0.04099 Eigenvalues --- 0.04688 0.04909 0.05364 0.05506 0.05551 Eigenvalues --- 0.07228 0.08840 0.10325 0.12282 0.12866 Eigenvalues --- 0.14824 0.15159 0.15768 0.16216 0.17143 Eigenvalues --- 0.20781 0.22253 0.27464 0.30455 0.31920 Eigenvalues --- 0.32968 0.33665 0.33947 0.34094 0.34159 Eigenvalues --- 0.34276 0.34384 0.34535 0.34810 0.35054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.90704051D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95120 0.04880 Iteration 1 RMS(Cart)= 0.00017297 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 -0.00002 -0.00001 -0.00004 -0.00005 2.89293 R2 2.06539 -0.00001 0.00001 -0.00004 -0.00002 2.06537 R3 2.06747 0.00001 -0.00000 0.00003 0.00003 2.06750 R4 2.06604 -0.00000 -0.00000 -0.00001 -0.00001 2.06603 R5 2.92101 -0.00000 0.00001 -0.00002 -0.00001 2.92101 R6 2.06878 0.00001 -0.00001 0.00005 0.00003 2.06882 R7 2.06768 -0.00000 -0.00000 0.00000 -0.00000 2.06768 R8 2.89284 0.00002 -0.00001 0.00007 0.00006 2.89290 R9 2.06766 0.00001 0.00000 0.00002 0.00002 2.06768 R10 2.06880 0.00000 -0.00001 0.00003 0.00002 2.06882 R11 2.06541 -0.00001 0.00001 -0.00005 -0.00004 2.06537 R12 2.06750 0.00000 0.00001 0.00000 0.00001 2.06751 R13 2.06605 -0.00000 0.00000 -0.00001 -0.00001 2.06604 A1 1.94694 0.00000 -0.00000 0.00008 0.00007 1.94701 A2 1.94424 -0.00000 0.00002 -0.00009 -0.00007 1.94418 A3 1.93528 -0.00000 -0.00000 -0.00003 -0.00003 1.93525 A4 1.87738 0.00000 -0.00001 0.00003 0.00001 1.87739 A5 1.88029 0.00001 -0.00001 0.00010 0.00009 1.88038 A6 1.87658 -0.00000 0.00001 -0.00009 -0.00008 1.87650 A7 1.98201 -0.00000 0.00002 -0.00005 -0.00003 1.98197 A8 1.91330 -0.00069 0.00004 -0.00002 0.00002 1.91332 A9 1.89264 0.00070 -0.00009 0.00016 0.00007 1.89271 A10 1.91044 0.00003 0.00001 0.00000 0.00001 1.91045 A11 1.91375 -0.00002 0.00001 0.00001 0.00002 1.91377 A12 1.84677 -0.00001 0.00002 -0.00010 -0.00008 1.84669 A13 1.98194 0.00001 -0.00001 0.00003 0.00002 1.98196 A14 1.91378 -0.00002 0.00002 -0.00001 0.00001 1.91378 A15 1.91046 0.00002 0.00000 -0.00003 -0.00003 1.91043 A16 1.89267 0.00069 -0.00007 0.00012 0.00005 1.89272 A17 1.91331 -0.00069 0.00005 -0.00002 0.00003 1.91334 A18 1.84675 -0.00001 0.00001 -0.00009 -0.00008 1.84667 A19 1.94712 -0.00002 -0.00000 -0.00008 -0.00008 1.94704 A20 1.94422 0.00000 0.00003 -0.00005 -0.00002 1.94420 A21 1.93526 -0.00000 0.00001 -0.00002 -0.00001 1.93525 A22 1.87729 0.00001 -0.00003 0.00011 0.00007 1.87736 A23 1.88028 0.00001 -0.00002 0.00011 0.00009 1.88037 A24 1.87653 -0.00000 0.00000 -0.00005 -0.00005 1.87648 D1 -3.11248 0.00032 0.00005 0.00026 0.00032 -3.11217 D2 -0.96966 -0.00016 0.00010 0.00021 0.00032 -0.96934 D3 1.03881 -0.00016 0.00009 0.00017 0.00027 1.03908 D4 -1.01432 0.00033 0.00004 0.00029 0.00034 -1.01398 D5 1.12851 -0.00016 0.00009 0.00024 0.00034 1.12885 D6 3.13698 -0.00016 0.00009 0.00020 0.00029 3.13727 D7 1.07495 0.00032 0.00007 0.00010 0.00017 1.07512 D8 -3.06541 -0.00017 0.00012 0.00005 0.00017 -3.06524 D9 -1.05694 -0.00016 0.00011 0.00001 0.00012 -1.05682 D10 1.82212 -0.00174 -0.00000 0.00000 0.00000 1.82212 D11 -2.34091 -0.00085 -0.00009 0.00017 0.00008 -2.34083 D12 -0.32227 -0.00086 -0.00006 0.00003 -0.00003 -0.32230 D13 -0.32228 -0.00086 -0.00007 0.00006 -0.00001 -0.32229 D14 1.79787 0.00003 -0.00015 0.00023 0.00008 1.79795 D15 -2.46667 0.00002 -0.00013 0.00009 -0.00004 -2.46671 D16 -2.34092 -0.00085 -0.00010 0.00017 0.00008 -2.34085 D17 -0.22077 0.00003 -0.00018 0.00034 0.00016 -0.22061 D18 1.79787 0.00002 -0.00016 0.00020 0.00004 1.79792 D19 -3.11235 0.00032 0.00005 0.00023 0.00028 -3.11207 D20 -1.01420 0.00032 0.00003 0.00028 0.00031 -1.01389 D21 1.07498 0.00032 0.00006 0.00016 0.00023 1.07521 D22 1.03893 -0.00016 0.00009 0.00014 0.00022 1.03916 D23 3.13709 -0.00016 0.00006 0.00018 0.00025 3.13734 D24 -1.05692 -0.00016 0.00010 0.00007 0.00017 -1.05675 D25 -0.96954 -0.00016 0.00009 0.00020 0.00028 -0.96926 D26 1.12862 -0.00016 0.00006 0.00024 0.00031 1.12892 D27 -3.06539 -0.00016 0.00010 0.00013 0.00023 -3.06516 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-8.469491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5514 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.397 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8832 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5659 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7326 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5199 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5606 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.624 -DE/DX = -0.0007 ! ! A9 A(1,2,14) 108.4403 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 109.46 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.6499 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5567 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6513 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4611 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4421 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 109.6248 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 105.811 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5619 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3954 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8825 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5605 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7319 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5173 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.3322 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -55.5572 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.5195 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.116 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 64.659 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 179.7357 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 61.5901 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -175.6349 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.5582 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) 104.3998 -DE/DX = -0.0017 ! ! D11 D(1,2,3,11) -134.1244 -DE/DX = -0.0009 ! ! D12 D(1,2,3,12) -18.4646 -DE/DX = -0.0009 ! ! D13 D(13,2,3,4) -18.4654 -DE/DX = -0.0009 ! ! D14 D(13,2,3,11) 103.0104 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -141.3298 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -134.1251 -DE/DX = -0.0009 ! ! D17 D(14,2,3,11) -12.6493 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 103.0105 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.3247 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.1094 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 61.5918 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 59.5265 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) 179.7419 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.5569 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.5504 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.665 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.6338 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932268 RMS(Int)= 0.00636919 Iteration 2 RMS(Cart)= 0.00005456 RMS(Int)= 0.00636910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636910 Iteration 1 RMS(Cart)= 0.00611781 RMS(Int)= 0.00418827 Iteration 2 RMS(Cart)= 0.00401768 RMS(Int)= 0.00463591 Iteration 3 RMS(Cart)= 0.00263977 RMS(Int)= 0.00532864 Iteration 4 RMS(Cart)= 0.00173501 RMS(Int)= 0.00589879 Iteration 5 RMS(Cart)= 0.00114060 RMS(Int)= 0.00630958 Iteration 6 RMS(Cart)= 0.00074995 RMS(Int)= 0.00659222 Iteration 7 RMS(Cart)= 0.00049314 RMS(Int)= 0.00678278 Iteration 8 RMS(Cart)= 0.00032430 RMS(Int)= 0.00690997 Iteration 9 RMS(Cart)= 0.00021327 RMS(Int)= 0.00699437 Iteration 10 RMS(Cart)= 0.00014026 RMS(Int)= 0.00705019 Iteration 11 RMS(Cart)= 0.00009225 RMS(Int)= 0.00708704 Iteration 12 RMS(Cart)= 0.00006067 RMS(Int)= 0.00711133 Iteration 13 RMS(Cart)= 0.00003990 RMS(Int)= 0.00712733 Iteration 14 RMS(Cart)= 0.00002624 RMS(Int)= 0.00713786 Iteration 15 RMS(Cart)= 0.00001726 RMS(Int)= 0.00714479 Iteration 16 RMS(Cart)= 0.00001135 RMS(Int)= 0.00714935 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.00715235 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00715433 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715563 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715648 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715704 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408037 -0.527616 0.089205 2 6 0 0.178682 0.292348 1.241223 3 6 0 1.492311 -0.292338 1.808515 4 6 0 2.733176 0.527604 1.445708 5 1 0 3.644124 0.076425 1.847140 6 1 0 2.854993 0.608670 0.361421 7 1 0 2.660156 1.542622 1.845420 8 1 0 -1.324886 -0.076459 -0.298588 9 1 0 0.297703 -0.608628 -0.742931 10 1 0 -0.648869 -1.542644 0.416428 11 1 0 1.439271 -0.326325 2.900869 12 1 0 1.598463 -1.331993 1.482349 13 1 0 0.343322 1.331990 0.940272 14 1 0 -0.580114 0.326342 2.028802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530923 0.000000 3 C 2.573462 1.545736 0.000000 4 C 3.580616 2.573441 1.530909 0.000000 5 H 4.458162 3.524634 2.183524 1.092948 0.000000 6 H 3.465921 2.834916 2.182384 1.094116 1.764476 7 H 4.096827 2.843581 2.175386 1.093327 1.765766 8 H 1.092948 2.183518 3.524639 4.458175 5.414663 9 H 1.094113 2.182382 2.834961 3.465933 4.286759 10 H 1.093324 2.175391 2.843558 4.096776 4.806049 11 H 3.370240 2.173997 1.094168 2.126235 2.476677 12 H 2.571754 2.170807 1.094776 2.178765 2.510267 13 H 2.178758 1.094775 2.170820 2.571751 3.646113 14 H 2.126238 1.094170 2.173991 3.370222 4.235522 6 7 8 9 10 6 H 0.000000 7 H 1.764223 0.000000 8 H 4.286770 4.806116 0.000000 9 H 3.039924 4.112010 1.764494 0.000000 10 H 4.111961 4.744527 1.765770 1.764227 0.000000 11 H 3.054059 2.469311 4.235507 3.828858 3.465863 12 H 2.569342 3.085843 3.646103 2.677145 2.496210 13 H 2.677078 2.496273 2.510263 2.569290 3.085834 14 H 3.828815 3.465879 2.476626 3.054052 2.469329 11 12 13 14 11 H 0.000000 12 H 1.746113 0.000000 13 H 2.791961 2.994333 0.000000 14 H 2.294426 2.791933 1.746126 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.7617926 3.9114325 3.8021156 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9024743424 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.74D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002797 -0.001024 -0.006514 Rot= 1.000000 0.000080 -0.000003 -0.000183 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504046038 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002414790 0.002626915 -0.003208177 2 6 -0.003357993 -0.003984510 0.003355510 3 6 -0.000149077 0.003980893 0.004742609 4 6 0.000692458 -0.002621851 -0.003960893 5 1 0.000003951 0.000007426 0.000010394 6 1 0.000320359 0.000229598 -0.000103503 7 1 -0.000327115 -0.000248560 0.000086596 8 1 -0.000009564 -0.000009307 0.000001406 9 1 -0.000144820 -0.000231674 -0.000308115 10 1 0.000160761 0.000246645 0.000295964 11 1 -0.001596023 -0.001273643 0.000250704 12 1 0.001752441 0.000838947 -0.000723520 13 1 -0.000672571 -0.000837803 -0.001772352 14 1 0.000912404 0.001276924 0.001333377 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742609 RMS 0.001829612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004008412 RMS 0.001021465 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00256 0.01231 0.03649 0.04105 Eigenvalues --- 0.04708 0.04906 0.05361 0.05506 0.05551 Eigenvalues --- 0.07223 0.08844 0.10323 0.12313 0.12866 Eigenvalues --- 0.14837 0.15165 0.15763 0.16212 0.17145 Eigenvalues --- 0.20757 0.22293 0.27464 0.30461 0.31938 Eigenvalues --- 0.32968 0.33665 0.33947 0.34094 0.34160 Eigenvalues --- 0.34277 0.34385 0.34535 0.34812 0.35057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.63381942D-04 EMin= 2.48815244D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01732012 RMS(Int)= 0.00028327 Iteration 2 RMS(Cart)= 0.00028125 RMS(Int)= 0.00008357 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008357 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000206 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89303 0.00008 0.00000 -0.00093 -0.00093 2.89210 R2 2.06537 0.00000 0.00000 -0.00022 -0.00022 2.06516 R3 2.06757 0.00016 0.00000 0.00029 0.00029 2.06786 R4 2.06608 -0.00018 0.00000 -0.00010 -0.00010 2.06599 R5 2.92102 0.00036 0.00000 0.00227 0.00227 2.92328 R6 2.06882 -0.00041 0.00000 0.00022 0.00022 2.06904 R7 2.06768 0.00037 0.00000 -0.00022 -0.00022 2.06746 R8 2.89300 0.00009 0.00000 0.00044 0.00044 2.89344 R9 2.06768 0.00037 0.00000 0.00004 0.00004 2.06772 R10 2.06883 -0.00041 0.00000 0.00006 0.00006 2.06889 R11 2.06537 0.00000 0.00000 -0.00047 -0.00047 2.06490 R12 2.06758 0.00016 0.00000 0.00005 0.00005 2.06764 R13 2.06609 -0.00018 0.00000 -0.00007 -0.00007 2.06602 A1 1.94701 0.00001 0.00000 0.00087 0.00087 1.94788 A2 1.94418 0.00067 0.00000 -0.00173 -0.00173 1.94245 A3 1.93526 -0.00067 0.00000 0.00033 0.00033 1.93559 A4 1.87739 -0.00022 0.00000 0.00059 0.00059 1.87797 A5 1.88035 0.00021 0.00000 0.00094 0.00094 1.88130 A6 1.87651 -0.00000 0.00000 -0.00098 -0.00098 1.87553 A7 1.98152 0.00014 0.00000 0.00046 0.00029 1.98181 A8 1.93842 -0.00271 0.00000 -0.02671 -0.02667 1.91176 A9 1.86765 0.00258 0.00000 0.02632 0.02633 1.89397 A10 1.90953 0.00112 0.00000 0.00133 0.00115 1.91067 A11 1.91446 -0.00106 0.00000 0.00108 0.00088 1.91535 A12 1.84695 -0.00006 0.00000 -0.00190 -0.00170 1.84525 A13 1.98151 0.00014 0.00000 0.00102 0.00084 1.98235 A14 1.91447 -0.00106 0.00000 0.00097 0.00077 1.91524 A15 1.90951 0.00112 0.00000 0.00081 0.00064 1.91015 A16 1.86766 0.00258 0.00000 0.02623 0.02624 1.89390 A17 1.93845 -0.00271 0.00000 -0.02654 -0.02650 1.91195 A18 1.84693 -0.00006 0.00000 -0.00195 -0.00174 1.84519 A19 1.94704 0.00001 0.00000 -0.00094 -0.00094 1.94610 A20 1.94420 0.00066 0.00000 -0.00116 -0.00116 1.94304 A21 1.93527 -0.00067 0.00000 0.00063 0.00063 1.93590 A22 1.87736 -0.00021 0.00000 0.00125 0.00125 1.87861 A23 1.88034 0.00022 0.00000 0.00094 0.00094 1.88129 A24 1.87649 0.00000 0.00000 -0.00064 -0.00064 1.87585 D1 -3.12378 0.00024 0.00000 0.01266 0.01265 -3.11113 D2 -0.96329 -0.00030 0.00000 -0.00611 -0.00599 -0.96928 D3 1.04465 -0.00030 0.00000 -0.00725 -0.00736 1.03729 D4 -1.02560 0.00043 0.00000 0.01281 0.01281 -1.01279 D5 1.13490 -0.00011 0.00000 -0.00595 -0.00584 1.12906 D6 -3.14035 -0.00012 0.00000 -0.00709 -0.00720 3.13563 D7 1.06353 0.00042 0.00000 0.01065 0.01065 1.07418 D8 -3.05916 -0.00012 0.00000 -0.00811 -0.00800 -3.06716 D9 -1.05122 -0.00013 0.00000 -0.00925 -0.00936 -1.06059 D10 1.88495 -0.00401 0.00000 0.00000 0.00000 1.88495 D11 -2.30992 -0.00138 0.00000 0.03480 0.03478 -2.27514 D12 -0.29121 -0.00141 0.00000 0.03346 0.03348 -0.25773 D13 -0.29120 -0.00141 0.00000 0.03368 0.03370 -0.25749 D14 1.79711 0.00122 0.00000 0.06848 0.06849 1.86560 D15 -2.46736 0.00118 0.00000 0.06715 0.06718 -2.40017 D16 -2.30994 -0.00138 0.00000 0.03461 0.03460 -2.27534 D17 -0.22163 0.00126 0.00000 0.06941 0.06938 -0.15225 D18 1.79708 0.00122 0.00000 0.06807 0.06808 1.86516 D19 -3.12369 0.00024 0.00000 0.01240 0.01240 -3.11129 D20 -1.02551 0.00043 0.00000 0.01256 0.01256 -1.01295 D21 1.06361 0.00042 0.00000 0.01141 0.01141 1.07502 D22 1.04473 -0.00030 0.00000 -0.00766 -0.00777 1.03696 D23 -3.14028 -0.00012 0.00000 -0.00750 -0.00761 3.13529 D24 -1.05115 -0.00013 0.00000 -0.00865 -0.00877 -1.05992 D25 -0.96321 -0.00030 0.00000 -0.00651 -0.00639 -0.96960 D26 1.13497 -0.00011 0.00000 -0.00634 -0.00623 1.12874 D27 -3.05909 -0.00012 0.00000 -0.00750 -0.00739 -3.06648 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.058388 0.001800 NO RMS Displacement 0.017332 0.001200 NO Predicted change in Energy=-2.378609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409624 -0.530826 0.093713 2 6 0 0.175560 0.290934 1.244580 3 6 0 1.491651 -0.290684 1.812587 4 6 0 2.731495 0.531093 1.449446 5 1 0 3.643596 0.074359 1.841182 6 1 0 2.845386 0.621512 0.365008 7 1 0 2.662568 1.542883 1.857874 8 1 0 -1.320568 -0.075835 -0.303090 9 1 0 0.302248 -0.620809 -0.732459 10 1 0 -0.658309 -1.542867 0.424126 11 1 0 1.426021 -0.357222 2.902777 12 1 0 1.617730 -1.319350 1.459655 13 1 0 0.345343 1.319709 0.910543 14 1 0 -0.572802 0.357103 2.039893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530434 0.000000 3 C 2.574305 1.546935 0.000000 4 C 3.582222 2.575354 1.531144 0.000000 5 H 4.455165 3.525636 2.182874 1.092699 0.000000 6 H 3.463608 2.830353 2.181785 1.094145 1.765107 7 H 4.104985 2.851090 2.176021 1.093290 1.766142 8 H 1.092834 2.183621 3.525737 4.456339 5.409564 9 H 1.094267 2.180828 2.828590 3.462489 4.274517 10 H 1.093272 2.175157 2.849230 4.104067 4.809351 11 H 3.360146 2.175633 1.094190 2.146051 2.496174 12 H 2.568605 2.172355 1.094811 2.159796 2.488397 13 H 2.159089 1.094890 2.172802 2.570224 3.646293 14 H 2.145382 1.094051 2.175606 3.361142 4.230537 6 7 8 9 10 6 H 0.000000 7 H 1.763802 0.000000 8 H 4.276426 4.812004 0.000000 9 H 3.035680 4.118556 1.764904 0.000000 10 H 4.118727 4.754547 1.766243 1.763675 0.000000 11 H 3.068028 2.496252 4.230900 3.814091 3.448753 12 H 2.544079 3.072889 3.645160 2.650248 2.510505 13 H 2.652414 2.513319 2.489117 2.543015 3.072175 14 H 3.815648 3.450627 2.497230 3.067241 2.495576 11 12 13 14 11 H 0.000000 12 H 1.745006 0.000000 13 H 2.819390 2.980792 0.000000 14 H 2.291315 2.818794 1.745002 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.7537088 3.9099051 3.8011059 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8883791213 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.62D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002086 -0.002150 0.004471 Rot= 1.000000 0.000182 -0.000030 -0.000399 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504284145 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093643 0.000749957 -0.001255811 2 6 -0.001061836 -0.001384121 0.001100015 3 6 0.000035989 0.001645331 0.001522796 4 6 -0.000148729 -0.000992899 -0.001410446 5 1 0.000178574 0.000042361 0.000033815 6 1 0.000031839 -0.000074994 0.000048066 7 1 0.000027462 0.000000162 0.000056473 8 1 -0.000083036 -0.000008787 0.000025830 9 1 -0.000101196 0.000049846 0.000029983 10 1 -0.000099670 -0.000027765 -0.000004109 11 1 -0.000025001 0.000030417 -0.000056075 12 1 0.000067503 0.000099266 -0.000101605 13 1 0.000067238 -0.000127793 -0.000057710 14 1 0.000017219 -0.000000981 0.000068780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645331 RMS 0.000612409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477017 RMS 0.000321280 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-04 DEPred=-2.38D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 9.3113D-01 4.9908D-01 Trust test= 1.00D+00 RLast= 1.66D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00256 0.01238 0.03656 0.04100 Eigenvalues --- 0.04689 0.04917 0.05360 0.05513 0.05555 Eigenvalues --- 0.07225 0.08843 0.10230 0.12283 0.12867 Eigenvalues --- 0.14819 0.15198 0.15723 0.16208 0.17143 Eigenvalues --- 0.20822 0.22247 0.27468 0.30455 0.31928 Eigenvalues --- 0.32952 0.33665 0.33952 0.34094 0.34166 Eigenvalues --- 0.34284 0.34386 0.34548 0.34811 0.35054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35385566D-06 EMin= 2.48542739D-03 Quartic linear search produced a step of 0.02979. Iteration 1 RMS(Cart)= 0.00250970 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89210 0.00019 -0.00003 0.00053 0.00050 2.89260 R2 2.06516 0.00006 -0.00001 0.00019 0.00018 2.06534 R3 2.06786 -0.00009 0.00001 -0.00027 -0.00027 2.06760 R4 2.06599 0.00005 -0.00000 0.00017 0.00017 2.06616 R5 2.92328 -0.00010 0.00007 -0.00031 -0.00024 2.92304 R6 2.06904 -0.00009 0.00001 -0.00026 -0.00025 2.06879 R7 2.06746 0.00004 -0.00001 0.00007 0.00006 2.06752 R8 2.89344 -0.00018 0.00001 -0.00063 -0.00061 2.89283 R9 2.06772 -0.00006 0.00000 -0.00019 -0.00019 2.06753 R10 2.06889 -0.00005 0.00000 -0.00016 -0.00016 2.06873 R11 2.06490 0.00014 -0.00001 0.00044 0.00043 2.06533 R12 2.06764 -0.00005 0.00000 -0.00012 -0.00012 2.06752 R13 2.06602 0.00002 -0.00000 0.00009 0.00009 2.06611 A1 1.94788 -0.00005 0.00003 -0.00072 -0.00070 1.94719 A2 1.94245 0.00005 -0.00005 0.00052 0.00046 1.94292 A3 1.93559 0.00006 0.00001 0.00061 0.00062 1.93621 A4 1.87797 -0.00001 0.00002 -0.00012 -0.00010 1.87787 A5 1.88130 -0.00006 0.00003 -0.00090 -0.00087 1.88042 A6 1.87553 0.00000 -0.00003 0.00060 0.00057 1.87610 A7 1.98181 0.00010 0.00001 0.00035 0.00036 1.98217 A8 1.91176 -0.00063 -0.00079 -0.00025 -0.00104 1.91072 A9 1.89397 0.00059 0.00078 -0.00000 0.00078 1.89475 A10 1.91067 -0.00002 0.00003 -0.00063 -0.00060 1.91007 A11 1.91535 -0.00009 0.00003 -0.00015 -0.00013 1.91522 A12 1.84525 0.00005 -0.00005 0.00071 0.00067 1.84592 A13 1.98235 0.00004 0.00003 0.00000 0.00002 1.98237 A14 1.91524 -0.00006 0.00002 -0.00005 -0.00003 1.91521 A15 1.91015 0.00004 0.00002 -0.00003 -0.00002 1.91013 A16 1.89390 0.00059 0.00078 -0.00019 0.00060 1.89449 A17 1.91195 -0.00066 -0.00079 -0.00055 -0.00134 1.91062 A18 1.84519 0.00005 -0.00005 0.00088 0.00083 1.84602 A19 1.94610 0.00015 -0.00003 0.00085 0.00083 1.94693 A20 1.94304 -0.00003 -0.00003 -0.00011 -0.00014 1.94290 A21 1.93590 -0.00002 0.00002 0.00010 0.00012 1.93602 A22 1.87861 -0.00007 0.00004 -0.00055 -0.00051 1.87810 A23 1.88129 -0.00009 0.00003 -0.00075 -0.00073 1.88056 A24 1.87585 0.00005 -0.00002 0.00041 0.00039 1.87624 D1 -3.11113 0.00024 0.00038 -0.00483 -0.00445 -3.11558 D2 -0.96928 -0.00019 -0.00018 -0.00558 -0.00576 -0.97504 D3 1.03729 -0.00014 -0.00022 -0.00487 -0.00509 1.03220 D4 -1.01279 0.00023 0.00038 -0.00512 -0.00474 -1.01753 D5 1.12906 -0.00020 -0.00017 -0.00588 -0.00605 1.12301 D6 3.13563 -0.00015 -0.00021 -0.00517 -0.00538 3.13025 D7 1.07418 0.00031 0.00032 -0.00361 -0.00330 1.07088 D8 -3.06716 -0.00012 -0.00024 -0.00437 -0.00461 -3.07177 D9 -1.06059 -0.00008 -0.00028 -0.00366 -0.00394 -1.06453 D10 1.88495 -0.00148 0.00000 0.00000 0.00000 1.88495 D11 -2.27514 -0.00073 0.00104 -0.00028 0.00076 -2.27438 D12 -0.25773 -0.00068 0.00100 0.00073 0.00173 -0.25600 D13 -0.25749 -0.00071 0.00100 0.00055 0.00155 -0.25594 D14 1.86560 0.00003 0.00204 0.00027 0.00231 1.86791 D15 -2.40017 0.00008 0.00200 0.00128 0.00328 -2.39689 D16 -2.27534 -0.00071 0.00103 0.00013 0.00116 -2.27418 D17 -0.15225 0.00003 0.00207 -0.00014 0.00192 -0.15033 D18 1.86516 0.00008 0.00203 0.00086 0.00289 1.86805 D19 -3.11129 0.00025 0.00037 -0.00418 -0.00381 -3.11510 D20 -1.01295 0.00024 0.00037 -0.00437 -0.00400 -1.01695 D21 1.07502 0.00027 0.00034 -0.00387 -0.00353 1.07150 D22 1.03696 -0.00014 -0.00023 -0.00398 -0.00422 1.03274 D23 3.13529 -0.00014 -0.00023 -0.00418 -0.00441 3.13089 D24 -1.05992 -0.00012 -0.00026 -0.00367 -0.00393 -1.06385 D25 -0.96960 -0.00016 -0.00019 -0.00463 -0.00481 -0.97441 D26 1.12874 -0.00016 -0.00019 -0.00482 -0.00500 1.12373 D27 -3.06648 -0.00014 -0.00022 -0.00431 -0.00453 -3.07101 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007711 0.001800 NO RMS Displacement 0.002510 0.001200 NO Predicted change in Energy=-1.369721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409843 -0.530661 0.093562 2 6 0 0.175796 0.290913 1.244685 3 6 0 1.491621 -0.290779 1.812889 4 6 0 2.731380 0.530614 1.449954 5 1 0 3.643638 0.076391 1.844866 6 1 0 2.847564 0.617432 0.365528 7 1 0 2.661034 1.543625 1.855231 8 1 0 -1.323123 -0.077072 -0.299727 9 1 0 0.299739 -0.617051 -0.734775 10 1 0 -0.656025 -1.543910 0.422445 11 1 0 1.425503 -0.357920 2.902913 12 1 0 1.618477 -1.318811 1.458649 13 1 0 0.346764 1.318929 0.909355 14 1 0 -0.572229 0.358300 2.040258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530699 0.000000 3 C 2.574722 1.546809 0.000000 4 C 3.582371 2.574995 1.530820 0.000000 5 H 4.457162 3.525928 2.183350 1.092927 0.000000 6 H 3.464503 2.831586 2.181349 1.094083 1.764908 7 H 4.103221 2.849291 2.175858 1.093339 1.765898 8 H 1.092932 2.183433 3.525847 4.457540 5.412167 9 H 1.094126 2.181289 2.831541 3.464542 4.279845 10 H 1.093363 2.175909 2.848869 4.102918 4.809965 11 H 3.360176 2.175425 1.094090 2.146135 2.495639 12 H 2.568798 2.172169 1.094727 2.158471 2.489384 13 H 2.158461 1.094757 2.172149 2.569062 3.645335 14 H 2.146217 1.094084 2.175426 3.360355 4.229798 6 7 8 9 10 6 H 0.000000 7 H 1.764041 0.000000 8 H 4.280132 4.810822 0.000000 9 H 3.037437 4.117324 1.764802 0.000000 10 H 4.117011 4.752749 1.765833 1.764004 0.000000 11 H 3.067881 2.498009 4.229743 3.816709 3.448486 12 H 2.540592 3.072090 3.645108 2.653798 2.509532 13 H 2.653648 2.510182 2.489823 2.540353 3.072216 14 H 3.816655 3.448655 2.495781 3.067971 2.498549 11 12 13 14 11 H 0.000000 12 H 1.745407 0.000000 13 H 2.819534 2.979370 0.000000 14 H 2.290868 2.819603 1.745364 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.7584898 3.9096109 3.8006992 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8893754574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000089 0.000094 0.000102 Rot= 1.000000 -0.000015 0.000029 0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504285574 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834493 0.000793629 -0.001060276 2 6 -0.001028476 -0.001469433 0.000925397 3 6 0.000079425 0.001510883 0.001408500 4 6 0.000117310 -0.000836625 -0.001295884 5 1 0.000024075 0.000014626 0.000002161 6 1 0.000009439 -0.000013160 0.000011903 7 1 0.000021393 0.000001861 0.000015846 8 1 -0.000019485 0.000000707 -0.000001181 9 1 -0.000018033 0.000014784 0.000025457 10 1 -0.000019527 0.000015337 0.000009810 11 1 -0.000002883 0.000000627 -0.000014182 12 1 -0.000003102 -0.000007348 -0.000007177 13 1 0.000001521 -0.000010065 -0.000009861 14 1 0.000003848 -0.000015824 -0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510883 RMS 0.000560502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001387791 RMS 0.000296632 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 31 out of 101 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= -1.43D-06 DEPred=-1.37D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 9.3113D-01 6.1849D-02 Trust test= 1.04D+00 RLast= 2.06D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00255 0.00264 0.01231 0.03659 0.04073 Eigenvalues --- 0.04656 0.04869 0.05213 0.05511 0.05554 Eigenvalues --- 0.07221 0.08898 0.10218 0.12201 0.12857 Eigenvalues --- 0.14733 0.15195 0.15774 0.16104 0.17150 Eigenvalues --- 0.20628 0.22270 0.27437 0.30420 0.31496 Eigenvalues --- 0.33021 0.33665 0.33839 0.34053 0.34112 Eigenvalues --- 0.34256 0.34395 0.34457 0.34848 0.35055 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.57758016D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96522 0.03478 Iteration 1 RMS(Cart)= 0.00021407 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89260 0.00003 -0.00002 0.00013 0.00011 2.89271 R2 2.06534 0.00002 -0.00001 0.00007 0.00006 2.06540 R3 2.06760 -0.00003 0.00001 -0.00011 -0.00010 2.06750 R4 2.06616 -0.00001 -0.00001 -0.00001 -0.00002 2.06614 R5 2.92304 0.00000 0.00001 -0.00002 -0.00001 2.92304 R6 2.06879 -0.00001 0.00001 -0.00004 -0.00003 2.06876 R7 2.06752 -0.00001 -0.00000 -0.00003 -0.00003 2.06749 R8 2.89283 -0.00001 0.00002 -0.00006 -0.00004 2.89279 R9 2.06753 -0.00001 0.00001 -0.00005 -0.00005 2.06748 R10 2.06873 0.00001 0.00001 0.00002 0.00002 2.06876 R11 2.06533 0.00001 -0.00001 0.00007 0.00006 2.06539 R12 2.06752 -0.00001 0.00000 -0.00004 -0.00003 2.06748 R13 2.06611 0.00001 -0.00000 0.00002 0.00002 2.06613 A1 1.94719 0.00000 0.00002 -0.00010 -0.00008 1.94711 A2 1.94292 -0.00001 -0.00002 0.00002 0.00001 1.94292 A3 1.93621 -0.00001 -0.00002 -0.00000 -0.00002 1.93619 A4 1.87787 0.00000 0.00000 0.00003 0.00003 1.87791 A5 1.88042 -0.00001 0.00003 -0.00020 -0.00016 1.88026 A6 1.87610 0.00002 -0.00002 0.00025 0.00023 1.87633 A7 1.98217 0.00004 -0.00001 0.00014 0.00012 1.98229 A8 1.91072 -0.00057 0.00004 -0.00015 -0.00012 1.91060 A9 1.89475 0.00054 -0.00003 -0.00008 -0.00011 1.89465 A10 1.91007 0.00001 0.00002 -0.00004 -0.00002 1.91005 A11 1.91522 -0.00003 0.00000 -0.00002 -0.00002 1.91520 A12 1.84592 0.00001 -0.00002 0.00016 0.00013 1.84606 A13 1.98237 -0.00000 -0.00000 -0.00006 -0.00006 1.98232 A14 1.91521 -0.00002 0.00000 0.00002 0.00002 1.91523 A15 1.91013 0.00002 0.00000 -0.00006 -0.00006 1.91007 A16 1.89449 0.00056 -0.00002 0.00010 0.00008 1.89458 A17 1.91062 -0.00055 0.00005 -0.00008 -0.00003 1.91058 A18 1.84602 -0.00000 -0.00003 0.00008 0.00005 1.84607 A19 1.94693 0.00003 -0.00003 0.00015 0.00012 1.94705 A20 1.94290 -0.00000 0.00000 0.00001 0.00002 1.94291 A21 1.93602 0.00001 -0.00000 0.00013 0.00013 1.93615 A22 1.87810 -0.00002 0.00002 -0.00017 -0.00015 1.87795 A23 1.88056 -0.00003 0.00003 -0.00028 -0.00026 1.88030 A24 1.87624 0.00000 -0.00001 0.00014 0.00012 1.87636 D1 -3.11558 0.00025 0.00015 0.00016 0.00031 -3.11526 D2 -0.97504 -0.00013 0.00020 0.00010 0.00030 -0.97475 D3 1.03220 -0.00013 0.00018 0.00016 0.00033 1.03253 D4 -1.01753 0.00025 0.00016 0.00015 0.00031 -1.01721 D5 1.12301 -0.00013 0.00021 0.00008 0.00029 1.12330 D6 3.13025 -0.00013 0.00019 0.00014 0.00033 3.13058 D7 1.07088 0.00027 0.00011 0.00048 0.00059 1.07147 D8 -3.07177 -0.00012 0.00016 0.00041 0.00057 -3.07120 D9 -1.06453 -0.00012 0.00014 0.00047 0.00061 -1.06392 D10 1.88495 -0.00139 -0.00000 0.00000 0.00000 1.88495 D11 -2.27438 -0.00068 -0.00003 0.00011 0.00008 -2.27430 D12 -0.25600 -0.00068 -0.00006 0.00018 0.00012 -0.25587 D13 -0.25594 -0.00068 -0.00005 0.00013 0.00007 -0.25587 D14 1.86791 0.00002 -0.00008 0.00024 0.00016 1.86807 D15 -2.39689 0.00002 -0.00011 0.00031 0.00020 -2.39669 D16 -2.27418 -0.00069 -0.00004 -0.00003 -0.00007 -2.27425 D17 -0.15033 0.00002 -0.00007 0.00008 0.00002 -0.15031 D18 1.86805 0.00002 -0.00010 0.00016 0.00006 1.86811 D19 -3.11510 0.00026 0.00013 -0.00006 0.00007 -3.11503 D20 -1.01695 0.00025 0.00014 -0.00016 -0.00002 -1.01697 D21 1.07150 0.00027 0.00012 0.00010 0.00023 1.07172 D22 1.03274 -0.00013 0.00015 -0.00012 0.00002 1.03276 D23 3.13089 -0.00013 0.00015 -0.00022 -0.00007 3.13082 D24 -1.06385 -0.00012 0.00014 0.00004 0.00018 -1.06368 D25 -0.97441 -0.00013 0.00017 -0.00024 -0.00007 -0.97448 D26 1.12373 -0.00014 0.00017 -0.00034 -0.00016 1.12357 D27 -3.07101 -0.00013 0.00016 -0.00007 0.00009 -3.07092 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001135 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.971311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5468 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5655 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3209 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9369 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5941 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7403 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5699 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.4759 -DE/DX = -0.0006 ! ! A9 A(1,2,14) 108.5613 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 109.439 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.7339 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7636 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5817 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.7334 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4423 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5465 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 109.4702 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.769 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5506 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3198 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9258 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6069 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7482 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5006 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.5095 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -55.8658 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 59.1405 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -58.3 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 64.3438 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 179.35 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 61.357 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -175.9993 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -60.993 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 107.9999 -DE/DX = -0.0014 ! ! D11 D(1,2,3,11) -130.3124 -DE/DX = -0.0007 ! ! D12 D(1,2,3,12) -14.6675 -DE/DX = -0.0007 ! ! D13 D(13,2,3,4) -14.6643 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) 107.0234 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -137.3317 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -130.301 -DE/DX = -0.0007 ! ! D17 D(14,2,3,11) -8.6133 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 107.0316 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.4818 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.2669 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 61.3922 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 59.1716 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 179.3866 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -60.9543 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -55.8298 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 64.3852 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -175.9558 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930869 RMS(Int)= 0.00636885 Iteration 2 RMS(Cart)= 0.00005547 RMS(Int)= 0.00636876 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636876 Iteration 1 RMS(Cart)= 0.00610785 RMS(Int)= 0.00418766 Iteration 2 RMS(Cart)= 0.00401068 RMS(Int)= 0.00463526 Iteration 3 RMS(Cart)= 0.00263487 RMS(Int)= 0.00532787 Iteration 4 RMS(Cart)= 0.00173159 RMS(Int)= 0.00589784 Iteration 5 RMS(Cart)= 0.00113823 RMS(Int)= 0.00630846 Iteration 6 RMS(Cart)= 0.00074830 RMS(Int)= 0.00659094 Iteration 7 RMS(Cart)= 0.00049201 RMS(Int)= 0.00678138 Iteration 8 RMS(Cart)= 0.00032351 RMS(Int)= 0.00690847 Iteration 9 RMS(Cart)= 0.00021273 RMS(Int)= 0.00699279 Iteration 10 RMS(Cart)= 0.00013989 RMS(Int)= 0.00704856 Iteration 11 RMS(Cart)= 0.00009199 RMS(Int)= 0.00708537 Iteration 12 RMS(Cart)= 0.00006049 RMS(Int)= 0.00710963 Iteration 13 RMS(Cart)= 0.00003978 RMS(Int)= 0.00712561 Iteration 14 RMS(Cart)= 0.00002616 RMS(Int)= 0.00713612 Iteration 15 RMS(Cart)= 0.00001720 RMS(Int)= 0.00714304 Iteration 16 RMS(Cart)= 0.00001131 RMS(Int)= 0.00714760 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00715059 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00715256 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00715386 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715471 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715527 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427087 -0.539755 0.098493 2 6 0 0.187889 0.297012 1.223218 3 6 0 1.499059 -0.296981 1.789457 4 6 0 2.739512 0.539744 1.465931 5 1 0 3.647734 0.083409 1.867746 6 1 0 2.874563 0.649699 0.385779 7 1 0 2.655236 1.543676 1.890774 8 1 0 -1.342434 -0.083610 -0.287053 9 1 0 0.266515 -0.649561 -0.740514 10 1 0 -0.678356 -1.543762 0.451076 11 1 0 1.433279 -0.367219 2.879281 12 1 0 1.616817 -1.324775 1.431360 13 1 0 0.367860 1.324787 0.891921 14 1 0 -0.560294 0.367336 2.018366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530811 0.000000 3 C 2.574556 1.546810 0.000000 4 C 3.614215 2.574608 1.530849 0.000000 5 H 4.485839 3.525843 2.183490 1.092961 0.000000 6 H 3.521111 2.836179 2.181404 1.094101 1.764852 7 H 4.129609 2.843871 2.176012 1.093377 1.765774 8 H 1.092966 2.183502 3.525834 4.485956 5.438090 9 H 1.094108 2.181382 2.836235 3.521158 4.332771 10 H 1.093381 2.176014 2.843741 4.129497 4.834221 11 H 3.350151 2.175946 1.094065 2.127530 2.475900 12 H 2.563266 2.171486 1.094743 2.176711 2.509590 13 H 2.176692 1.094746 2.171478 2.563301 3.640168 14 H 2.127550 1.094067 2.175926 3.350168 4.220284 6 7 8 9 10 6 H 0.000000 7 H 1.764174 0.000000 8 H 4.332840 4.834496 0.000000 9 H 3.123863 4.176117 1.764836 0.000000 10 H 4.175975 4.766324 1.765752 1.764161 0.000000 11 H 3.054337 2.474236 4.220271 3.813656 3.426286 12 H 2.563925 3.085026 3.640138 2.645046 2.505340 13 H 2.644898 2.505536 2.509715 2.563819 3.085043 14 H 3.813569 3.426323 2.475894 3.054359 2.474395 11 12 13 14 11 H 0.000000 12 H 1.745588 0.000000 13 H 2.819149 2.978434 0.000000 14 H 2.292396 2.819154 1.745583 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.1664256 3.8544204 3.7802440 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7991642449 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002903 -0.000961 -0.006673 Rot= 1.000000 0.000067 0.000002 -0.000173 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503824823 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002233414 0.002285372 -0.003037447 2 6 -0.003068981 -0.003428468 0.003246836 3 6 -0.000245849 0.003441648 0.004456962 4 6 0.000661333 -0.002299327 -0.003701075 5 1 0.000003695 0.000012737 0.000011661 6 1 0.000325197 0.000231353 -0.000084716 7 1 -0.000322176 -0.000248299 0.000080978 8 1 -0.000008226 -0.000009428 0.000008223 9 1 -0.000162588 -0.000231844 -0.000291681 10 1 0.000164205 0.000250942 0.000293425 11 1 -0.001602760 -0.001292638 0.000186537 12 1 0.001757596 0.000866554 -0.000699232 13 1 -0.000695419 -0.000869547 -0.001761460 14 1 0.000960558 0.001290945 0.001290989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456962 RMS 0.001691902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003636479 RMS 0.000956096 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00264 0.01232 0.03651 0.04079 Eigenvalues --- 0.04672 0.04870 0.05212 0.05510 0.05554 Eigenvalues --- 0.07215 0.08902 0.10214 0.12230 0.12858 Eigenvalues --- 0.14744 0.15199 0.15766 0.16104 0.17153 Eigenvalues --- 0.20603 0.22314 0.27437 0.30427 0.31509 Eigenvalues --- 0.33020 0.33665 0.33839 0.34053 0.34112 Eigenvalues --- 0.34256 0.34397 0.34457 0.34849 0.35059 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.69942280D-04 EMin= 2.54794005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01712553 RMS(Int)= 0.00028783 Iteration 2 RMS(Cart)= 0.00028352 RMS(Int)= 0.00008512 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008512 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89281 0.00007 0.00000 0.00017 0.00017 2.89298 R2 2.06541 0.00000 0.00000 0.00030 0.00030 2.06570 R3 2.06757 0.00014 0.00000 -0.00061 -0.00061 2.06695 R4 2.06619 -0.00017 0.00000 -0.00007 -0.00007 2.06612 R5 2.92305 0.00031 0.00000 0.00187 0.00187 2.92492 R6 2.06877 -0.00040 0.00000 -0.00017 -0.00017 2.06860 R7 2.06749 0.00036 0.00000 -0.00037 -0.00037 2.06712 R8 2.89289 0.00006 0.00000 -0.00035 -0.00035 2.89253 R9 2.06748 0.00036 0.00000 -0.00040 -0.00040 2.06708 R10 2.06876 -0.00040 0.00000 0.00009 0.00009 2.06885 R11 2.06540 0.00000 0.00000 0.00023 0.00023 2.06563 R12 2.06755 0.00015 0.00000 -0.00028 -0.00028 2.06728 R13 2.06618 -0.00017 0.00000 0.00015 0.00015 2.06633 A1 1.94711 0.00000 0.00000 -0.00025 -0.00025 1.94686 A2 1.94293 0.00067 0.00000 -0.00112 -0.00112 1.94180 A3 1.93620 -0.00067 0.00000 0.00052 0.00052 1.93673 A4 1.87790 -0.00022 0.00000 0.00072 0.00072 1.87862 A5 1.88023 0.00021 0.00000 -0.00084 -0.00084 1.87940 A6 1.87634 0.00000 0.00000 0.00102 0.00102 1.87736 A7 1.98186 0.00012 0.00000 0.00145 0.00128 1.98314 A8 1.93572 -0.00256 0.00000 -0.02760 -0.02755 1.90816 A9 1.86962 0.00244 0.00000 0.02547 0.02548 1.89510 A10 1.90917 0.00111 0.00000 0.00098 0.00080 1.90997 A11 1.91592 -0.00106 0.00000 0.00057 0.00037 1.91629 A12 1.84629 -0.00005 0.00000 -0.00035 -0.00015 1.84614 A13 1.98188 0.00012 0.00000 0.00050 0.00032 1.98220 A14 1.91595 -0.00106 0.00000 0.00074 0.00055 1.91649 A15 1.90918 0.00111 0.00000 0.00064 0.00045 1.90963 A16 1.86955 0.00244 0.00000 0.02661 0.02662 1.89617 A17 1.93570 -0.00256 0.00000 -0.02711 -0.02708 1.90862 A18 1.84630 -0.00005 0.00000 -0.00079 -0.00058 1.84572 A19 1.94705 0.00001 0.00000 0.00050 0.00050 1.94755 A20 1.94292 0.00067 0.00000 -0.00098 -0.00098 1.94194 A21 1.93616 -0.00067 0.00000 0.00145 0.00145 1.93761 A22 1.87794 -0.00022 0.00000 -0.00017 -0.00017 1.87778 A23 1.88028 0.00021 0.00000 -0.00136 -0.00136 1.87892 A24 1.87637 -0.00000 0.00000 0.00049 0.00049 1.87687 D1 -3.12688 0.00017 0.00000 0.01100 0.01100 -3.11588 D2 -0.96873 -0.00027 0.00000 -0.00809 -0.00797 -0.97670 D3 1.03814 -0.00027 0.00000 -0.00840 -0.00852 1.02962 D4 -1.02884 0.00036 0.00000 0.01098 0.01098 -1.01785 D5 1.12932 -0.00008 0.00000 -0.00811 -0.00799 1.12133 D6 3.13618 -0.00008 0.00000 -0.00843 -0.00854 3.12764 D7 1.05988 0.00035 0.00000 0.01188 0.01188 1.07175 D8 -3.06515 -0.00008 0.00000 -0.00721 -0.00710 -3.07225 D9 -1.05829 -0.00009 0.00000 -0.00753 -0.00765 -1.06593 D10 1.94778 -0.00364 0.00000 0.00000 0.00000 1.94778 D11 -2.24339 -0.00119 0.00000 0.03485 0.03483 -2.20856 D12 -0.22479 -0.00122 0.00000 0.03468 0.03470 -0.19009 D13 -0.22478 -0.00122 0.00000 0.03436 0.03438 -0.19040 D14 1.86723 0.00122 0.00000 0.06921 0.06921 1.93644 D15 -2.39735 0.00120 0.00000 0.06904 0.06907 -2.32828 D16 -2.24334 -0.00119 0.00000 0.03391 0.03389 -2.20945 D17 -0.15133 0.00125 0.00000 0.06875 0.06873 -0.08260 D18 1.86727 0.00122 0.00000 0.06858 0.06859 1.93586 D19 -3.12665 0.00017 0.00000 0.00988 0.00988 -3.11677 D20 -1.02859 0.00036 0.00000 0.00934 0.00934 -1.01926 D21 1.06013 0.00035 0.00000 0.01028 0.01028 1.07040 D22 1.03837 -0.00027 0.00000 -0.00994 -0.01006 1.02831 D23 3.13642 -0.00008 0.00000 -0.01048 -0.01060 3.12582 D24 -1.05804 -0.00009 0.00000 -0.00954 -0.00966 -1.06770 D25 -0.96846 -0.00027 0.00000 -0.01000 -0.00988 -0.97834 D26 1.12959 -0.00008 0.00000 -0.01054 -0.01042 1.11917 D27 -3.06488 -0.00008 0.00000 -0.00959 -0.00947 -3.07435 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.058634 0.001800 NO RMS Displacement 0.017130 0.001200 NO Predicted change in Energy=-2.417079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428957 -0.542913 0.102473 2 6 0 0.185442 0.295150 1.226673 3 6 0 1.498720 -0.295658 1.794066 4 6 0 2.737433 0.543155 1.470164 5 1 0 3.648046 0.084318 1.863970 6 1 0 2.866404 0.659643 0.390101 7 1 0 2.657004 1.544390 1.902260 8 1 0 -1.339211 -0.082264 -0.290154 9 1 0 0.269114 -0.660602 -0.731320 10 1 0 -0.689849 -1.543344 0.458101 11 1 0 1.420131 -0.398246 2.880257 12 1 0 1.637216 -1.311049 1.408884 13 1 0 0.370564 1.310531 0.861976 14 1 0 -0.551762 0.396889 2.028383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530902 0.000000 3 C 2.576540 1.547801 0.000000 4 C 3.616095 2.575549 1.530663 0.000000 5 H 4.485336 3.527070 2.183774 1.093083 0.000000 6 H 3.519698 2.832008 2.180430 1.093955 1.764725 7 H 4.137538 2.850550 2.176948 1.093457 1.765061 8 H 1.093123 2.183523 3.527515 4.484294 5.435138 9 H 1.093784 2.180413 2.832435 3.519682 4.325230 10 H 1.093342 2.176441 2.851553 4.138116 4.841805 11 H 3.340080 2.177061 1.093852 2.147064 2.495859 12 H 2.562384 2.172722 1.094790 2.156921 2.489496 13 H 2.156695 1.094657 2.172872 2.561412 3.639983 14 H 2.146494 1.093874 2.176925 3.339432 4.214631 6 7 8 9 10 6 H 0.000000 7 H 1.764441 0.000000 8 H 4.324393 4.839671 0.000000 9 H 3.121947 4.183271 1.765167 0.000000 10 H 4.183863 4.777145 1.765308 1.764529 0.000000 11 H 3.067852 2.502033 4.214893 3.799626 3.410294 12 H 2.536228 3.071957 3.640846 2.622071 2.524515 13 H 2.622125 2.522833 2.488094 2.536583 3.071188 14 H 3.799588 3.410109 2.495050 3.067260 2.499871 11 12 13 14 11 H 0.000000 12 H 1.745072 0.000000 13 H 2.845166 2.962465 0.000000 14 H 2.290479 2.844724 1.745260 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.1657573 3.8521422 3.7781815 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7825374436 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.90D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001860 -0.002190 0.004514 Rot= 1.000000 0.000133 0.000002 -0.000406 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504067425 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478855 0.000727166 -0.000610775 2 6 -0.000868641 -0.001230459 0.000672425 3 6 -0.000038727 0.001143871 0.000914929 4 6 0.000371592 -0.000627714 -0.000869900 5 1 -0.000074166 -0.000055588 0.000006807 6 1 -0.000036097 0.000048682 -0.000041526 7 1 -0.000098702 -0.000006780 -0.000077190 8 1 0.000085954 -0.000005709 0.000023609 9 1 0.000064677 -0.000065905 -0.000111105 10 1 0.000083653 -0.000079770 -0.000044877 11 1 -0.000052777 -0.000056624 0.000068264 12 1 0.000038565 0.000056453 -0.000020295 13 1 0.000030739 0.000016753 -0.000009946 14 1 0.000015075 0.000135623 0.000099581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230459 RMS 0.000419958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067944 RMS 0.000233755 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.42D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.3113D-01 5.0434D-01 Trust test= 1.00D+00 RLast= 1.68D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00263 0.01237 0.03658 0.04072 Eigenvalues --- 0.04652 0.04868 0.05221 0.05506 0.05557 Eigenvalues --- 0.07216 0.08902 0.10180 0.12198 0.12860 Eigenvalues --- 0.14734 0.15166 0.15759 0.16103 0.17150 Eigenvalues --- 0.20622 0.22266 0.27440 0.30447 0.31493 Eigenvalues --- 0.32996 0.33668 0.33833 0.34050 0.34112 Eigenvalues --- 0.34253 0.34396 0.34457 0.34849 0.35054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67380213D-06 EMin= 2.54900445D-03 Quartic linear search produced a step of 0.03420. Iteration 1 RMS(Cart)= 0.00191306 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89298 -0.00006 0.00001 -0.00027 -0.00027 2.89272 R2 2.06570 -0.00008 0.00001 -0.00027 -0.00026 2.06544 R3 2.06695 0.00013 -0.00002 0.00040 0.00038 2.06733 R4 2.06612 0.00004 -0.00000 0.00011 0.00011 2.06622 R5 2.92492 -0.00010 0.00006 -0.00029 -0.00022 2.92470 R6 2.06860 0.00002 -0.00001 0.00018 0.00017 2.06877 R7 2.06712 0.00008 -0.00001 0.00017 0.00016 2.06728 R8 2.89253 -0.00001 -0.00001 -0.00000 -0.00002 2.89252 R9 2.06708 0.00008 -0.00001 0.00022 0.00020 2.06729 R10 2.06885 -0.00004 0.00000 -0.00003 -0.00003 2.06882 R11 2.06563 -0.00004 0.00001 -0.00017 -0.00016 2.06546 R12 2.06728 0.00004 -0.00001 0.00011 0.00010 2.06738 R13 2.06633 -0.00003 0.00001 -0.00008 -0.00008 2.06626 A1 1.94686 -0.00003 -0.00001 0.00010 0.00009 1.94695 A2 1.94180 0.00005 -0.00004 -0.00011 -0.00015 1.94165 A3 1.93673 0.00004 0.00002 0.00034 0.00036 1.93708 A4 1.87862 -0.00001 0.00002 -0.00010 -0.00007 1.87855 A5 1.87940 0.00003 -0.00003 0.00067 0.00064 1.88003 A6 1.87736 -0.00008 0.00003 -0.00092 -0.00089 1.87648 A7 1.98314 -0.00013 0.00004 -0.00042 -0.00039 1.98275 A8 1.90816 -0.00038 -0.00094 0.00039 -0.00055 1.90761 A9 1.89510 0.00053 0.00087 0.00083 0.00170 1.89680 A10 1.90997 0.00004 0.00003 -0.00041 -0.00039 1.90958 A11 1.91629 -0.00002 0.00001 0.00016 0.00017 1.91645 A12 1.84614 -0.00005 -0.00001 -0.00055 -0.00055 1.84559 A13 1.98220 0.00007 0.00001 0.00048 0.00049 1.98269 A14 1.91649 -0.00007 0.00002 -0.00009 -0.00008 1.91641 A15 1.90963 0.00002 0.00002 -0.00011 -0.00011 1.90952 A16 1.89617 0.00044 0.00091 -0.00008 0.00083 1.89701 A17 1.90862 -0.00047 -0.00093 -0.00001 -0.00094 1.90768 A18 1.84572 0.00001 -0.00002 -0.00024 -0.00025 1.84547 A19 1.94755 -0.00009 0.00002 -0.00040 -0.00038 1.94717 A20 1.94194 0.00001 -0.00003 -0.00024 -0.00027 1.94167 A21 1.93761 -0.00007 0.00005 -0.00043 -0.00038 1.93723 A22 1.87778 0.00006 -0.00001 0.00064 0.00063 1.87841 A23 1.87892 0.00011 -0.00005 0.00103 0.00098 1.87990 A24 1.87687 -0.00001 0.00002 -0.00053 -0.00051 1.87635 D1 -3.11588 0.00021 0.00038 -0.00342 -0.00304 -3.11892 D2 -0.97670 -0.00011 -0.00027 -0.00395 -0.00422 -0.98092 D3 1.02962 -0.00008 -0.00029 -0.00395 -0.00425 1.02537 D4 -1.01785 0.00020 0.00038 -0.00355 -0.00318 -1.02103 D5 1.12133 -0.00011 -0.00027 -0.00408 -0.00435 1.11697 D6 3.12764 -0.00008 -0.00029 -0.00408 -0.00438 3.12327 D7 1.07175 0.00016 0.00041 -0.00456 -0.00416 1.06760 D8 -3.07225 -0.00016 -0.00024 -0.00510 -0.00533 -3.07759 D9 -1.06593 -0.00013 -0.00026 -0.00509 -0.00536 -1.07129 D10 1.94778 -0.00107 0.00000 0.00000 0.00000 1.94778 D11 -2.20856 -0.00051 0.00119 0.00017 0.00136 -2.20720 D12 -0.19009 -0.00052 0.00119 -0.00023 0.00096 -0.18914 D13 -0.19040 -0.00052 0.00118 0.00009 0.00127 -0.18913 D14 1.93644 0.00004 0.00237 0.00026 0.00263 1.93907 D15 -2.32828 0.00003 0.00236 -0.00014 0.00223 -2.32605 D16 -2.20945 -0.00048 0.00116 0.00090 0.00206 -2.20739 D17 -0.08260 0.00008 0.00235 0.00107 0.00342 -0.07919 D18 1.93586 0.00007 0.00235 0.00067 0.00301 1.93887 D19 -3.11677 0.00018 0.00034 -0.00245 -0.00211 -3.11888 D20 -1.01926 0.00020 0.00032 -0.00208 -0.00176 -1.02102 D21 1.07040 0.00015 0.00035 -0.00319 -0.00284 1.06757 D22 1.02831 -0.00010 -0.00034 -0.00260 -0.00295 1.02536 D23 3.12582 -0.00008 -0.00036 -0.00223 -0.00260 3.12322 D24 -1.06770 -0.00013 -0.00033 -0.00335 -0.00368 -1.07138 D25 -0.97834 -0.00009 -0.00034 -0.00227 -0.00261 -0.98094 D26 1.11917 -0.00007 -0.00036 -0.00190 -0.00225 1.11692 D27 -3.07435 -0.00013 -0.00032 -0.00301 -0.00333 -3.07768 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007193 0.001800 NO RMS Displacement 0.001913 0.001200 NO Predicted change in Energy=-1.098410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428985 -0.542732 0.102846 2 6 0 0.185178 0.295482 1.226871 3 6 0 1.498364 -0.295483 1.793989 4 6 0 2.737554 0.542708 1.470343 5 1 0 3.647326 0.084130 1.866148 6 1 0 2.867464 0.657630 0.390169 7 1 0 2.655974 1.544735 1.900282 8 1 0 -1.340857 -0.083950 -0.287830 9 1 0 0.268211 -0.657673 -0.732324 10 1 0 -0.686042 -1.544678 0.457170 11 1 0 1.419314 -0.399414 2.880128 12 1 0 1.637075 -1.310478 1.407885 13 1 0 0.371090 1.310439 0.861124 14 1 0 -0.551371 0.399285 2.029034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530761 0.000000 3 C 2.575998 1.547683 0.000000 4 C 3.615964 2.575854 1.530654 0.000000 5 H 4.485366 3.527013 2.183427 1.092997 0.000000 6 H 3.519943 2.832999 2.180268 1.094011 1.765107 7 H 4.135851 2.849377 2.176640 1.093417 1.765591 8 H 1.092986 2.183362 3.527023 4.485232 5.435977 9 H 1.093985 2.180331 2.833146 3.519987 4.326749 10 H 1.093399 2.176615 2.849421 4.135784 4.839041 11 H 3.339168 2.176978 1.093960 2.147753 2.495197 12 H 2.561477 2.172529 1.094775 2.156213 2.489187 13 H 2.156234 1.094747 2.172549 2.561388 3.639729 14 H 2.147690 1.093958 2.177007 3.339121 4.213658 6 7 8 9 10 6 H 0.000000 7 H 1.764121 0.000000 8 H 4.326614 4.838916 0.000000 9 H 3.121880 4.181223 1.765172 0.000000 10 H 4.181155 4.774528 1.765654 1.764163 0.000000 11 H 3.068286 2.503826 4.213552 3.800203 3.408061 12 H 2.534375 3.071295 3.639766 2.623059 2.521028 13 H 2.622945 2.520999 2.489012 2.534389 3.071221 14 H 3.800138 3.408180 2.494927 3.068219 2.503574 11 12 13 14 11 H 0.000000 12 H 1.744981 0.000000 13 H 2.845830 2.961566 0.000000 14 H 2.290388 2.845770 1.745036 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.1649568 3.8527000 3.7787879 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7876647022 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.90D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000151 0.000180 0.000191 Rot= 1.000000 0.000017 -0.000001 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504068595 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555660 0.000592647 -0.000669155 2 6 -0.000732215 -0.001025348 0.000621324 3 6 -0.000003422 0.000985043 0.000957534 4 6 0.000177842 -0.000549996 -0.000884121 5 1 -0.000013459 -0.000008558 -0.000002923 6 1 -0.000005316 0.000006910 -0.000006300 7 1 -0.000010189 0.000004889 -0.000008730 8 1 0.000006746 -0.000004502 -0.000006339 9 1 0.000009072 -0.000011144 -0.000013648 10 1 0.000006375 -0.000015718 -0.000009928 11 1 0.000008415 0.000003250 0.000009185 12 1 -0.000003708 0.000014953 -0.000000834 13 1 0.000007955 -0.000002631 0.000006614 14 1 -0.000003755 0.000010206 0.000007321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025348 RMS 0.000380677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970712 RMS 0.000207484 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 32 out of 101 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= -1.17D-06 DEPred=-1.10D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 9.3113D-01 5.0749D-02 Trust test= 1.06D+00 RLast= 1.69D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00255 0.00269 0.01218 0.03650 0.04071 Eigenvalues --- 0.04591 0.04849 0.05131 0.05508 0.05559 Eigenvalues --- 0.07234 0.08844 0.10292 0.12184 0.12882 Eigenvalues --- 0.14621 0.15206 0.15815 0.15865 0.17148 Eigenvalues --- 0.20629 0.22273 0.27410 0.30029 0.31469 Eigenvalues --- 0.32920 0.33665 0.33859 0.34003 0.34106 Eigenvalues --- 0.34233 0.34319 0.34457 0.34837 0.35054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.40668735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01809 -0.01809 Iteration 1 RMS(Cart)= 0.00013306 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89272 -0.00003 -0.00000 -0.00010 -0.00011 2.89261 R2 2.06544 -0.00000 -0.00000 -0.00002 -0.00002 2.06542 R3 2.06733 0.00002 0.00001 0.00006 0.00006 2.06739 R4 2.06622 0.00001 0.00000 0.00003 0.00003 2.06625 R5 2.92470 -0.00002 -0.00000 -0.00007 -0.00007 2.92462 R6 2.06877 -0.00000 0.00000 -0.00000 0.00000 2.06877 R7 2.06728 0.00001 0.00000 0.00002 0.00003 2.06731 R8 2.89252 0.00001 -0.00000 0.00005 0.00005 2.89257 R9 2.06729 0.00001 0.00000 0.00002 0.00003 2.06731 R10 2.06882 -0.00001 -0.00000 -0.00003 -0.00004 2.06879 R11 2.06546 -0.00001 -0.00000 -0.00003 -0.00004 2.06543 R12 2.06738 0.00001 0.00000 0.00002 0.00002 2.06740 R13 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 A1 1.94695 0.00001 0.00000 0.00009 0.00010 1.94705 A2 1.94165 0.00000 -0.00000 -0.00002 -0.00002 1.94163 A3 1.93708 0.00001 0.00001 0.00008 0.00009 1.93718 A4 1.87855 -0.00001 -0.00000 -0.00005 -0.00006 1.87850 A5 1.88003 -0.00000 0.00001 0.00005 0.00006 1.88009 A6 1.87648 -0.00001 -0.00002 -0.00016 -0.00018 1.87630 A7 1.98275 -0.00001 -0.00001 -0.00006 -0.00007 1.98269 A8 1.90761 -0.00038 -0.00001 0.00004 0.00003 1.90765 A9 1.89680 0.00039 0.00003 0.00010 0.00013 1.89693 A10 1.90958 0.00001 -0.00001 -0.00009 -0.00010 1.90948 A11 1.91645 -0.00001 0.00000 0.00006 0.00007 1.91652 A12 1.84559 -0.00001 -0.00001 -0.00005 -0.00006 1.84553 A13 1.98269 0.00001 0.00001 0.00001 0.00002 1.98271 A14 1.91641 -0.00001 -0.00000 0.00009 0.00009 1.91650 A15 1.90952 0.00001 -0.00000 -0.00005 -0.00005 1.90948 A16 1.89701 0.00038 0.00002 -0.00006 -0.00005 1.89696 A17 1.90768 -0.00039 -0.00002 -0.00002 -0.00004 1.90764 A18 1.84547 0.00000 -0.00000 0.00003 0.00002 1.84549 A19 1.94717 -0.00001 -0.00001 -0.00007 -0.00007 1.94709 A20 1.94167 -0.00000 -0.00000 -0.00003 -0.00004 1.94163 A21 1.93723 -0.00000 -0.00001 -0.00002 -0.00003 1.93720 A22 1.87841 0.00001 0.00001 0.00006 0.00007 1.87848 A23 1.87990 0.00001 0.00002 0.00014 0.00016 1.88006 A24 1.87635 -0.00000 -0.00001 -0.00008 -0.00009 1.87627 D1 -3.11892 0.00019 -0.00006 0.00013 0.00008 -3.11885 D2 -0.98092 -0.00009 -0.00008 0.00001 -0.00007 -0.98099 D3 1.02537 -0.00009 -0.00008 0.00002 -0.00006 1.02532 D4 -1.02103 0.00019 -0.00006 0.00012 0.00006 -1.02097 D5 1.11697 -0.00009 -0.00008 -0.00001 -0.00009 1.11688 D6 3.12327 -0.00009 -0.00008 0.00000 -0.00007 3.12319 D7 1.06760 0.00018 -0.00008 -0.00005 -0.00012 1.06748 D8 -3.07759 -0.00010 -0.00010 -0.00017 -0.00027 -3.07786 D9 -1.07129 -0.00009 -0.00010 -0.00016 -0.00026 -1.07155 D10 1.94778 -0.00097 0.00000 0.00000 0.00000 1.94779 D11 -2.20720 -0.00048 0.00002 -0.00000 0.00002 -2.20717 D12 -0.18914 -0.00048 0.00002 0.00005 0.00007 -0.18907 D13 -0.18913 -0.00048 0.00002 0.00005 0.00008 -0.18905 D14 1.93907 0.00001 0.00005 0.00005 0.00010 1.93917 D15 -2.32605 0.00001 0.00004 0.00011 0.00015 -2.32591 D16 -2.20739 -0.00047 0.00004 0.00013 0.00017 -2.20722 D17 -0.07919 0.00001 0.00006 0.00013 0.00019 -0.07899 D18 1.93887 0.00002 0.00005 0.00019 0.00024 1.93912 D19 -3.11888 0.00019 -0.00004 0.00025 0.00022 -3.11867 D20 -1.02102 0.00019 -0.00003 0.00026 0.00023 -1.02079 D21 1.06757 0.00018 -0.00005 0.00013 0.00008 1.06764 D22 1.02536 -0.00009 -0.00005 0.00017 0.00012 1.02548 D23 3.12322 -0.00009 -0.00005 0.00018 0.00013 3.12336 D24 -1.07138 -0.00010 -0.00007 0.00005 -0.00002 -1.07140 D25 -0.98094 -0.00009 -0.00005 0.00019 0.00014 -0.98080 D26 1.11692 -0.00009 -0.00004 0.00020 0.00015 1.11708 D27 -3.07768 -0.00010 -0.00006 0.00006 0.00000 -3.07768 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.421538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,14) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5522 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2484 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9868 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6331 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7179 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5142 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6034 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.2981 -DE/DX = -0.0004 ! ! A9 A(1,2,14) 108.6785 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 109.4108 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.8047 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7444 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5996 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.8023 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4076 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.6905 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.3022 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.7376 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5644 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2494 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9952 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6247 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7102 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5072 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.7012 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) -56.2027 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 58.7495 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -58.5007 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 63.9978 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 178.95 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 61.1688 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -176.3327 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -61.3805 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) 111.5998 -DE/DX = -0.001 ! ! D11 D(1,2,3,11) -126.463 -DE/DX = -0.0005 ! ! D12 D(1,2,3,12) -10.8367 -DE/DX = -0.0005 ! ! D13 D(13,2,3,4) -10.8365 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) 111.1007 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -133.2731 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -126.4741 -DE/DX = -0.0005 ! ! D17 D(14,2,3,11) -4.537 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 111.0893 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.6988 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -58.4999 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 61.167 -DE/DX = 0.0002 ! ! D22 D(11,3,4,5) 58.7487 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 178.9476 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -61.3855 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.204 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 63.9948 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -176.3382 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00929214 RMS(Int)= 0.00636873 Iteration 2 RMS(Cart)= 0.00005636 RMS(Int)= 0.00636864 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636864 Iteration 1 RMS(Cart)= 0.00609642 RMS(Int)= 0.00418725 Iteration 2 RMS(Cart)= 0.00400285 RMS(Int)= 0.00463483 Iteration 3 RMS(Cart)= 0.00262952 RMS(Int)= 0.00532735 Iteration 4 RMS(Cart)= 0.00172793 RMS(Int)= 0.00589720 Iteration 5 RMS(Cart)= 0.00113573 RMS(Int)= 0.00630769 Iteration 6 RMS(Cart)= 0.00074660 RMS(Int)= 0.00659006 Iteration 7 RMS(Cart)= 0.00049084 RMS(Int)= 0.00678041 Iteration 8 RMS(Cart)= 0.00032272 RMS(Int)= 0.00690742 Iteration 9 RMS(Cart)= 0.00021219 RMS(Int)= 0.00699169 Iteration 10 RMS(Cart)= 0.00013952 RMS(Int)= 0.00704742 Iteration 11 RMS(Cart)= 0.00009174 RMS(Int)= 0.00708419 Iteration 12 RMS(Cart)= 0.00006032 RMS(Int)= 0.00710843 Iteration 13 RMS(Cart)= 0.00003967 RMS(Int)= 0.00712439 Iteration 14 RMS(Cart)= 0.00002608 RMS(Int)= 0.00713490 Iteration 15 RMS(Cart)= 0.00001715 RMS(Int)= 0.00714181 Iteration 16 RMS(Cart)= 0.00001128 RMS(Int)= 0.00714636 Iteration 17 RMS(Cart)= 0.00000742 RMS(Int)= 0.00714935 Iteration 18 RMS(Cart)= 0.00000488 RMS(Int)= 0.00715131 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00715261 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00715346 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00715402 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00715439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445855 -0.551352 0.108320 2 6 0 0.197294 0.301339 1.204900 3 6 0 1.505974 -0.301300 1.770057 4 6 0 2.745200 0.551325 1.486348 5 1 0 3.650666 0.090450 1.889252 6 1 0 2.893874 0.689317 0.411256 7 1 0 2.648995 1.543794 1.935093 8 1 0 -1.360058 -0.090548 -0.274424 9 1 0 0.234739 -0.689232 -0.737101 10 1 0 -0.706388 -1.543848 0.486059 11 1 0 1.427178 -0.408046 2.855955 12 1 0 1.636069 -1.316052 1.380374 13 1 0 0.391772 1.316063 0.842968 14 1 0 -0.539165 0.408091 2.006778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530755 0.000000 3 C 2.575564 1.547649 0.000000 4 C 3.646600 2.575564 1.530733 0.000000 5 H 4.512773 3.526838 2.183433 1.092981 0.000000 6 H 3.575587 2.837594 2.180350 1.094060 1.765177 7 H 4.159908 2.843890 2.176719 1.093445 1.765688 8 H 1.092978 2.183419 3.526819 4.512811 5.460917 9 H 1.094055 2.180368 2.837670 3.575629 4.378835 10 H 1.093441 2.176716 2.843787 4.159783 4.860433 11 H 3.328407 2.177574 1.093974 2.129179 2.475260 12 H 2.556813 2.171823 1.094760 2.174511 2.509145 13 H 2.174527 1.094751 2.171820 2.556831 3.635551 14 H 2.129174 1.093973 2.177582 3.328425 4.203497 6 7 8 9 10 6 H 0.000000 7 H 1.764136 0.000000 8 H 4.378845 4.860611 0.000000 9 H 3.207822 4.237412 1.765182 0.000000 10 H 4.237276 4.784541 1.765701 1.764145 0.000000 11 H 3.054825 2.480021 4.203423 3.796187 3.385050 12 H 2.557883 3.084226 3.635518 2.615402 2.517696 13 H 2.615283 2.517867 2.509188 2.557829 3.084223 14 H 3.796121 3.385162 2.475154 3.054819 2.480044 11 12 13 14 11 H 0.000000 12 H 1.745122 0.000000 13 H 2.845477 2.960592 0.000000 14 H 2.292092 2.845469 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.5848234 3.8006996 3.7592238 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7041970685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.62D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002915 -0.000828 -0.006784 Rot= 1.000000 0.000067 -0.000001 -0.000146 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503685756 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002017828 0.001957878 -0.002756314 2 6 -0.002730623 -0.002860014 0.003056731 3 6 -0.000367407 0.002851270 0.004086001 4 6 0.000639167 -0.001947660 -0.003360979 5 1 -0.000006113 0.000010412 0.000009783 6 1 0.000326186 0.000235591 -0.000071097 7 1 -0.000325449 -0.000247661 0.000071052 8 1 -0.000005092 -0.000013048 0.000007637 9 1 -0.000171738 -0.000237726 -0.000287055 10 1 0.000170206 0.000246426 0.000284420 11 1 -0.001601555 -0.001302989 0.000125947 12 1 0.001760954 0.000904616 -0.000675397 13 1 -0.000714652 -0.000902541 -0.001744520 14 1 0.001008288 0.001305447 0.001253791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004086001 RMS 0.001534789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003204522 RMS 0.000882665 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00269 0.01216 0.03645 0.04076 Eigenvalues --- 0.04601 0.04854 0.05130 0.05508 0.05559 Eigenvalues --- 0.07229 0.08846 0.10289 0.12216 0.12881 Eigenvalues --- 0.14627 0.15214 0.15809 0.15865 0.17151 Eigenvalues --- 0.20605 0.22320 0.27410 0.30037 0.31480 Eigenvalues --- 0.32920 0.33665 0.33858 0.34003 0.34106 Eigenvalues --- 0.34234 0.34320 0.34457 0.34838 0.35057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.73418349D-04 EMin= 2.54569328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01721749 RMS(Int)= 0.00029489 Iteration 2 RMS(Cart)= 0.00028907 RMS(Int)= 0.00008675 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008675 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89271 0.00004 0.00000 -0.00102 -0.00102 2.89169 R2 2.06543 -0.00000 0.00000 -0.00005 -0.00005 2.06538 R3 2.06746 0.00014 0.00000 0.00015 0.00015 2.06761 R4 2.06630 -0.00017 0.00000 0.00025 0.00025 2.06655 R5 2.92463 0.00023 0.00000 0.00092 0.00092 2.92555 R6 2.06878 -0.00039 0.00000 -0.00008 -0.00008 2.06870 R7 2.06731 0.00037 0.00000 -0.00001 -0.00001 2.06730 R8 2.89267 0.00005 0.00000 0.00005 0.00005 2.89272 R9 2.06731 0.00037 0.00000 -0.00005 -0.00005 2.06726 R10 2.06880 -0.00039 0.00000 -0.00025 -0.00025 2.06854 R11 2.06543 -0.00001 0.00000 -0.00019 -0.00019 2.06525 R12 2.06747 0.00014 0.00000 -0.00002 -0.00002 2.06746 R13 2.06631 -0.00017 0.00000 0.00012 0.00012 2.06644 A1 1.94705 0.00001 0.00000 0.00063 0.00063 1.94768 A2 1.94163 0.00067 0.00000 -0.00118 -0.00118 1.94045 A3 1.93719 -0.00067 0.00000 0.00141 0.00141 1.93859 A4 1.87849 -0.00022 0.00000 0.00015 0.00015 1.87864 A5 1.88006 0.00021 0.00000 -0.00004 -0.00004 1.88003 A6 1.87631 -0.00000 0.00000 -0.00102 -0.00102 1.87529 A7 1.98228 0.00008 0.00000 0.00046 0.00028 1.98255 A8 1.93277 -0.00238 0.00000 -0.02686 -0.02682 1.90595 A9 1.87193 0.00228 0.00000 0.02681 0.02683 1.89876 A10 1.90862 0.00110 0.00000 0.00012 -0.00007 1.90855 A11 1.91726 -0.00106 0.00000 0.00092 0.00072 1.91799 A12 1.84572 -0.00004 0.00000 -0.00098 -0.00077 1.84495 A13 1.98230 0.00008 0.00000 0.00071 0.00053 1.98283 A14 1.91725 -0.00106 0.00000 0.00123 0.00104 1.91829 A15 1.90862 0.00110 0.00000 0.00036 0.00017 1.90879 A16 1.87196 0.00228 0.00000 0.02596 0.02597 1.89794 A17 1.93277 -0.00238 0.00000 -0.02728 -0.02724 1.90553 A18 1.84568 -0.00004 0.00000 -0.00050 -0.00029 1.84539 A19 1.94709 0.00000 0.00000 -0.00038 -0.00038 1.94672 A20 1.94163 0.00067 0.00000 -0.00129 -0.00129 1.94034 A21 1.93722 -0.00067 0.00000 0.00087 0.00087 1.93808 A22 1.87847 -0.00022 0.00000 0.00076 0.00076 1.87923 A23 1.88003 0.00022 0.00000 0.00057 0.00057 1.88061 A24 1.87628 -0.00000 0.00000 -0.00048 -0.00048 1.87580 D1 -3.13047 0.00009 0.00000 0.01027 0.01027 -3.12020 D2 -0.97501 -0.00023 0.00000 -0.01001 -0.00989 -0.98490 D3 1.03096 -0.00023 0.00000 -0.01003 -0.01015 1.02081 D4 -1.03260 0.00028 0.00000 0.01007 0.01007 -1.02253 D5 1.12287 -0.00005 0.00000 -0.01020 -0.01008 1.11278 D6 3.12884 -0.00004 0.00000 -0.01023 -0.01035 3.11849 D7 1.05587 0.00028 0.00000 0.00894 0.00894 1.06481 D8 -3.07185 -0.00005 0.00000 -0.01134 -0.01122 -3.08307 D9 -1.06588 -0.00005 0.00000 -0.01136 -0.01148 -1.07736 D10 2.01062 -0.00320 0.00000 0.00000 0.00000 2.01062 D11 -2.17627 -0.00098 0.00000 0.03460 0.03459 -2.14167 D12 -0.15799 -0.00100 0.00000 0.03490 0.03492 -0.12307 D13 -0.15798 -0.00100 0.00000 0.03471 0.03473 -0.12325 D14 1.93833 0.00122 0.00000 0.06931 0.06932 2.00765 D15 -2.32658 0.00121 0.00000 0.06961 0.06965 -2.25694 D16 -2.17631 -0.00098 0.00000 0.03530 0.03529 -2.14102 D17 -0.08001 0.00124 0.00000 0.06990 0.06988 -0.01013 D18 1.93827 0.00122 0.00000 0.07020 0.07021 2.00848 D19 -3.13029 0.00009 0.00000 0.01062 0.01062 -3.11967 D20 -1.03242 0.00028 0.00000 0.01045 0.01044 -1.02197 D21 1.05604 0.00028 0.00000 0.00956 0.00956 1.06560 D22 1.03113 -0.00023 0.00000 -0.00963 -0.00975 1.02137 D23 3.12900 -0.00004 0.00000 -0.00981 -0.00993 3.11907 D24 -1.06573 -0.00005 0.00000 -0.01070 -0.01081 -1.07654 D25 -0.97482 -0.00023 0.00000 -0.00949 -0.00937 -0.98419 D26 1.12306 -0.00005 0.00000 -0.00966 -0.00954 1.11351 D27 -3.07167 -0.00005 0.00000 -0.01055 -0.01043 -3.08210 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.059970 0.001800 NO RMS Displacement 0.017228 0.001200 NO Predicted change in Energy=-2.434445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447186 -0.554127 0.113237 2 6 0 0.194504 0.300039 1.208772 3 6 0 1.504712 -0.299930 1.774557 4 6 0 2.742844 0.554222 1.490523 5 1 0 3.649999 0.089408 1.884739 6 1 0 2.884438 0.699668 0.415467 7 1 0 2.650171 1.543852 1.946385 8 1 0 -1.356658 -0.090578 -0.277303 9 1 0 0.238168 -0.699226 -0.727219 10 1 0 -0.714837 -1.544202 0.492729 11 1 0 1.414212 -0.439168 2.855829 12 1 0 1.655117 -1.300940 1.357946 13 1 0 0.394869 1.301156 0.813790 14 1 0 -0.530060 0.439826 2.016383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530217 0.000000 3 C 2.575754 1.548135 0.000000 4 C 3.647143 2.576437 1.530759 0.000000 5 H 4.509909 3.527285 2.183112 1.092881 0.000000 6 H 3.572543 2.832804 2.179442 1.094052 1.765577 7 H 4.166002 2.849814 2.177414 1.093511 1.766031 8 H 1.092950 2.183370 3.527237 4.510754 5.456504 9 H 1.094134 2.179105 2.832395 3.572523 4.368622 10 H 1.093572 2.177348 2.849157 4.165878 4.863966 11 H 3.316599 2.178741 1.093949 2.148522 2.494223 12 H 2.554742 2.172274 1.094627 2.154612 2.487997 13 H 2.154509 1.094711 2.172166 2.555165 3.634713 14 H 2.148669 1.093969 2.178535 3.316853 4.196786 6 7 8 9 10 6 H 0.000000 7 H 1.763871 0.000000 8 H 4.369361 4.865268 0.000000 9 H 3.203964 4.242325 1.765318 0.000000 10 H 4.242134 4.792961 1.765760 1.763654 0.000000 11 H 3.068204 2.507399 4.197112 3.780072 3.367223 12 H 2.530203 3.070706 3.634530 2.591856 2.534651 13 H 2.591988 2.535362 2.489027 2.529979 3.070927 14 H 3.780112 3.367141 2.495112 3.068381 2.508392 11 12 13 14 11 H 0.000000 12 H 1.744803 0.000000 13 H 2.870142 2.941978 0.000000 14 H 2.292923 2.870331 1.744595 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.5798328 3.8011797 3.7599116 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7098883340 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.76D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002176 -0.001927 0.004878 Rot= 1.000000 0.000158 -0.000006 -0.000344 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503931875 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376563 0.000130936 -0.000727174 2 6 -0.000436087 -0.000553621 0.000614945 3 6 0.000084704 0.000748524 0.000713739 4 6 -0.000040862 -0.000329941 -0.000691218 5 1 0.000065070 0.000039384 0.000037453 6 1 0.000026964 -0.000038928 0.000038309 7 1 0.000028353 -0.000034304 0.000027804 8 1 -0.000036070 0.000011251 0.000037945 9 1 -0.000043418 0.000057381 0.000051804 10 1 -0.000013991 0.000070435 0.000041969 11 1 -0.000118130 -0.000079089 -0.000030493 12 1 0.000059939 -0.000052168 -0.000049012 13 1 -0.000019856 -0.000002531 -0.000098274 14 1 0.000066821 0.000032672 0.000032202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748524 RMS 0.000280541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618763 RMS 0.000139609 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.43D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.3113D-01 5.1149D-01 Trust test= 1.01D+00 RLast= 1.70D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00268 0.01233 0.03649 0.04070 Eigenvalues --- 0.04593 0.04849 0.05123 0.05505 0.05564 Eigenvalues --- 0.07224 0.08844 0.10113 0.12180 0.12884 Eigenvalues --- 0.14621 0.15163 0.15785 0.15868 0.17148 Eigenvalues --- 0.20644 0.22266 0.27413 0.30027 0.31477 Eigenvalues --- 0.32938 0.33664 0.33858 0.34007 0.34105 Eigenvalues --- 0.34235 0.34317 0.34457 0.34837 0.35053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10386059D-06 EMin= 2.54642181D-03 Quartic linear search produced a step of 0.04146. Iteration 1 RMS(Cart)= 0.00190561 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89169 0.00016 -0.00004 0.00057 0.00053 2.89222 R2 2.06538 0.00002 -0.00000 0.00011 0.00011 2.06548 R3 2.06761 -0.00007 0.00001 -0.00031 -0.00030 2.06731 R4 2.06655 -0.00005 0.00001 -0.00013 -0.00012 2.06643 R5 2.92555 0.00001 0.00004 -0.00000 0.00003 2.92558 R6 2.06870 0.00003 -0.00000 0.00011 0.00011 2.06881 R7 2.06730 -0.00002 -0.00000 -0.00011 -0.00011 2.06719 R8 2.89272 -0.00003 0.00000 -0.00016 -0.00016 2.89255 R9 2.06726 -0.00001 -0.00000 -0.00007 -0.00007 2.06719 R10 2.06854 0.00007 -0.00001 0.00027 0.00026 2.06880 R11 2.06525 0.00005 -0.00001 0.00019 0.00019 2.06543 R12 2.06746 -0.00004 -0.00000 -0.00016 -0.00016 2.06730 R13 2.06644 -0.00002 0.00001 -0.00003 -0.00002 2.06641 A1 1.94768 -0.00004 0.00003 -0.00048 -0.00046 1.94722 A2 1.94045 -0.00001 -0.00005 -0.00011 -0.00016 1.94030 A3 1.93859 -0.00006 0.00006 -0.00025 -0.00020 1.93840 A4 1.87864 0.00003 0.00001 0.00029 0.00029 1.87893 A5 1.88003 0.00002 -0.00000 -0.00028 -0.00028 1.87975 A6 1.87529 0.00006 -0.00004 0.00090 0.00085 1.87614 A7 1.98255 0.00008 0.00001 0.00047 0.00047 1.98303 A8 1.90595 -0.00032 -0.00111 -0.00025 -0.00136 1.90459 A9 1.89876 0.00027 0.00111 -0.00020 0.00091 1.89967 A10 1.90855 0.00004 -0.00000 0.00015 0.00014 1.90869 A11 1.91799 -0.00009 0.00003 -0.00038 -0.00036 1.91763 A12 1.84495 0.00002 -0.00003 0.00019 0.00017 1.84512 A13 1.98283 0.00003 0.00002 0.00024 0.00025 1.98308 A14 1.91829 -0.00010 0.00004 -0.00055 -0.00051 1.91777 A15 1.90879 0.00005 0.00001 -0.00008 -0.00008 1.90871 A16 1.89794 0.00033 0.00108 0.00045 0.00153 1.89946 A17 1.90553 -0.00029 -0.00113 0.00011 -0.00102 1.90451 A18 1.84539 -0.00001 -0.00001 -0.00020 -0.00021 1.84519 A19 1.94672 0.00006 -0.00002 0.00023 0.00021 1.94693 A20 1.94034 0.00001 -0.00005 0.00005 -0.00000 1.94034 A21 1.93808 -0.00000 0.00004 0.00020 0.00024 1.93832 A22 1.87923 -0.00003 0.00003 -0.00023 -0.00020 1.87902 A23 1.88061 -0.00006 0.00002 -0.00073 -0.00070 1.87991 A24 1.87580 0.00002 -0.00002 0.00045 0.00043 1.87623 D1 -3.12020 0.00006 0.00043 -0.00331 -0.00288 -3.12308 D2 -0.98490 -0.00006 -0.00041 -0.00298 -0.00338 -0.98828 D3 1.02081 -0.00007 -0.00042 -0.00299 -0.00342 1.01740 D4 -1.02253 0.00007 0.00042 -0.00334 -0.00293 -1.02545 D5 1.11278 -0.00006 -0.00042 -0.00302 -0.00343 1.10935 D6 3.11849 -0.00006 -0.00043 -0.00303 -0.00346 3.11503 D7 1.06481 0.00011 0.00037 -0.00245 -0.00208 1.06273 D8 -3.08307 -0.00002 -0.00047 -0.00213 -0.00259 -3.08565 D9 -1.07736 -0.00003 -0.00048 -0.00214 -0.00262 -1.07998 D10 2.01062 -0.00062 0.00000 0.00000 0.00000 2.01062 D11 -2.14167 -0.00026 0.00143 0.00034 0.00178 -2.13990 D12 -0.12307 -0.00030 0.00145 -0.00025 0.00120 -0.12187 D13 -0.12325 -0.00029 0.00144 -0.00011 0.00133 -0.12192 D14 2.00765 0.00007 0.00287 0.00023 0.00311 2.01075 D15 -2.25694 0.00003 0.00289 -0.00036 0.00253 -2.25441 D16 -2.14102 -0.00028 0.00146 -0.00021 0.00125 -2.13977 D17 -0.01013 0.00008 0.00290 0.00013 0.00303 -0.00710 D18 2.00848 0.00004 0.00291 -0.00046 0.00245 2.01092 D19 -3.11967 0.00007 0.00044 -0.00359 -0.00315 -3.12282 D20 -1.02197 0.00007 0.00043 -0.00370 -0.00327 -1.02524 D21 1.06560 0.00010 0.00040 -0.00296 -0.00256 1.06303 D22 1.02137 -0.00006 -0.00040 -0.00338 -0.00379 1.01759 D23 3.11907 -0.00005 -0.00041 -0.00349 -0.00390 3.11517 D24 -1.07654 -0.00003 -0.00045 -0.00275 -0.00320 -1.07974 D25 -0.98419 -0.00007 -0.00039 -0.00344 -0.00382 -0.98801 D26 1.11351 -0.00007 -0.00040 -0.00355 -0.00394 1.10957 D27 -3.08210 -0.00004 -0.00043 -0.00281 -0.00324 -3.08534 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006000 0.001800 NO RMS Displacement 0.001906 0.001200 NO Predicted change in Energy=-9.413135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447617 -0.554104 0.113050 2 6 0 0.194582 0.299894 1.208811 3 6 0 1.504875 -0.299862 1.774673 4 6 0 2.743044 0.554142 1.490818 5 1 0 3.649887 0.090944 1.887914 6 1 0 2.886669 0.696786 0.415741 7 1 0 2.649491 1.544742 1.944357 8 1 0 -1.358651 -0.091308 -0.274894 9 1 0 0.236479 -0.696592 -0.728668 10 1 0 -0.713364 -1.544816 0.492029 11 1 0 1.413196 -0.440520 2.855622 12 1 0 1.656009 -1.300507 1.357088 13 1 0 0.394965 1.300536 0.812481 14 1 0 -0.529270 0.440665 2.016812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530498 0.000000 3 C 2.576403 1.548152 0.000000 4 C 3.647844 2.576593 1.530673 0.000000 5 H 4.511736 3.527602 2.183261 1.092979 0.000000 6 H 3.574047 2.834399 2.179302 1.093968 1.765457 7 H 4.165443 2.849079 2.177499 1.093498 1.765646 8 H 1.093007 2.183335 3.527605 4.512011 5.458608 9 H 1.093974 2.179121 2.834244 3.573979 4.372421 10 H 1.093507 2.177406 2.848801 4.165328 4.864377 11 H 3.316206 2.178352 1.093911 2.149544 2.494333 12 H 2.555385 2.172335 1.094764 2.153892 2.488666 13 H 2.153796 1.094768 2.172323 2.555527 3.635132 14 H 2.149544 1.093912 2.178247 3.316261 4.195745 6 7 8 9 10 6 H 0.000000 7 H 1.764072 0.000000 8 H 4.372735 4.864867 0.000000 9 H 3.205415 4.241611 1.765423 0.000000 10 H 4.241561 4.792016 1.765574 1.764025 0.000000 11 H 3.068812 2.509999 4.195856 3.781186 3.365754 12 H 2.527813 3.070396 3.635066 2.594255 2.534155 13 H 2.594322 2.534495 2.488932 2.527604 3.070361 14 H 3.781226 3.365822 2.494551 3.068776 2.510177 11 12 13 14 11 H 0.000000 12 H 1.744746 0.000000 13 H 2.870974 2.941472 0.000000 14 H 2.291999 2.870951 1.744707 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.5836265 3.8000622 3.7587174 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7021971507 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000020 0.000046 0.000057 Rot= 1.000000 -0.000012 0.000004 0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503932840 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269594 0.000235346 -0.000436064 2 6 -0.000376474 -0.000481575 0.000383502 3 6 0.000046450 0.000537122 0.000510520 4 6 0.000051888 -0.000295363 -0.000478504 5 1 0.000007168 0.000007036 0.000001579 6 1 -0.000002530 0.000001027 0.000002785 7 1 0.000002095 -0.000003154 -0.000000221 8 1 0.000011445 0.000005556 0.000012034 9 1 -0.000000961 -0.000001047 0.000005108 10 1 0.000004264 0.000006487 0.000005363 11 1 -0.000010982 -0.000009415 -0.000005396 12 1 -0.000001199 -0.000016278 0.000002271 13 1 0.000001206 0.000010229 0.000001520 14 1 -0.000001964 0.000004029 -0.000004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537122 RMS 0.000201798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505825 RMS 0.000108327 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 33 out of 101 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= -9.65D-07 DEPred=-9.41D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.54D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00254 0.00278 0.01225 0.03648 0.04067 Eigenvalues --- 0.04592 0.04854 0.05082 0.05506 0.05564 Eigenvalues --- 0.07175 0.08784 0.10225 0.12187 0.12821 Eigenvalues --- 0.14574 0.15182 0.15528 0.15837 0.17147 Eigenvalues --- 0.20676 0.22297 0.27394 0.29771 0.31209 Eigenvalues --- 0.32917 0.33671 0.33840 0.34032 0.34092 Eigenvalues --- 0.34215 0.34308 0.34470 0.34837 0.35053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.74244878D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97060 0.02940 Iteration 1 RMS(Cart)= 0.00012084 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89222 0.00004 -0.00002 0.00016 0.00014 2.89236 R2 2.06548 -0.00001 -0.00000 -0.00003 -0.00003 2.06545 R3 2.06731 -0.00000 0.00001 -0.00003 -0.00002 2.06729 R4 2.06643 -0.00001 0.00000 -0.00002 -0.00002 2.06641 R5 2.92558 0.00001 -0.00000 0.00003 0.00003 2.92561 R6 2.06881 0.00001 -0.00000 0.00003 0.00003 2.06884 R7 2.06719 -0.00000 0.00000 -0.00001 -0.00001 2.06719 R8 2.89255 -0.00003 0.00000 -0.00011 -0.00010 2.89245 R9 2.06719 -0.00000 0.00000 -0.00002 -0.00001 2.06718 R10 2.06880 0.00001 -0.00001 0.00006 0.00005 2.06885 R11 2.06543 0.00000 -0.00001 0.00002 0.00002 2.06545 R12 2.06730 -0.00000 0.00000 -0.00002 -0.00002 2.06728 R13 2.06641 -0.00000 0.00000 -0.00001 -0.00001 2.06640 A1 1.94722 -0.00002 0.00001 -0.00014 -0.00013 1.94709 A2 1.94030 0.00000 0.00000 0.00002 0.00002 1.94032 A3 1.93840 -0.00001 0.00001 -0.00007 -0.00006 1.93834 A4 1.87893 0.00001 -0.00001 0.00007 0.00007 1.87899 A5 1.87975 0.00001 0.00001 0.00004 0.00005 1.87979 A6 1.87614 0.00000 -0.00003 0.00009 0.00006 1.87620 A7 1.98303 -0.00000 -0.00001 0.00001 -0.00000 1.98302 A8 1.90459 -0.00020 0.00004 -0.00002 0.00002 1.90460 A9 1.89967 0.00020 -0.00003 0.00002 -0.00000 1.89967 A10 1.90869 0.00000 -0.00000 -0.00002 -0.00003 1.90866 A11 1.91763 -0.00000 0.00001 0.00004 0.00005 1.91768 A12 1.84512 -0.00000 -0.00001 -0.00004 -0.00004 1.84508 A13 1.98308 -0.00000 -0.00001 -0.00000 -0.00001 1.98307 A14 1.91777 -0.00001 0.00002 -0.00007 -0.00006 1.91772 A15 1.90871 0.00001 0.00000 -0.00001 -0.00001 1.90870 A16 1.89946 0.00021 -0.00004 0.00018 0.00014 1.89960 A17 1.90451 -0.00020 0.00003 -0.00000 0.00003 1.90454 A18 1.84519 -0.00001 0.00001 -0.00010 -0.00009 1.84510 A19 1.94693 0.00001 -0.00001 0.00011 0.00010 1.94703 A20 1.94034 -0.00000 0.00000 -0.00003 -0.00003 1.94031 A21 1.93832 -0.00000 -0.00001 -0.00001 -0.00001 1.93831 A22 1.87902 -0.00000 0.00001 -0.00000 0.00000 1.87903 A23 1.87991 -0.00001 0.00002 -0.00008 -0.00006 1.87984 A24 1.87623 0.00000 -0.00001 0.00001 0.00000 1.87623 D1 -3.12308 0.00009 0.00008 0.00013 0.00021 -3.12287 D2 -0.98828 -0.00005 0.00010 0.00009 0.00019 -0.98809 D3 1.01740 -0.00005 0.00010 0.00005 0.00015 1.01754 D4 -1.02545 0.00010 0.00009 0.00014 0.00023 -1.02523 D5 1.10935 -0.00005 0.00010 0.00010 0.00020 1.10956 D6 3.11503 -0.00005 0.00010 0.00006 0.00016 3.11519 D7 1.06273 0.00010 0.00006 0.00022 0.00028 1.06301 D8 -3.08565 -0.00004 0.00008 0.00018 0.00026 -3.08540 D9 -1.07998 -0.00005 0.00008 0.00014 0.00022 -1.07976 D10 2.01062 -0.00051 -0.00000 0.00000 0.00000 2.01062 D11 -2.13990 -0.00024 -0.00005 0.00018 0.00013 -2.13977 D12 -0.12187 -0.00025 -0.00004 0.00002 -0.00002 -0.12189 D13 -0.12192 -0.00025 -0.00004 0.00004 0.00000 -0.12192 D14 2.01075 0.00001 -0.00009 0.00022 0.00013 2.01088 D15 -2.25441 0.00000 -0.00007 0.00006 -0.00002 -2.25443 D16 -2.13977 -0.00025 -0.00004 0.00007 0.00003 -2.13974 D17 -0.00710 0.00001 -0.00009 0.00025 0.00016 -0.00694 D18 2.01092 0.00000 -0.00007 0.00009 0.00002 2.01094 D19 -3.12282 0.00009 0.00009 -0.00001 0.00009 -3.12274 D20 -1.02524 0.00009 0.00010 0.00004 0.00014 -1.02510 D21 1.06303 0.00009 0.00008 0.00003 0.00011 1.06314 D22 1.01759 -0.00005 0.00011 -0.00005 0.00006 1.01765 D23 3.11517 -0.00004 0.00011 -0.00000 0.00011 3.11528 D24 -1.07974 -0.00005 0.00009 -0.00001 0.00008 -1.07966 D25 -0.98801 -0.00005 0.00011 -0.00003 0.00008 -0.98793 D26 1.10957 -0.00004 0.00012 0.00002 0.00013 1.10971 D27 -3.08534 -0.00005 0.00010 0.00001 0.00011 -3.08523 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.113443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5675 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1708 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.062 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6547 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7016 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4949 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6191 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.1247 -DE/DX = -0.0002 ! ! A9 A(1,2,14) 108.843 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 109.3598 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.8721 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7177 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.622 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.8804 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.361 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8311 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 109.1204 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.7214 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5508 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1733 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0576 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6602 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7107 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5002 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9395 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -56.6241 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 58.2924 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.7541 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 63.5613 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 178.4779 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.8897 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -176.795 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -61.8784 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 115.1999 -DE/DX = -0.0005 ! ! D11 D(1,2,3,11) -122.6071 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) -6.9828 -DE/DX = -0.0003 ! ! D13 D(13,2,3,4) -6.9854 -DE/DX = -0.0003 ! ! D14 D(13,2,3,11) 115.2076 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -129.1681 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -122.5999 -DE/DX = -0.0003 ! ! D17 D(14,2,3,11) -0.4069 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 115.2174 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9246 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -58.7419 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 60.9073 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 58.3034 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 178.4862 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -61.8647 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -56.6089 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 63.5739 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -176.7769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00927352 RMS(Int)= 0.00636857 Iteration 2 RMS(Cart)= 0.00005721 RMS(Int)= 0.00636848 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636848 Iteration 1 RMS(Cart)= 0.00608394 RMS(Int)= 0.00418697 Iteration 2 RMS(Cart)= 0.00399449 RMS(Int)= 0.00463453 Iteration 3 RMS(Cart)= 0.00262389 RMS(Int)= 0.00532699 Iteration 4 RMS(Cart)= 0.00172414 RMS(Int)= 0.00589675 Iteration 5 RMS(Cart)= 0.00113317 RMS(Int)= 0.00630716 Iteration 6 RMS(Cart)= 0.00074487 RMS(Int)= 0.00658945 Iteration 7 RMS(Cart)= 0.00048968 RMS(Int)= 0.00677974 Iteration 8 RMS(Cart)= 0.00032193 RMS(Int)= 0.00690670 Iteration 9 RMS(Cart)= 0.00021166 RMS(Int)= 0.00699093 Iteration 10 RMS(Cart)= 0.00013916 RMS(Int)= 0.00704662 Iteration 11 RMS(Cart)= 0.00009150 RMS(Int)= 0.00708338 Iteration 12 RMS(Cart)= 0.00006016 RMS(Int)= 0.00710760 Iteration 13 RMS(Cart)= 0.00003956 RMS(Int)= 0.00712355 Iteration 14 RMS(Cart)= 0.00002601 RMS(Int)= 0.00713405 Iteration 15 RMS(Cart)= 0.00001710 RMS(Int)= 0.00714095 Iteration 16 RMS(Cart)= 0.00001124 RMS(Int)= 0.00714550 Iteration 17 RMS(Cart)= 0.00000739 RMS(Int)= 0.00714848 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00715045 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00715174 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00715259 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00715315 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00715352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464185 -0.562350 0.118808 2 6 0 0.206859 0.305371 1.186316 3 6 0 1.512908 -0.305336 1.750321 4 6 0 2.750164 0.562349 1.506860 5 1 0 3.652762 0.097238 1.911356 6 1 0 2.912621 0.727714 0.437706 7 1 0 2.641380 1.542921 1.978484 8 1 0 -1.377588 -0.097394 -0.260861 9 1 0 0.202658 -0.727640 -0.732562 10 1 0 -0.732780 -1.542973 0.521339 11 1 0 1.421110 -0.448593 2.830912 12 1 0 1.656028 -1.305824 1.329475 13 1 0 0.415112 1.305851 0.793598 14 1 0 -0.516756 0.448664 1.994081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530625 0.000000 3 C 2.576196 1.548169 0.000000 4 C 3.677455 2.576274 1.530671 0.000000 5 H 4.538451 3.527499 2.183340 1.092990 0.000000 6 H 3.628881 2.839003 2.179300 1.093997 1.765489 7 H 4.187493 2.843581 2.177513 1.093520 1.765616 8 H 1.092995 2.183349 3.527472 4.538550 5.482776 9 H 1.093998 2.179270 2.838979 3.628893 4.424245 10 H 1.093524 2.177497 2.843458 4.187425 4.884201 11 H 3.304964 2.178891 1.093904 2.131080 2.474629 12 H 2.552209 2.171758 1.094792 2.172250 2.508808 13 H 2.172252 1.094786 2.171728 2.552256 3.632150 14 H 2.131094 1.093909 2.178869 3.305008 4.185119 6 7 8 9 10 6 H 0.000000 7 H 1.764123 0.000000 8 H 4.424329 4.884404 0.000000 9 H 3.291121 4.295647 1.765471 0.000000 10 H 4.295575 4.799059 1.765591 1.764109 0.000000 11 H 3.055444 2.486327 4.185106 3.776352 3.342310 12 H 2.551383 3.083420 3.632120 2.588161 2.532928 13 H 2.588137 2.533067 2.508934 2.551350 3.083436 14 H 3.776347 3.342374 2.474666 3.055459 2.486414 11 12 13 14 11 H 0.000000 12 H 1.744805 0.000000 13 H 2.870672 2.940728 0.000000 14 H 2.293618 2.870700 1.744794 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0145836 3.7506755 3.7395221 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6206059214 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.43D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003023 -0.000771 -0.006964 Rot= 1.000000 0.000057 0.000001 -0.000136 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503636507 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001753626 0.001599200 -0.002459933 2 6 -0.002346481 -0.002274911 0.002839238 3 6 -0.000440143 0.002285727 0.003648883 4 6 0.000566142 -0.001614674 -0.002959972 5 1 -0.000010822 0.000012781 0.000006379 6 1 0.000330580 0.000242852 -0.000057599 7 1 -0.000325015 -0.000247006 0.000060665 8 1 0.000005231 -0.000009220 0.000014941 9 1 -0.000182859 -0.000241650 -0.000277381 10 1 0.000181923 0.000250680 0.000281640 11 1 -0.001607704 -0.001316015 0.000064453 12 1 0.001756486 0.000930628 -0.000645542 13 1 -0.000735001 -0.000931173 -0.001725512 14 1 0.001054039 0.001312783 0.001209741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648883 RMS 0.001370663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002726624 RMS 0.000806107 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00278 0.01225 0.03646 0.04073 Eigenvalues --- 0.04601 0.04858 0.05081 0.05506 0.05563 Eigenvalues --- 0.07169 0.08785 0.10222 0.12219 0.12826 Eigenvalues --- 0.14577 0.15185 0.15529 0.15835 0.17150 Eigenvalues --- 0.20652 0.22343 0.27394 0.29783 0.31218 Eigenvalues --- 0.32917 0.33672 0.33840 0.34032 0.34092 Eigenvalues --- 0.34216 0.34309 0.34470 0.34838 0.35057 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82950836D-04 EMin= 2.54379999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01737653 RMS(Int)= 0.00030024 Iteration 2 RMS(Cart)= 0.00029186 RMS(Int)= 0.00008878 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008878 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89246 0.00002 0.00000 0.00095 0.00095 2.89341 R2 2.06546 -0.00001 0.00000 -0.00031 -0.00031 2.06515 R3 2.06736 0.00014 0.00000 -0.00037 -0.00037 2.06699 R4 2.06646 -0.00017 0.00000 -0.00005 -0.00005 2.06641 R5 2.92562 0.00016 0.00000 0.00102 0.00102 2.92664 R6 2.06885 -0.00037 0.00000 0.00033 0.00033 2.06917 R7 2.06719 0.00037 0.00000 -0.00013 -0.00013 2.06706 R8 2.89255 0.00001 0.00000 -0.00134 -0.00134 2.89121 R9 2.06718 0.00037 0.00000 -0.00022 -0.00022 2.06696 R10 2.06886 -0.00037 0.00000 0.00049 0.00049 2.06935 R11 2.06545 -0.00001 0.00000 0.00012 0.00012 2.06557 R12 2.06735 0.00014 0.00000 -0.00031 -0.00031 2.06704 R13 2.06645 -0.00016 0.00000 0.00000 0.00000 2.06645 A1 1.94709 -0.00001 0.00000 -0.00125 -0.00125 1.94584 A2 1.94032 0.00068 0.00000 -0.00081 -0.00081 1.93952 A3 1.93835 -0.00068 0.00000 0.00039 0.00039 1.93874 A4 1.87899 -0.00022 0.00000 0.00108 0.00108 1.88007 A5 1.87977 0.00022 0.00000 0.00028 0.00028 1.88004 A6 1.87622 -0.00000 0.00000 0.00042 0.00042 1.87664 A7 1.98264 0.00004 0.00000 0.00057 0.00039 1.98303 A8 1.92974 -0.00217 0.00000 -0.02698 -0.02695 1.90279 A9 1.87470 0.00211 0.00000 0.02676 0.02677 1.90148 A10 1.90784 0.00110 0.00000 0.00015 -0.00004 1.90780 A11 1.91846 -0.00105 0.00000 0.00090 0.00070 1.91916 A12 1.84523 -0.00003 0.00000 -0.00106 -0.00085 1.84439 A13 1.98268 0.00004 0.00000 0.00057 0.00038 1.98307 A14 1.91850 -0.00105 0.00000 -0.00020 -0.00041 1.91808 A15 1.90788 0.00109 0.00000 0.00037 0.00018 1.90806 A16 1.87464 0.00211 0.00000 0.02801 0.02804 1.90267 A17 1.92968 -0.00217 0.00000 -0.02694 -0.02690 1.90277 A18 1.84525 -0.00003 0.00000 -0.00150 -0.00128 1.84397 A19 1.94703 -0.00000 0.00000 0.00093 0.00093 1.94796 A20 1.94031 0.00068 0.00000 -0.00147 -0.00147 1.93884 A21 1.93832 -0.00067 0.00000 0.00076 0.00076 1.93908 A22 1.87902 -0.00022 0.00000 0.00058 0.00058 1.87961 A23 1.87982 0.00022 0.00000 -0.00073 -0.00073 1.87909 A24 1.87625 -0.00001 0.00000 -0.00010 -0.00010 1.87615 D1 -3.13451 0.00001 0.00000 0.01044 0.01044 -3.12407 D2 -0.98214 -0.00019 0.00000 -0.00970 -0.00958 -0.99172 D3 1.02323 -0.00018 0.00000 -0.01003 -0.01015 1.01309 D4 -1.03686 0.00019 0.00000 0.01041 0.01041 -1.02645 D5 1.11550 -0.00001 0.00000 -0.00973 -0.00961 1.10589 D6 3.12087 0.00000 0.00000 -0.01005 -0.01017 3.11070 D7 1.05140 0.00019 0.00000 0.01067 0.01067 1.06207 D8 -3.07942 -0.00001 0.00000 -0.00947 -0.00935 -3.08877 D9 -1.07405 0.00000 0.00000 -0.00979 -0.00991 -1.08396 D10 2.07345 -0.00273 0.00000 0.00000 -0.00000 2.07345 D11 -2.10885 -0.00075 0.00000 0.03620 0.03618 -2.07267 D12 -0.09082 -0.00076 0.00000 0.03449 0.03451 -0.05631 D13 -0.09085 -0.00076 0.00000 0.03471 0.03472 -0.05612 D14 2.01004 0.00122 0.00000 0.07091 0.07091 2.08094 D15 -2.25512 0.00122 0.00000 0.06920 0.06923 -2.18588 D16 -2.10882 -0.00075 0.00000 0.03539 0.03538 -2.07345 D17 -0.00794 0.00123 0.00000 0.07159 0.07156 0.06362 D18 2.01009 0.00122 0.00000 0.06988 0.06989 2.07998 D19 -3.13437 0.00001 0.00000 0.00924 0.00924 -3.12513 D20 -1.03674 0.00019 0.00000 0.00960 0.00961 -1.02713 D21 1.05153 0.00019 0.00000 0.00901 0.00902 1.06055 D22 1.02334 -0.00018 0.00000 -0.01071 -0.01084 1.01250 D23 3.12097 0.00000 0.00000 -0.01034 -0.01047 3.11050 D24 -1.07394 0.00000 0.00000 -0.01094 -0.01106 -1.08500 D25 -0.98198 -0.00019 0.00000 -0.01059 -0.01047 -0.99244 D26 1.11565 -0.00001 0.00000 -0.01022 -0.01010 1.10556 D27 -3.07926 -0.00001 0.00000 -0.01081 -0.01069 -3.08995 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.060842 0.001800 NO RMS Displacement 0.017388 0.001200 NO Predicted change in Energy=-2.486351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465613 -0.565458 0.123093 2 6 0 0.204541 0.304086 1.190396 3 6 0 1.512243 -0.304010 1.754874 4 6 0 2.747599 0.565053 1.511140 5 1 0 3.652902 0.098026 1.907469 6 1 0 2.902996 0.737199 0.442176 7 1 0 2.641837 1.542645 1.989590 8 1 0 -1.373870 -0.096259 -0.263165 9 1 0 0.205564 -0.738252 -0.723115 10 1 0 -0.742404 -1.542515 0.528656 11 1 0 1.407196 -0.480789 2.829159 12 1 0 1.675792 -1.290170 1.307796 13 1 0 0.417939 1.290198 0.764980 14 1 0 -0.506426 0.480247 2.002785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531127 0.000000 3 C 2.577398 1.548710 0.000000 4 C 3.678242 2.576456 1.529961 0.000000 5 H 4.537221 3.528150 2.183423 1.093052 0.000000 6 H 3.625777 2.833563 2.177495 1.093832 1.765782 7 H 4.193346 2.848359 2.177432 1.093520 1.765197 8 H 1.092828 2.182773 3.527789 4.535637 5.478853 9 H 1.093803 2.178990 2.834855 3.626629 4.416273 10 H 1.093497 2.178197 2.849726 4.193715 4.889909 11 H 3.292017 2.178980 1.093789 2.151195 2.495543 12 H 2.552322 2.172560 1.095052 2.152202 2.489108 13 H 2.153170 1.094958 2.172301 2.551452 3.632016 14 H 2.151373 1.093839 2.179804 3.292049 4.177940 6 7 8 9 10 6 H 0.000000 7 H 1.763927 0.000000 8 H 4.414039 4.887414 0.000000 9 H 3.288008 4.300777 1.765877 0.000000 10 H 4.300409 4.806831 1.765613 1.764204 0.000000 11 H 3.068974 2.514657 4.176681 3.758837 3.322703 12 H 2.523005 3.069679 3.632325 2.567252 2.553118 13 H 2.566226 2.551297 2.487956 2.524706 3.070262 14 H 3.758415 3.322713 2.493862 3.069561 2.514023 11 12 13 14 11 H 0.000000 12 H 1.744072 0.000000 13 H 2.894108 2.921497 0.000000 14 H 2.295307 2.894730 1.744314 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0076832 3.7507461 3.7397991 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6206054388 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.60D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001913 -0.002035 0.004757 Rot= 1.000000 0.000138 0.000006 -0.000353 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503884034 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183050 0.000333705 0.000270888 2 6 0.000009353 -0.000271272 -0.000141191 3 6 -0.000353022 -0.000145918 0.000103468 4 6 0.000198606 0.000082147 -0.000052209 5 1 -0.000061226 -0.000041010 -0.000011669 6 1 0.000047612 0.000011875 -0.000036993 7 1 -0.000005221 0.000061927 -0.000014278 8 1 -0.000101002 -0.000042041 -0.000087285 9 1 0.000018911 0.000015811 -0.000023642 10 1 -0.000002742 -0.000045425 -0.000032552 11 1 0.000022858 0.000003483 0.000082442 12 1 0.000001490 0.000159671 -0.000050650 13 1 -0.000002793 -0.000126015 -0.000072834 14 1 0.000044127 0.000003064 0.000066505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353022 RMS 0.000121269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281534 RMS 0.000072114 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.49D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 9.3113D-01 5.1608D-01 Trust test= 9.96D-01 RLast= 1.72D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00277 0.01238 0.03646 0.04066 Eigenvalues --- 0.04592 0.04854 0.05093 0.05503 0.05569 Eigenvalues --- 0.07182 0.08790 0.10139 0.12182 0.12818 Eigenvalues --- 0.14578 0.15171 0.15540 0.15850 0.17146 Eigenvalues --- 0.20708 0.22300 0.27396 0.29777 0.31201 Eigenvalues --- 0.32892 0.33668 0.33851 0.34035 0.34095 Eigenvalues --- 0.34214 0.34308 0.34471 0.34837 0.35053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.18306396D-06 EMin= 2.54481148D-03 Quartic linear search produced a step of 0.02575. Iteration 1 RMS(Cart)= 0.00196930 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89341 -0.00028 0.00002 -0.00106 -0.00103 2.89238 R2 2.06515 0.00010 -0.00001 0.00025 0.00025 2.06539 R3 2.06699 0.00003 -0.00001 0.00015 0.00015 2.06713 R4 2.06641 0.00003 -0.00000 0.00011 0.00011 2.06652 R5 2.92664 -0.00017 0.00003 -0.00062 -0.00060 2.92604 R6 2.06917 -0.00009 0.00001 -0.00021 -0.00020 2.06897 R7 2.06706 0.00002 -0.00000 0.00004 0.00004 2.06709 R8 2.89121 0.00023 -0.00003 0.00083 0.00079 2.89200 R9 2.06696 0.00008 -0.00001 0.00023 0.00022 2.06718 R10 2.06935 -0.00012 0.00001 -0.00035 -0.00034 2.06901 R11 2.06557 -0.00004 0.00000 -0.00015 -0.00014 2.06543 R12 2.06704 0.00004 -0.00001 0.00018 0.00017 2.06721 R13 2.06645 0.00005 0.00000 0.00015 0.00015 2.06661 A1 1.94584 0.00014 -0.00003 0.00098 0.00095 1.94679 A2 1.93952 -0.00006 -0.00002 -0.00055 -0.00057 1.93895 A3 1.93874 0.00004 0.00001 0.00051 0.00052 1.93925 A4 1.88007 -0.00005 0.00003 -0.00036 -0.00033 1.87974 A5 1.88004 -0.00007 0.00001 -0.00018 -0.00017 1.87987 A6 1.87664 -0.00001 0.00001 -0.00046 -0.00045 1.87619 A7 1.98303 0.00009 0.00001 0.00037 0.00037 1.98340 A8 1.90279 -0.00012 -0.00069 -0.00060 -0.00129 1.90150 A9 1.90148 0.00006 0.00069 0.00025 0.00094 1.90241 A10 1.90780 0.00002 -0.00000 0.00001 -0.00000 1.90780 A11 1.91916 -0.00009 0.00002 -0.00044 -0.00043 1.91874 A12 1.84439 0.00004 -0.00002 0.00041 0.00040 1.84478 A13 1.98307 0.00006 0.00001 0.00033 0.00034 1.98341 A14 1.91808 0.00001 -0.00001 0.00050 0.00049 1.91857 A15 1.90806 -0.00003 0.00000 -0.00049 -0.00050 1.90756 A16 1.90267 -0.00002 0.00072 -0.00057 0.00015 1.90283 A17 1.90277 -0.00006 -0.00069 -0.00033 -0.00102 1.90175 A18 1.84397 0.00004 -0.00003 0.00057 0.00054 1.84451 A19 1.94796 -0.00010 0.00002 -0.00090 -0.00087 1.94709 A20 1.93884 0.00006 -0.00004 0.00034 0.00030 1.93914 A21 1.93908 0.00004 0.00002 0.00050 0.00052 1.93960 A22 1.87961 0.00000 0.00001 -0.00015 -0.00014 1.87947 A23 1.87909 0.00004 -0.00002 0.00043 0.00041 1.87950 A24 1.87615 -0.00004 -0.00000 -0.00021 -0.00022 1.87593 D1 -3.12407 -0.00000 0.00027 -0.00358 -0.00331 -3.12738 D2 -0.99172 -0.00001 -0.00025 -0.00376 -0.00400 -0.99573 D3 1.01309 0.00001 -0.00026 -0.00345 -0.00372 1.00937 D4 -1.02645 -0.00001 0.00027 -0.00374 -0.00348 -1.02993 D5 1.10589 -0.00001 -0.00025 -0.00392 -0.00417 1.10173 D6 3.11070 0.00001 -0.00026 -0.00362 -0.00388 3.10682 D7 1.06207 -0.00003 0.00027 -0.00436 -0.00409 1.05798 D8 -3.08877 -0.00004 -0.00024 -0.00454 -0.00478 -3.09355 D9 -1.08396 -0.00002 -0.00026 -0.00423 -0.00449 -1.08846 D10 2.07345 -0.00009 -0.00000 0.00000 0.00000 2.07345 D11 -2.07267 -0.00006 0.00093 -0.00012 0.00081 -2.07186 D12 -0.05631 -0.00003 0.00089 0.00056 0.00145 -0.05486 D13 -0.05612 -0.00001 0.00089 0.00051 0.00141 -0.05472 D14 2.08094 0.00002 0.00183 0.00039 0.00221 2.08316 D15 -2.18588 0.00006 0.00178 0.00107 0.00286 -2.18303 D16 -2.07345 -0.00002 0.00091 0.00026 0.00117 -2.07228 D17 0.06362 0.00001 0.00184 0.00013 0.00197 0.06559 D18 2.07998 0.00005 0.00180 0.00082 0.00262 2.08260 D19 -3.12513 0.00003 0.00024 -0.00227 -0.00203 -3.12717 D20 -1.02713 0.00001 0.00025 -0.00284 -0.00259 -1.02972 D21 1.06055 0.00003 0.00023 -0.00255 -0.00232 1.05823 D22 1.01250 -0.00001 -0.00028 -0.00273 -0.00302 1.00949 D23 3.11050 -0.00003 -0.00027 -0.00330 -0.00357 3.10693 D24 -1.08500 -0.00001 -0.00028 -0.00301 -0.00330 -1.08830 D25 -0.99244 -0.00002 -0.00027 -0.00292 -0.00319 -0.99563 D26 1.10556 -0.00004 -0.00026 -0.00349 -0.00375 1.10181 D27 -3.08995 -0.00002 -0.00028 -0.00320 -0.00347 -3.09342 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006539 0.001800 NO RMS Displacement 0.001969 0.001200 NO Predicted change in Energy=-1.247744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465892 -0.565049 0.123555 2 6 0 0.204367 0.303989 1.190421 3 6 0 1.511735 -0.303908 1.755019 4 6 0 2.747770 0.564963 1.511405 5 1 0 3.651937 0.097936 1.910110 6 1 0 2.905271 0.734931 0.442307 7 1 0 2.641721 1.543734 1.987563 8 1 0 -1.376107 -0.097880 -0.260919 9 1 0 0.204396 -0.734792 -0.724075 10 1 0 -0.739433 -1.543733 0.527549 11 1 0 1.406785 -0.481450 2.829306 12 1 0 1.675591 -1.289307 1.306821 13 1 0 0.418079 1.289300 0.763587 14 1 0 -0.505927 0.481265 2.003184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530581 0.000000 3 C 2.576990 1.548393 0.000000 4 C 3.678407 2.576827 1.530381 0.000000 5 H 4.537383 3.527910 2.183115 1.092977 0.000000 6 H 3.627160 2.835536 2.178150 1.093922 1.765707 7 H 4.192702 2.848350 2.178239 1.093602 1.765466 8 H 1.092958 2.183067 3.527901 4.537274 5.480231 9 H 1.093880 2.178155 2.835613 3.627049 4.417907 10 H 1.093553 2.178126 2.848088 4.192273 4.887809 11 H 3.291656 2.179144 1.093906 2.151763 2.494257 12 H 2.551591 2.171783 1.094871 2.151683 2.488843 13 H 2.151663 1.094850 2.171942 2.551736 3.632038 14 H 2.151600 1.093859 2.179230 3.291716 4.176534 6 7 8 9 10 6 H 0.000000 7 H 1.763926 0.000000 8 H 4.417951 4.888098 0.000000 9 H 3.288655 4.299443 1.765831 0.000000 10 H 4.299237 4.805860 1.765652 1.764018 0.000000 11 H 3.069659 2.516936 4.176255 3.759845 3.321563 12 H 2.521316 3.069680 3.631827 2.568353 2.550360 13 H 2.568398 2.550968 2.488570 2.521060 3.069466 14 H 3.759914 3.322164 2.493749 3.069412 2.516474 11 12 13 14 11 H 0.000000 12 H 1.744377 0.000000 13 H 2.894873 2.919872 0.000000 14 H 2.295161 2.894627 1.744508 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0136852 3.7507082 3.7396136 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6247698298 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.60D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000231 0.000203 0.000259 Rot= 1.000000 0.000002 -0.000003 0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503885345 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075654 0.000042874 0.000049955 2 6 -0.000025785 -0.000028919 -0.000023436 3 6 -0.000088437 -0.000032845 0.000022815 4 6 0.000049698 0.000044936 -0.000031188 5 1 0.000004742 -0.000007467 0.000004595 6 1 -0.000009263 -0.000015489 0.000013596 7 1 -0.000009236 -0.000014294 0.000006874 8 1 -0.000016387 -0.000019010 -0.000017316 9 1 -0.000010349 -0.000000292 -0.000009570 10 1 -0.000024147 -0.000013355 -0.000011629 11 1 0.000020993 0.000024069 -0.000012279 12 1 0.000018502 0.000011364 -0.000010666 13 1 0.000010047 -0.000000532 0.000006877 14 1 0.000003966 0.000008961 0.000011372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088437 RMS 0.000027642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033910 RMS 0.000012393 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 34 out of 101 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= -1.31D-06 DEPred=-1.25D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 9.3113D-01 4.9372D-02 Trust test= 1.05D+00 RLast= 1.65D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00284 0.01226 0.03652 0.04038 Eigenvalues --- 0.04592 0.04857 0.05101 0.05505 0.05572 Eigenvalues --- 0.07163 0.08639 0.10190 0.12210 0.12678 Eigenvalues --- 0.14503 0.15015 0.15226 0.16014 0.17146 Eigenvalues --- 0.20639 0.22435 0.27338 0.29538 0.30932 Eigenvalues --- 0.32978 0.33658 0.33733 0.34022 0.34069 Eigenvalues --- 0.34222 0.34310 0.34508 0.34919 0.35137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.36700340D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00767 -0.00767 Iteration 1 RMS(Cart)= 0.00011931 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89238 -0.00003 -0.00001 -0.00012 -0.00013 2.89225 R2 2.06539 0.00001 0.00000 0.00004 0.00004 2.06543 R3 2.06713 0.00000 0.00000 0.00001 0.00001 2.06715 R4 2.06652 0.00001 0.00000 0.00004 0.00004 2.06656 R5 2.92604 -0.00002 -0.00000 -0.00008 -0.00008 2.92596 R6 2.06897 -0.00000 -0.00000 -0.00001 -0.00001 2.06896 R7 2.06709 0.00001 0.00000 0.00002 0.00002 2.06712 R8 2.89200 0.00003 0.00001 0.00016 0.00016 2.89216 R9 2.06718 -0.00002 0.00000 -0.00005 -0.00005 2.06713 R10 2.06901 -0.00000 -0.00000 -0.00002 -0.00002 2.06898 R11 2.06543 0.00001 -0.00000 0.00002 0.00002 2.06545 R12 2.06721 -0.00002 0.00000 -0.00004 -0.00004 2.06717 R13 2.06661 -0.00001 0.00000 -0.00003 -0.00003 2.06658 A1 1.94679 0.00003 0.00001 0.00018 0.00019 1.94698 A2 1.93895 0.00001 -0.00000 0.00005 0.00004 1.93899 A3 1.93925 0.00002 0.00000 0.00019 0.00020 1.93945 A4 1.87974 -0.00002 -0.00000 -0.00017 -0.00017 1.87957 A5 1.87987 -0.00003 -0.00000 -0.00023 -0.00023 1.87964 A6 1.87619 -0.00001 -0.00000 -0.00004 -0.00005 1.87614 A7 1.98340 -0.00001 0.00000 -0.00008 -0.00007 1.98333 A8 1.90150 0.00001 -0.00001 0.00004 0.00003 1.90153 A9 1.90241 0.00002 0.00001 0.00018 0.00019 1.90260 A10 1.90780 -0.00001 -0.00000 -0.00012 -0.00012 1.90768 A11 1.91874 -0.00000 -0.00000 0.00001 0.00000 1.91874 A12 1.84478 -0.00000 0.00000 -0.00002 -0.00002 1.84477 A13 1.98341 0.00001 0.00000 -0.00000 0.00000 1.98341 A14 1.91857 0.00001 0.00000 0.00014 0.00014 1.91871 A15 1.90756 0.00001 -0.00000 0.00010 0.00010 1.90766 A16 1.90283 -0.00002 0.00000 -0.00022 -0.00022 1.90261 A17 1.90175 -0.00002 -0.00001 -0.00019 -0.00020 1.90155 A18 1.84451 0.00001 0.00000 0.00019 0.00019 1.84470 A19 1.94709 -0.00000 -0.00001 -0.00006 -0.00006 1.94702 A20 1.93914 -0.00001 0.00000 -0.00007 -0.00007 1.93907 A21 1.93960 -0.00002 0.00000 -0.00009 -0.00008 1.93952 A22 1.87947 0.00001 -0.00000 0.00003 0.00003 1.87950 A23 1.87950 0.00001 0.00000 0.00006 0.00007 1.87956 A24 1.87593 0.00002 -0.00000 0.00014 0.00014 1.87607 D1 -3.12738 0.00000 -0.00003 0.00011 0.00008 -3.12730 D2 -0.99573 -0.00001 -0.00003 -0.00007 -0.00011 -0.99583 D3 1.00937 0.00000 -0.00003 0.00002 -0.00001 1.00936 D4 -1.02993 0.00000 -0.00003 0.00004 0.00002 -1.02991 D5 1.10173 -0.00001 -0.00003 -0.00014 -0.00017 1.10156 D6 3.10682 -0.00000 -0.00003 -0.00005 -0.00008 3.10674 D7 1.05798 0.00001 -0.00003 0.00015 0.00012 1.05810 D8 -3.09355 -0.00000 -0.00004 -0.00003 -0.00007 -3.09362 D9 -1.08846 0.00001 -0.00003 0.00006 0.00002 -1.08843 D10 2.07345 -0.00001 0.00000 0.00000 0.00000 2.07345 D11 -2.07186 -0.00002 0.00001 -0.00019 -0.00018 -2.07204 D12 -0.05486 0.00000 0.00001 0.00017 0.00018 -0.05468 D13 -0.05472 -0.00001 0.00001 0.00010 0.00011 -0.05461 D14 2.08316 -0.00001 0.00002 -0.00009 -0.00007 2.08308 D15 -2.18303 0.00001 0.00002 0.00027 0.00029 -2.18274 D16 -2.07228 0.00000 0.00001 0.00019 0.00020 -2.07208 D17 0.06559 -0.00001 0.00002 0.00000 0.00002 0.06561 D18 2.08260 0.00001 0.00002 0.00036 0.00038 2.08298 D19 -3.12717 0.00000 -0.00002 0.00012 0.00010 -3.12706 D20 -1.02972 0.00000 -0.00002 0.00007 0.00005 -1.02967 D21 1.05823 0.00000 -0.00002 0.00014 0.00012 1.05835 D22 1.00949 -0.00000 -0.00002 0.00011 0.00009 1.00957 D23 3.10693 -0.00001 -0.00003 0.00006 0.00003 3.10696 D24 -1.08830 -0.00000 -0.00003 0.00013 0.00010 -1.08820 D25 -0.99563 0.00000 -0.00002 0.00011 0.00008 -0.99555 D26 1.10181 0.00000 -0.00003 0.00006 0.00003 1.10184 D27 -3.09342 0.00000 -0.00003 0.00013 0.00010 -3.09332 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-3.681574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5484 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.543 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0934 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1109 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7011 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7087 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6406 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.9482 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.0003 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.3089 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9355 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6983 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6408 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.9261 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2954 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.024 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9622 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.6824 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.56 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1046 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.131 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6858 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6873 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4831 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.1857 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -57.0509 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 57.8326 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.0106 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 63.1242 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 178.0077 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.6178 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -177.2474 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.3639 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 118.7998 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -118.709 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -3.1433 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -3.135 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 119.3561 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -125.0781 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -118.7329 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 3.7582 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 119.324 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1734 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.9987 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.632 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.8393 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 178.014 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -62.3553 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.0456 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 63.1291 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -177.2401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925292 RMS(Int)= 0.00636862 Iteration 2 RMS(Cart)= 0.00005804 RMS(Int)= 0.00636852 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636852 Iteration 1 RMS(Cart)= 0.00607039 RMS(Int)= 0.00418691 Iteration 2 RMS(Cart)= 0.00398560 RMS(Int)= 0.00463446 Iteration 3 RMS(Cart)= 0.00261803 RMS(Int)= 0.00532691 Iteration 4 RMS(Cart)= 0.00172026 RMS(Int)= 0.00589665 Iteration 5 RMS(Cart)= 0.00113059 RMS(Int)= 0.00630702 Iteration 6 RMS(Cart)= 0.00074315 RMS(Int)= 0.00658929 Iteration 7 RMS(Cart)= 0.00048853 RMS(Int)= 0.00677955 Iteration 8 RMS(Cart)= 0.00032117 RMS(Int)= 0.00690649 Iteration 9 RMS(Cart)= 0.00021115 RMS(Int)= 0.00699071 Iteration 10 RMS(Cart)= 0.00013882 RMS(Int)= 0.00704639 Iteration 11 RMS(Cart)= 0.00009127 RMS(Int)= 0.00708313 Iteration 12 RMS(Cart)= 0.00006001 RMS(Int)= 0.00710735 Iteration 13 RMS(Cart)= 0.00003946 RMS(Int)= 0.00712329 Iteration 14 RMS(Cart)= 0.00002594 RMS(Int)= 0.00713379 Iteration 15 RMS(Cart)= 0.00001706 RMS(Int)= 0.00714069 Iteration 16 RMS(Cart)= 0.00001121 RMS(Int)= 0.00714523 Iteration 17 RMS(Cart)= 0.00000737 RMS(Int)= 0.00714822 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00715018 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00715147 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00715232 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00715288 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00715325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482045 -0.572802 0.129843 2 6 0 0.216658 0.309128 1.167457 3 6 0 1.519924 -0.309054 1.730260 4 6 0 2.754341 0.572749 1.527445 5 1 0 3.654063 0.103734 1.933835 6 1 0 2.930698 0.765081 0.465087 7 1 0 2.632476 1.541022 2.020990 8 1 0 -1.394888 -0.103921 -0.246297 9 1 0 0.170355 -0.764915 -0.726976 10 1 0 -0.757464 -1.541122 0.557006 11 1 0 1.415011 -0.488739 2.804169 12 1 0 1.676503 -1.294205 1.278947 13 1 0 0.437823 1.294225 0.743943 14 1 0 -0.493159 0.488817 1.980124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530565 0.000000 3 C 2.576582 1.548354 0.000000 4 C 3.706719 2.576610 1.530521 0.000000 5 H 4.562836 3.527786 2.183206 1.092991 0.000000 6 H 3.680914 2.840287 2.178236 1.093937 1.765746 7 H 4.212473 2.842932 2.178320 1.093614 1.765512 8 H 1.092984 2.183206 3.527745 4.562909 5.503454 9 H 1.093925 2.178208 2.840274 3.680861 4.468857 10 H 1.093603 2.178300 2.842712 4.212241 4.905383 11 H 3.279925 2.179787 1.093880 2.133210 2.474239 12 H 2.549547 2.171233 1.094862 2.170023 2.508756 13 H 2.170038 1.094849 2.171236 2.549639 3.630057 14 H 2.133236 1.093872 2.179801 3.279972 4.165319 6 7 8 9 10 6 H 0.000000 7 H 1.764045 0.000000 8 H 4.468996 4.905720 0.000000 9 H 3.373632 4.350943 1.765772 0.000000 10 H 4.350811 4.809840 1.765545 1.764073 0.000000 11 H 3.056252 2.493095 4.165208 3.754254 3.298015 12 H 2.544805 3.082698 3.629957 2.563660 2.550757 13 H 2.563626 2.551130 2.508828 2.544641 3.082669 14 H 3.754258 3.298242 2.474147 3.056221 2.493145 11 12 13 14 11 H 0.000000 12 H 1.744550 0.000000 13 H 2.894545 2.918994 0.000000 14 H 2.296906 2.894521 1.744578 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.4538299 3.7211802 3.7042925 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5483389785 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.21D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003022 -0.000669 -0.007051 Rot= 1.000000 0.000052 -0.000002 -0.000119 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503680729 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516509 0.001279520 -0.002085212 2 6 -0.001956594 -0.001723718 0.002554837 3 6 -0.000541949 0.001705574 0.003186408 4 6 0.000509465 -0.001255631 -0.002537217 5 1 -0.000016185 0.000010103 0.000005652 6 1 0.000329411 0.000240643 -0.000040244 7 1 -0.000329552 -0.000256484 0.000055407 8 1 0.000003735 -0.000014056 0.000010842 9 1 -0.000198294 -0.000246017 -0.000271707 10 1 0.000181125 0.000251115 0.000274435 11 1 -0.001603776 -0.001312909 -0.000003818 12 1 0.001756680 0.000960911 -0.000617975 13 1 -0.000753465 -0.000955941 -0.001700017 14 1 0.001102891 0.001316888 0.001168610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186408 RMS 0.001208178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224454 RMS 0.000732218 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00284 0.01225 0.03651 0.04045 Eigenvalues --- 0.04600 0.04858 0.05102 0.05504 0.05571 Eigenvalues --- 0.07157 0.08633 0.10186 0.12245 0.12696 Eigenvalues --- 0.14488 0.15027 0.15227 0.16010 0.17150 Eigenvalues --- 0.20617 0.22495 0.27338 0.29545 0.30939 Eigenvalues --- 0.32979 0.33658 0.33732 0.34022 0.34069 Eigenvalues --- 0.34222 0.34311 0.34508 0.34918 0.35143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82830624D-04 EMin= 2.54323531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01722441 RMS(Int)= 0.00030159 Iteration 2 RMS(Cart)= 0.00029145 RMS(Int)= 0.00008878 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008878 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89235 -0.00001 0.00000 -0.00076 -0.00076 2.89159 R2 2.06544 -0.00001 0.00000 0.00013 0.00013 2.06557 R3 2.06722 0.00014 0.00000 -0.00016 -0.00016 2.06706 R4 2.06661 -0.00016 0.00000 0.00031 0.00031 2.06692 R5 2.92596 0.00007 0.00000 -0.00014 -0.00014 2.92582 R6 2.06896 -0.00035 0.00000 0.00012 0.00012 2.06909 R7 2.06712 0.00037 0.00000 0.00008 0.00008 2.06720 R8 2.89227 0.00000 0.00000 0.00030 0.00030 2.89256 R9 2.06713 0.00037 0.00000 -0.00036 -0.00036 2.06677 R10 2.06899 -0.00036 0.00000 0.00009 0.00009 2.06908 R11 2.06545 -0.00002 0.00000 0.00013 0.00013 2.06558 R12 2.06724 0.00013 0.00000 -0.00047 -0.00047 2.06677 R13 2.06663 -0.00017 0.00000 -0.00009 -0.00009 2.06655 A1 1.94698 0.00000 0.00000 0.00067 0.00067 1.94765 A2 1.93899 0.00069 0.00000 -0.00067 -0.00067 1.93832 A3 1.93946 -0.00068 0.00000 0.00187 0.00187 1.94133 A4 1.87956 -0.00023 0.00000 -0.00037 -0.00037 1.87919 A5 1.87961 0.00021 0.00000 -0.00143 -0.00143 1.87818 A6 1.87616 -0.00001 0.00000 -0.00019 -0.00019 1.87597 A7 1.98297 -0.00001 0.00000 0.00008 -0.00011 1.98286 A8 1.92669 -0.00195 0.00000 -0.02679 -0.02676 1.89993 A9 1.87767 0.00192 0.00000 0.02785 0.02787 1.90555 A10 1.90689 0.00109 0.00000 -0.00040 -0.00060 1.90629 A11 1.91955 -0.00104 0.00000 0.00021 0.00000 1.91955 A12 1.84488 -0.00002 0.00000 -0.00064 -0.00043 1.84445 A13 1.98305 -0.00001 0.00000 0.00052 0.00034 1.98339 A14 1.91953 -0.00104 0.00000 0.00065 0.00045 1.91998 A15 1.90687 0.00109 0.00000 0.00090 0.00070 1.90757 A16 1.87768 0.00192 0.00000 0.02591 0.02593 1.90361 A17 1.92671 -0.00196 0.00000 -0.02807 -0.02803 1.89867 A18 1.84481 -0.00002 0.00000 0.00040 0.00061 1.84542 A19 1.94703 -0.00000 0.00000 -0.00012 -0.00012 1.94690 A20 1.93907 0.00068 0.00000 -0.00154 -0.00154 1.93753 A21 1.93953 -0.00068 0.00000 0.00036 0.00036 1.93989 A22 1.87950 -0.00022 0.00000 0.00066 0.00066 1.88016 A23 1.87954 0.00022 0.00000 0.00000 0.00000 1.87954 A24 1.87608 0.00000 0.00000 0.00072 0.00072 1.87681 D1 -3.13894 -0.00009 0.00000 0.00917 0.00918 -3.12976 D2 -0.98992 -0.00015 0.00000 -0.01177 -0.01165 -1.00157 D3 1.01509 -0.00013 0.00000 -0.01101 -0.01113 1.00396 D4 -1.04156 0.00010 0.00000 0.00871 0.00871 -1.03285 D5 1.10746 0.00003 0.00000 -0.01224 -0.01212 1.09534 D6 3.11248 0.00005 0.00000 -0.01148 -0.01160 3.10087 D7 1.04648 0.00010 0.00000 0.00926 0.00926 1.05574 D8 -3.08769 0.00003 0.00000 -0.01168 -0.01156 -3.09925 D9 -1.08267 0.00006 0.00000 -0.01092 -0.01104 -1.09371 D10 2.13628 -0.00222 0.00000 0.00000 -0.00000 2.13628 D11 -2.04112 -0.00051 0.00000 0.03417 0.03415 -2.00697 D12 -0.02361 -0.00050 0.00000 0.03553 0.03555 0.01194 D13 -0.02355 -0.00050 0.00000 0.03516 0.03517 0.01162 D14 2.08224 0.00121 0.00000 0.06932 0.06932 2.15156 D15 -2.18344 0.00122 0.00000 0.07068 0.07072 -2.11272 D16 -2.04116 -0.00051 0.00000 0.03604 0.03602 -2.00514 D17 0.06462 0.00121 0.00000 0.07021 0.07018 0.13480 D18 2.08213 0.00122 0.00000 0.07157 0.07157 2.15370 D19 -3.13870 -0.00008 0.00000 0.00888 0.00887 -3.12983 D20 -1.04132 0.00010 0.00000 0.00859 0.00858 -1.03273 D21 1.04673 0.00010 0.00000 0.00871 0.00871 1.05544 D22 1.01531 -0.00013 0.00000 -0.01077 -0.01088 1.00442 D23 3.11270 0.00005 0.00000 -0.01106 -0.01117 3.10152 D24 -1.08244 0.00006 0.00000 -0.01093 -0.01105 -1.09349 D25 -0.98964 -0.00015 0.00000 -0.01103 -0.01091 -1.00055 D26 1.10775 0.00003 0.00000 -0.01132 -0.01120 1.09655 D27 -3.08739 0.00003 0.00000 -0.01119 -0.01107 -3.09846 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.060751 0.001800 NO RMS Displacement 0.017234 0.001200 NO Predicted change in Energy=-2.486088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483133 -0.575316 0.134927 2 6 0 0.214032 0.308016 1.171790 3 6 0 1.518195 -0.307935 1.734753 4 6 0 2.751706 0.575343 1.531651 5 1 0 3.653445 0.103486 1.930390 6 1 0 2.921484 0.773635 0.469571 7 1 0 2.632630 1.540392 2.032043 8 1 0 -1.391965 -0.104533 -0.248671 9 1 0 0.173163 -0.773686 -0.717372 10 1 0 -0.766223 -1.541001 0.563462 11 1 0 1.401997 -0.519589 2.801455 12 1 0 1.696051 -1.277117 1.257384 13 1 0 0.440690 1.277341 0.715863 14 1 0 -0.481775 0.520966 1.988589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530163 0.000000 3 C 2.576092 1.548278 0.000000 4 C 3.706621 2.576966 1.530679 0.000000 5 H 4.560234 3.528013 2.183308 1.093058 0.000000 6 H 3.677373 2.835526 2.177084 1.093690 1.766029 7 H 4.217019 2.847526 2.178683 1.093569 1.765531 8 H 1.093051 2.183377 3.527659 4.560898 5.499795 9 H 1.093841 2.177310 2.835304 3.677888 4.460094 10 H 1.093768 2.179410 2.847972 4.218072 4.909817 11 H 3.266066 2.179907 1.093687 2.152439 2.493190 12 H 2.549760 2.171716 1.094910 2.149706 2.488050 13 H 2.150180 1.094913 2.170772 2.549335 3.629712 14 H 2.153578 1.093917 2.179768 3.266061 4.156648 6 7 8 9 10 6 H 0.000000 7 H 1.764277 0.000000 8 H 4.460145 4.909665 0.000000 9 H 3.369911 4.354678 1.765523 0.000000 10 H 4.354944 4.817045 1.764810 1.764017 0.000000 11 H 3.069031 2.519916 4.157134 3.735871 3.279187 12 H 2.515535 3.068491 3.630289 2.544069 2.571761 13 H 2.543367 2.570239 2.489684 2.516434 3.069677 14 H 3.735429 3.277292 2.495000 3.070389 2.522618 11 12 13 14 11 H 0.000000 12 H 1.744841 0.000000 13 H 2.915950 2.897314 0.000000 14 H 2.300457 2.917308 1.744384 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.4484333 3.7227788 3.7058956 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5627235209 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.38D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002275 -0.001726 0.005062 Rot= 1.000000 0.000132 -0.000007 -0.000312 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503928801 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489810 -0.000295210 0.000146754 2 6 0.000421879 0.000279146 -0.000201058 3 6 0.000263553 -0.000161250 -0.000412557 4 6 -0.000196702 0.000069964 0.000438363 5 1 -0.000044989 0.000031654 -0.000006382 6 1 0.000053429 0.000063671 -0.000053392 7 1 0.000044029 0.000076851 -0.000027695 8 1 0.000026460 0.000067538 0.000051521 9 1 0.000039385 0.000008360 0.000045877 10 1 0.000108844 0.000055324 0.000046049 11 1 -0.000139996 -0.000160589 0.000072248 12 1 -0.000080886 -0.000004567 0.000000314 13 1 -0.000034937 -0.000028646 -0.000087410 14 1 0.000029742 -0.000002248 -0.000012630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489810 RMS 0.000173504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410075 RMS 0.000102822 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.49D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 9.3113D-01 5.1777D-01 Trust test= 9.98D-01 RLast= 1.73D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00283 0.01245 0.03652 0.04039 Eigenvalues --- 0.04591 0.04856 0.05097 0.05501 0.05576 Eigenvalues --- 0.07148 0.08646 0.10102 0.12203 0.12679 Eigenvalues --- 0.14502 0.15028 0.15162 0.16053 0.17145 Eigenvalues --- 0.20648 0.22435 0.27338 0.29535 0.30932 Eigenvalues --- 0.32965 0.33659 0.33727 0.34023 0.34069 Eigenvalues --- 0.34222 0.34310 0.34506 0.34918 0.35137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62881179D-06 EMin= 2.54398390D-03 Quartic linear search produced a step of 0.02764. Iteration 1 RMS(Cart)= 0.00138742 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89159 0.00004 -0.00002 0.00027 0.00025 2.89184 R2 2.06557 -0.00001 0.00000 -0.00006 -0.00006 2.06551 R3 2.06706 -0.00001 -0.00000 -0.00009 -0.00010 2.06696 R4 2.06692 -0.00006 0.00001 -0.00016 -0.00016 2.06677 R5 2.92582 -0.00005 -0.00000 -0.00009 -0.00009 2.92573 R6 2.06909 0.00000 0.00000 0.00008 0.00008 2.06917 R7 2.06720 -0.00003 0.00000 -0.00011 -0.00011 2.06709 R8 2.89256 -0.00002 0.00001 -0.00028 -0.00027 2.89229 R9 2.06677 0.00012 -0.00001 0.00028 0.00027 2.06704 R10 2.06908 -0.00001 0.00000 0.00008 0.00008 2.06916 R11 2.06558 -0.00005 0.00000 -0.00013 -0.00013 2.06545 R12 2.06677 0.00007 -0.00001 0.00016 0.00015 2.06692 R13 2.06655 0.00005 -0.00000 0.00016 0.00016 2.06670 A1 1.94765 -0.00008 0.00002 -0.00052 -0.00051 1.94714 A2 1.93832 -0.00004 -0.00002 -0.00038 -0.00040 1.93792 A3 1.94133 -0.00011 0.00005 -0.00071 -0.00066 1.94067 A4 1.87919 0.00008 -0.00001 0.00071 0.00070 1.87990 A5 1.87818 0.00012 -0.00004 0.00084 0.00080 1.87898 A6 1.87597 0.00005 -0.00001 0.00016 0.00016 1.87612 A7 1.98286 0.00013 -0.00000 0.00069 0.00068 1.98354 A8 1.89993 0.00007 -0.00074 -0.00039 -0.00113 1.89879 A9 1.90555 -0.00020 0.00077 -0.00054 0.00023 1.90578 A10 1.90629 0.00002 -0.00002 0.00031 0.00028 1.90657 A11 1.91955 -0.00006 0.00000 -0.00019 -0.00019 1.91936 A12 1.84445 0.00003 -0.00001 0.00008 0.00007 1.84453 A13 1.98339 -0.00002 0.00001 0.00014 0.00014 1.98353 A14 1.91998 -0.00006 0.00001 -0.00043 -0.00043 1.91955 A15 1.90757 -0.00005 0.00002 -0.00091 -0.00090 1.90667 A16 1.90361 -0.00005 0.00072 0.00123 0.00195 1.90556 A17 1.89867 0.00022 -0.00077 0.00070 -0.00007 1.89860 A18 1.84542 -0.00004 0.00002 -0.00078 -0.00076 1.84466 A19 1.94690 -0.00003 -0.00000 -0.00004 -0.00004 1.94686 A20 1.93753 0.00008 -0.00004 0.00028 0.00023 1.93777 A21 1.93989 0.00008 0.00001 0.00060 0.00061 1.94050 A22 1.88016 -0.00003 0.00002 -0.00008 -0.00006 1.88010 A23 1.87954 -0.00003 0.00000 -0.00030 -0.00030 1.87924 A24 1.87681 -0.00009 0.00002 -0.00051 -0.00049 1.87632 D1 -3.12976 -0.00010 0.00025 -0.00240 -0.00215 -3.13191 D2 -1.00157 0.00006 -0.00032 -0.00183 -0.00215 -1.00372 D3 1.00396 0.00003 -0.00031 -0.00224 -0.00255 1.00141 D4 -1.03285 -0.00009 0.00024 -0.00211 -0.00187 -1.03472 D5 1.09534 0.00007 -0.00034 -0.00154 -0.00187 1.09347 D6 3.10087 0.00004 -0.00032 -0.00195 -0.00227 3.09860 D7 1.05574 -0.00012 0.00026 -0.00263 -0.00237 1.05337 D8 -3.09925 0.00004 -0.00032 -0.00206 -0.00237 -3.10162 D9 -1.09371 0.00001 -0.00031 -0.00247 -0.00278 -1.09649 D10 2.13628 0.00041 -0.00000 0.00000 0.00000 2.13628 D11 -2.00697 0.00028 0.00094 0.00137 0.00232 -2.00465 D12 0.01194 0.00018 0.00098 -0.00033 0.00065 0.01259 D13 0.01162 0.00022 0.00097 -0.00018 0.00079 0.01241 D14 2.15156 0.00009 0.00192 0.00119 0.00311 2.15467 D15 -2.11272 -0.00002 0.00195 -0.00052 0.00144 -2.11128 D16 -2.00514 0.00020 0.00100 -0.00035 0.00065 -2.00449 D17 0.13480 0.00007 0.00194 0.00102 0.00296 0.13776 D18 2.15370 -0.00003 0.00198 -0.00068 0.00130 2.15500 D19 -3.12983 -0.00008 0.00025 -0.00197 -0.00173 -3.13156 D20 -1.03273 -0.00008 0.00024 -0.00191 -0.00167 -1.03441 D21 1.05544 -0.00008 0.00024 -0.00197 -0.00173 1.05371 D22 1.00442 0.00005 -0.00030 -0.00243 -0.00273 1.00169 D23 3.10152 0.00005 -0.00031 -0.00237 -0.00268 3.09884 D24 -1.09349 0.00005 -0.00031 -0.00243 -0.00274 -1.09623 D25 -1.00055 0.00000 -0.00030 -0.00254 -0.00283 -1.00338 D26 1.09655 0.00001 -0.00031 -0.00248 -0.00278 1.09377 D27 -3.09846 0.00001 -0.00031 -0.00254 -0.00284 -3.10130 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003913 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-9.971885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483494 -0.575264 0.134827 2 6 0 0.214249 0.307801 1.171722 3 6 0 1.518386 -0.307808 1.734984 4 6 0 2.751813 0.575339 1.531902 5 1 0 3.653113 0.104340 1.932461 6 1 0 2.922979 0.772128 0.469686 7 1 0 2.632519 1.541441 2.030391 8 1 0 -1.393270 -0.104642 -0.246637 9 1 0 0.172185 -0.771999 -0.718261 10 1 0 -0.764420 -1.541526 0.563275 11 1 0 1.400838 -0.521232 2.801333 12 1 0 1.695959 -1.276720 1.256867 13 1 0 0.440679 1.276738 0.714748 14 1 0 -0.481243 0.521406 1.988537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530294 0.000000 3 C 2.576734 1.548229 0.000000 4 C 3.707144 2.576924 1.530534 0.000000 5 H 4.561235 3.527876 2.183100 1.092991 0.000000 6 H 3.678540 2.836490 2.177183 1.093768 1.765997 7 H 4.217006 2.847316 2.179055 1.093652 1.765350 8 H 1.093020 2.183109 3.527866 4.561501 5.500738 9 H 1.093791 2.177101 2.836571 3.678727 4.462191 10 H 1.093686 2.178993 2.847132 4.217019 4.908986 11 H 3.265560 2.179661 1.093832 2.153847 2.493798 12 H 2.549711 2.171042 1.094952 2.149557 2.488817 13 H 2.149492 1.094958 2.170972 2.549714 3.630024 14 H 2.153818 1.093857 2.179542 3.265590 4.155718 6 7 8 9 10 6 H 0.000000 7 H 1.764089 0.000000 8 H 4.462270 4.909320 0.000000 9 H 3.370817 4.354346 1.765912 0.000000 10 H 4.354155 4.816255 1.765233 1.764011 0.000000 11 H 3.070224 2.523095 4.155804 3.736310 3.276926 12 H 2.514560 3.068797 3.630100 2.545144 2.569952 13 H 2.544897 2.570048 2.489145 2.514543 3.068847 14 H 3.736108 3.276849 2.493939 3.070280 2.523342 11 12 13 14 11 H 0.000000 12 H 1.744488 0.000000 13 H 2.916923 2.896510 0.000000 14 H 2.299991 2.916986 1.744421 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.4524707 3.7221031 3.7052610 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5600805910 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.38D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000073 0.000010 0.000060 Rot= 1.000000 -0.000001 0.000007 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503929891 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353839 -0.000274482 0.000359651 2 6 0.000388124 0.000441639 -0.000327976 3 6 0.000072992 -0.000370685 -0.000544030 4 6 -0.000145535 0.000178783 0.000518068 5 1 -0.000000160 0.000002968 -0.000007149 6 1 0.000008677 0.000015745 -0.000014288 7 1 0.000004078 0.000016991 -0.000012480 8 1 0.000022365 0.000014315 0.000011785 9 1 0.000012736 -0.000003464 0.000001514 10 1 0.000021378 0.000001114 0.000001852 11 1 -0.000006862 -0.000014477 0.000013949 12 1 -0.000013163 -0.000001017 0.000003875 13 1 0.000002671 -0.000010937 -0.000000476 14 1 -0.000013463 0.000003505 -0.000004297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544030 RMS 0.000191914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491192 RMS 0.000105507 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 35 out of 101 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= -1.09D-06 DEPred=-9.97D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 9.3113D-01 3.5637D-02 Trust test= 1.09D+00 RLast= 1.19D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00283 0.01232 0.03670 0.04001 Eigenvalues --- 0.04591 0.04800 0.05102 0.05510 0.05579 Eigenvalues --- 0.07190 0.08323 0.10266 0.12232 0.12622 Eigenvalues --- 0.14172 0.14584 0.15226 0.15924 0.17162 Eigenvalues --- 0.20636 0.22698 0.27338 0.29574 0.30975 Eigenvalues --- 0.32873 0.33631 0.33696 0.34039 0.34094 Eigenvalues --- 0.34226 0.34309 0.34388 0.34917 0.35136 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.87577839D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08030 -0.08030 Iteration 1 RMS(Cart)= 0.00010229 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89184 0.00003 0.00002 0.00013 0.00015 2.89199 R2 2.06551 -0.00002 -0.00000 -0.00005 -0.00006 2.06545 R3 2.06696 0.00001 -0.00001 0.00002 0.00002 2.06698 R4 2.06677 -0.00001 -0.00001 -0.00001 -0.00003 2.06674 R5 2.92573 -0.00001 -0.00001 -0.00004 -0.00005 2.92568 R6 2.06917 -0.00001 0.00001 -0.00002 -0.00002 2.06916 R7 2.06709 0.00001 -0.00001 0.00002 0.00001 2.06710 R8 2.89229 -0.00005 -0.00002 -0.00019 -0.00021 2.89208 R9 2.06704 0.00002 0.00002 0.00003 0.00006 2.06710 R10 2.06916 -0.00000 0.00001 0.00000 0.00001 2.06917 R11 2.06545 -0.00000 -0.00001 -0.00000 -0.00001 2.06544 R12 2.06692 0.00002 0.00001 0.00005 0.00006 2.06698 R13 2.06670 0.00001 0.00001 0.00002 0.00003 2.06673 A1 1.94714 -0.00003 -0.00004 -0.00014 -0.00018 1.94697 A2 1.93792 -0.00001 -0.00003 -0.00006 -0.00009 1.93783 A3 1.94067 -0.00001 -0.00005 0.00000 -0.00005 1.94062 A4 1.87990 0.00002 0.00006 0.00005 0.00010 1.88000 A5 1.87898 0.00002 0.00006 0.00020 0.00026 1.87924 A6 1.87612 0.00000 0.00001 -0.00004 -0.00003 1.87610 A7 1.98354 -0.00000 0.00005 -0.00003 0.00003 1.98357 A8 1.89879 0.00020 -0.00009 -0.00000 -0.00009 1.89870 A9 1.90578 -0.00020 0.00002 -0.00006 -0.00005 1.90573 A10 1.90657 -0.00001 0.00002 -0.00007 -0.00004 1.90653 A11 1.91936 0.00002 -0.00002 0.00016 0.00015 1.91951 A12 1.84453 0.00000 0.00001 -0.00000 0.00000 1.84453 A13 1.98353 0.00000 0.00001 0.00006 0.00007 1.98360 A14 1.91955 0.00000 -0.00003 0.00001 -0.00002 1.91953 A15 1.90667 -0.00002 -0.00007 -0.00005 -0.00013 1.90655 A16 1.90556 -0.00019 0.00016 -0.00001 0.00015 1.90570 A17 1.89860 0.00020 -0.00001 0.00006 0.00005 1.89866 A18 1.84466 -0.00000 -0.00006 -0.00008 -0.00014 1.84453 A19 1.94686 0.00000 -0.00000 0.00006 0.00006 1.94692 A20 1.93777 0.00001 0.00002 0.00003 0.00005 1.93782 A21 1.94050 0.00001 0.00005 0.00007 0.00012 1.94062 A22 1.88010 -0.00001 -0.00001 -0.00006 -0.00007 1.88003 A23 1.87924 -0.00000 -0.00002 0.00004 0.00002 1.87926 A24 1.87632 -0.00002 -0.00004 -0.00016 -0.00020 1.87612 D1 -3.13191 -0.00008 -0.00017 0.00023 0.00006 -3.13186 D2 -1.00372 0.00005 -0.00017 0.00013 -0.00005 -1.00377 D3 1.00141 0.00005 -0.00021 0.00009 -0.00012 1.00129 D4 -1.03472 -0.00009 -0.00015 0.00016 0.00001 -1.03471 D5 1.09347 0.00005 -0.00015 0.00005 -0.00010 1.09338 D6 3.09860 0.00004 -0.00018 0.00001 -0.00017 3.09843 D7 1.05337 -0.00009 -0.00019 0.00007 -0.00012 1.05325 D8 -3.10162 0.00004 -0.00019 -0.00003 -0.00022 -3.10185 D9 -1.09649 0.00004 -0.00022 -0.00007 -0.00030 -1.09679 D10 2.13628 0.00049 0.00000 0.00000 0.00000 2.13628 D11 -2.00465 0.00025 0.00019 0.00004 0.00023 -2.00442 D12 0.01259 0.00024 0.00005 -0.00008 -0.00002 0.01256 D13 0.01241 0.00024 0.00006 0.00007 0.00013 0.01254 D14 2.15467 0.00000 0.00025 0.00011 0.00036 2.15502 D15 -2.11128 -0.00001 0.00012 -0.00001 0.00011 -2.11118 D16 -2.00449 0.00024 0.00005 0.00002 0.00007 -2.00442 D17 0.13776 -0.00000 0.00024 0.00006 0.00030 0.13806 D18 2.15500 -0.00001 0.00010 -0.00006 0.00005 2.15505 D19 -3.13156 -0.00009 -0.00014 0.00005 -0.00008 -3.13164 D20 -1.03441 -0.00009 -0.00013 0.00004 -0.00009 -1.03450 D21 1.05371 -0.00009 -0.00014 -0.00009 -0.00023 1.05348 D22 1.00169 0.00005 -0.00022 0.00000 -0.00022 1.00148 D23 3.09884 0.00005 -0.00022 -0.00001 -0.00022 3.09862 D24 -1.09623 0.00004 -0.00022 -0.00014 -0.00036 -1.09659 D25 -1.00338 0.00005 -0.00023 0.00007 -0.00016 -1.00354 D26 1.09377 0.00004 -0.00022 0.00005 -0.00017 1.09360 D27 -3.10130 0.00004 -0.00023 -0.00008 -0.00031 -3.10161 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.085141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0938 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.563 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0349 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1925 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7103 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6575 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6487 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.7928 -DE/DX = 0.0002 ! ! A9 A(1,2,14) 109.193 -DE/DX = -0.0002 ! ! A10 A(3,2,13) 109.2385 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9715 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6835 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6481 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.9823 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2443 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1803 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 108.7819 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 105.6915 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.547 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0259 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1825 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7217 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6724 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.505 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.4455 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) -57.5091 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 57.3764 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.2851 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 62.6513 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 177.5368 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.3538 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -177.7098 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.8243 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 122.3998 -DE/DX = 0.0005 ! ! D11 D(1,2,3,11) -114.8579 -DE/DX = 0.0002 ! ! D12 D(1,2,3,12) 0.7212 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) 0.711 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) 123.4533 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -120.9676 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -114.8491 -DE/DX = 0.0002 ! ! D17 D(14,2,3,11) 7.8932 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 123.4723 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.4251 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -59.2672 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 60.3729 -DE/DX = -0.0001 ! ! D22 D(11,3,4,5) 57.3927 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 177.5506 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -62.8093 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.4895 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.6683 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -177.6915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00923105 RMS(Int)= 0.00636872 Iteration 2 RMS(Cart)= 0.00005884 RMS(Int)= 0.00636863 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636863 Iteration 1 RMS(Cart)= 0.00605630 RMS(Int)= 0.00418703 Iteration 2 RMS(Cart)= 0.00397650 RMS(Int)= 0.00463457 Iteration 3 RMS(Cart)= 0.00261212 RMS(Int)= 0.00532704 Iteration 4 RMS(Cart)= 0.00171640 RMS(Int)= 0.00589681 Iteration 5 RMS(Cart)= 0.00112807 RMS(Int)= 0.00630721 Iteration 6 RMS(Cart)= 0.00074150 RMS(Int)= 0.00658949 Iteration 7 RMS(Cart)= 0.00048745 RMS(Int)= 0.00677976 Iteration 8 RMS(Cart)= 0.00032046 RMS(Int)= 0.00690671 Iteration 9 RMS(Cart)= 0.00021068 RMS(Int)= 0.00699093 Iteration 10 RMS(Cart)= 0.00013852 RMS(Int)= 0.00704661 Iteration 11 RMS(Cart)= 0.00009107 RMS(Int)= 0.00708336 Iteration 12 RMS(Cart)= 0.00005988 RMS(Int)= 0.00710757 Iteration 13 RMS(Cart)= 0.00003937 RMS(Int)= 0.00712352 Iteration 14 RMS(Cart)= 0.00002588 RMS(Int)= 0.00713401 Iteration 15 RMS(Cart)= 0.00001702 RMS(Int)= 0.00714092 Iteration 16 RMS(Cart)= 0.00001119 RMS(Int)= 0.00714546 Iteration 17 RMS(Cart)= 0.00000736 RMS(Int)= 0.00714845 Iteration 18 RMS(Cart)= 0.00000484 RMS(Int)= 0.00715041 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00715170 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00715255 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715311 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499315 -0.582627 0.141453 2 6 0 0.226676 0.312581 1.148303 3 6 0 1.526989 -0.312551 1.709855 4 6 0 2.757766 0.582626 1.547970 5 1 0 3.654553 0.109934 1.956574 6 1 0 2.947962 0.801464 0.493261 7 1 0 2.622167 1.538033 2.062730 8 1 0 -1.411752 -0.110086 -0.231103 9 1 0 0.137964 -0.801349 -0.720239 10 1 0 -0.780863 -1.538105 0.593083 11 1 0 1.409082 -0.528198 2.775748 12 1 0 1.697571 -1.281318 1.228891 13 1 0 0.459864 1.281328 0.694348 14 1 0 -0.468370 0.528268 1.964962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530428 0.000000 3 C 2.576574 1.548208 0.000000 4 C 3.734258 2.576640 1.530477 0.000000 5 H 4.585731 3.527706 2.183092 1.092988 0.000000 6 H 3.731380 2.841388 2.177222 1.093835 1.766004 7 H 4.234638 2.841881 2.179128 1.093694 1.765377 8 H 1.092994 2.183084 3.527678 4.585829 5.522842 9 H 1.093836 2.177191 2.841421 3.731423 4.512445 10 H 1.093698 2.179092 2.841715 4.234525 4.924231 11 H 3.253376 2.180269 1.093862 2.135490 2.473944 12 H 2.548921 2.170379 1.094959 2.167974 2.508961 13 H 2.167959 1.094953 2.170360 2.548962 3.629245 14 H 2.135470 1.093865 2.180255 3.253427 4.144100 6 7 8 9 10 6 H 0.000000 7 H 1.764060 0.000000 8 H 4.512509 4.924477 0.000000 9 H 3.455094 4.403281 1.765990 0.000000 10 H 4.403144 4.816959 1.765373 1.764049 0.000000 11 H 3.057106 2.499856 4.144042 3.729917 3.252660 12 H 2.538230 3.082030 3.629223 2.542018 2.571541 13 H 2.541916 2.571755 2.509071 2.538152 3.082021 14 H 3.729861 3.252784 2.473898 3.057095 2.499921 11 12 13 14 11 H 0.000000 12 H 1.744472 0.000000 13 H 2.916784 2.895653 0.000000 14 H 2.301809 2.916797 1.744470 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8996141 3.7042888 3.6615572 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4871213288 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.95D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003100 -0.000613 -0.007183 Rot= 1.000000 0.000046 -0.000000 -0.000107 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503817153 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223828 0.000958669 -0.001719119 2 6 -0.001544530 -0.001198559 0.002276183 3 6 -0.000585076 0.001207997 0.002681166 4 6 0.000391802 -0.000974793 -0.002064512 5 1 -0.000019105 0.000010076 -0.000003568 6 1 0.000336328 0.000252532 -0.000037294 7 1 -0.000330324 -0.000252933 0.000041171 8 1 0.000018655 -0.000008842 0.000014422 9 1 -0.000201333 -0.000249578 -0.000266361 10 1 0.000196612 0.000255209 0.000269909 11 1 -0.001602598 -0.001314131 -0.000060781 12 1 0.001746037 0.000988218 -0.000581600 13 1 -0.000773574 -0.000988725 -0.001672955 14 1 0.001143278 0.001314859 0.001123337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681166 RMS 0.001055271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741680 RMS 0.000667601 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00283 0.01231 0.03675 0.04007 Eigenvalues --- 0.04599 0.04797 0.05102 0.05509 0.05579 Eigenvalues --- 0.07184 0.08319 0.10263 0.12261 0.12651 Eigenvalues --- 0.14152 0.14593 0.15233 0.15917 0.17166 Eigenvalues --- 0.20615 0.22772 0.27337 0.29581 0.30981 Eigenvalues --- 0.32874 0.33630 0.33696 0.34038 0.34095 Eigenvalues --- 0.34227 0.34311 0.34388 0.34917 0.35143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77341904D-04 EMin= 2.54198723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01698587 RMS(Int)= 0.00029672 Iteration 2 RMS(Cart)= 0.00028635 RMS(Int)= 0.00008742 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008742 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89209 -0.00003 0.00000 0.00050 0.00050 2.89259 R2 2.06546 -0.00002 0.00000 -0.00038 -0.00038 2.06507 R3 2.06705 0.00014 0.00000 -0.00003 -0.00003 2.06702 R4 2.06679 -0.00016 0.00000 0.00002 0.00002 2.06681 R5 2.92569 -0.00003 0.00000 -0.00077 -0.00077 2.92492 R6 2.06916 -0.00035 0.00000 -0.00000 -0.00000 2.06916 R7 2.06711 0.00037 0.00000 0.00019 0.00019 2.06730 R8 2.89218 -0.00004 0.00000 -0.00160 -0.00160 2.89059 R9 2.06710 0.00037 0.00000 0.00023 0.00023 2.06733 R10 2.06917 -0.00035 0.00000 0.00016 0.00016 2.06933 R11 2.06545 -0.00002 0.00000 -0.00004 -0.00004 2.06541 R12 2.06705 0.00015 0.00000 0.00010 0.00010 2.06715 R13 2.06678 -0.00016 0.00000 0.00020 0.00020 2.06698 A1 1.94697 -0.00001 0.00000 -0.00096 -0.00096 1.94601 A2 1.93784 0.00069 0.00000 -0.00135 -0.00135 1.93649 A3 1.94063 -0.00068 0.00000 0.00101 0.00101 1.94165 A4 1.88000 -0.00022 0.00000 0.00067 0.00067 1.88067 A5 1.87921 0.00023 0.00000 0.00104 0.00104 1.88026 A6 1.87611 -0.00000 0.00000 -0.00034 -0.00034 1.87577 A7 1.98324 -0.00006 0.00000 0.00026 0.00008 1.98332 A8 1.92388 -0.00174 0.00000 -0.02697 -0.02695 1.89693 A9 1.88083 0.00174 0.00000 0.02672 0.02673 1.90756 A10 1.90577 0.00108 0.00000 -0.00042 -0.00062 1.90516 A11 1.92036 -0.00103 0.00000 0.00092 0.00071 1.92107 A12 1.84460 -0.00002 0.00000 -0.00031 -0.00010 1.84450 A13 1.98327 -0.00006 0.00000 0.00086 0.00068 1.98396 A14 1.92038 -0.00103 0.00000 -0.00010 -0.00030 1.92008 A15 1.90579 0.00108 0.00000 -0.00025 -0.00043 1.90536 A16 1.88080 0.00174 0.00000 0.02695 0.02697 1.90777 A17 1.92383 -0.00173 0.00000 -0.02660 -0.02657 1.89727 A18 1.84460 -0.00002 0.00000 -0.00076 -0.00056 1.84404 A19 1.94693 -0.00000 0.00000 0.00039 0.00039 1.94731 A20 1.93782 0.00069 0.00000 -0.00083 -0.00083 1.93699 A21 1.94063 -0.00068 0.00000 0.00133 0.00133 1.94196 A22 1.88003 -0.00023 0.00000 0.00003 0.00003 1.88005 A23 1.87923 0.00022 0.00000 0.00008 0.00008 1.87931 A24 1.87613 -0.00001 0.00000 -0.00105 -0.00105 1.87508 D1 3.13968 -0.00017 0.00000 0.00945 0.00945 -3.13406 D2 -0.99790 -0.00011 0.00000 -0.01141 -0.01129 -1.00918 D3 1.00707 -0.00008 0.00000 -0.01109 -0.01121 0.99586 D4 -1.04636 0.00001 0.00000 0.00874 0.00874 -1.03762 D5 1.09924 0.00007 0.00000 -0.01211 -0.01199 1.08725 D6 3.10421 0.00010 0.00000 -0.01179 -0.01191 3.09229 D7 1.04163 0.00001 0.00000 0.00808 0.00808 1.04971 D8 -3.09595 0.00007 0.00000 -0.01277 -0.01265 -3.10860 D9 -1.09098 0.00011 0.00000 -0.01245 -0.01257 -1.10356 D10 2.19911 -0.00172 0.00000 0.00000 0.00000 2.19911 D11 -1.97350 -0.00027 0.00000 0.03528 0.03527 -1.93823 D12 0.04362 -0.00025 0.00000 0.03417 0.03418 0.07781 D13 0.04360 -0.00025 0.00000 0.03521 0.03522 0.07882 D14 2.15418 0.00121 0.00000 0.07049 0.07049 2.22467 D15 -2.11189 0.00123 0.00000 0.06938 0.06941 -2.04249 D16 -1.97349 -0.00027 0.00000 0.03531 0.03529 -1.93820 D17 0.13708 0.00119 0.00000 0.07059 0.07056 0.20764 D18 2.15420 0.00121 0.00000 0.06947 0.06948 2.22368 D19 3.13989 -0.00017 0.00000 0.00828 0.00829 -3.13500 D20 -1.04615 0.00001 0.00000 0.00801 0.00802 -1.03813 D21 1.04185 0.00001 0.00000 0.00701 0.00702 1.04887 D22 1.00725 -0.00008 0.00000 -0.01153 -0.01165 0.99561 D23 3.10439 0.00011 0.00000 -0.01180 -0.01192 3.09247 D24 -1.09079 0.00011 0.00000 -0.01280 -0.01292 -1.10371 D25 -0.99767 -0.00011 0.00000 -0.01163 -0.01152 -1.00919 D26 1.09947 0.00007 0.00000 -0.01190 -0.01179 1.08768 D27 -3.09571 0.00007 0.00000 -0.01290 -0.01279 -3.10850 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.059529 0.001800 NO RMS Displacement 0.017000 0.001200 NO Predicted change in Energy=-2.456936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500631 -0.585257 0.146438 2 6 0 0.224383 0.311534 1.152989 3 6 0 1.525485 -0.311164 1.714295 4 6 0 2.754706 0.584696 1.552356 5 1 0 3.653704 0.109838 1.953470 6 1 0 2.939254 0.809640 0.497872 7 1 0 2.622289 1.537775 2.072454 8 1 0 -1.408516 -0.109506 -0.232503 9 1 0 0.140948 -0.809683 -0.710563 10 1 0 -0.788255 -1.538117 0.599795 11 1 0 1.395755 -0.559598 2.771768 12 1 0 1.715812 -1.263419 1.208222 13 1 0 0.462174 1.263491 0.667035 14 1 0 -0.456813 0.559770 1.972205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530694 0.000000 3 C 2.576518 1.547800 0.000000 4 C 3.733981 2.576169 1.529632 0.000000 5 H 4.583342 3.527279 2.182605 1.092968 0.000000 6 H 3.728546 2.836867 2.175921 1.093890 1.766049 7 H 4.239036 2.845880 2.179411 1.093798 1.765496 8 H 1.092790 2.182481 3.526904 4.582582 5.518393 9 H 1.093819 2.176447 2.836442 3.727846 4.503560 10 H 1.093711 2.180062 2.846211 4.238665 4.927392 11 H 3.238719 2.179778 1.093983 2.154790 2.493209 12 H 2.549492 2.169767 1.095045 2.147850 2.489308 13 H 2.148461 1.094951 2.169544 2.549561 3.629283 14 H 2.155559 1.093967 2.180493 3.238943 4.135111 6 7 8 9 10 6 H 0.000000 7 H 1.763506 0.000000 8 H 4.503485 4.926839 0.000000 9 H 3.451528 4.405996 1.766246 0.000000 10 H 4.406436 4.823033 1.765892 1.763824 0.000000 11 H 3.070473 2.528319 4.134267 3.709949 3.231852 12 H 2.509777 3.068433 3.628860 2.523452 2.591523 13 H 2.523989 2.591627 2.488729 2.509784 3.068730 14 H 3.710710 3.232246 2.492871 3.070825 2.528733 11 12 13 14 11 H 0.000000 12 H 1.744270 0.000000 13 H 2.936857 2.872240 0.000000 14 H 2.307444 2.937344 1.744486 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8973702 3.7065292 3.6637485 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5110118948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002306 -0.001712 0.005172 Rot= 1.000000 0.000125 -0.000008 -0.000294 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504064223 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210989 -0.000256286 0.000804113 2 6 0.000585866 0.000545706 -0.000752720 3 6 -0.000259153 -0.000914586 -0.000698149 4 6 0.000064350 0.000696366 0.000644056 5 1 -0.000014272 0.000006944 0.000041546 6 1 -0.000006831 -0.000055479 0.000055302 7 1 0.000001527 -0.000049184 0.000053895 8 1 -0.000134089 -0.000066734 -0.000044786 9 1 -0.000053557 0.000032976 0.000022368 10 1 -0.000069370 0.000025130 0.000015847 11 1 -0.000062431 -0.000029401 -0.000037860 12 1 0.000050170 0.000032966 -0.000056283 13 1 -0.000019753 0.000019286 -0.000089760 14 1 0.000128532 0.000012296 0.000042430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914586 RMS 0.000321739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876751 RMS 0.000197053 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.46D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 9.3113D-01 5.1552D-01 Trust test= 1.01D+00 RLast= 1.72D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00282 0.01251 0.03668 0.03999 Eigenvalues --- 0.04592 0.04803 0.05097 0.05502 0.05586 Eigenvalues --- 0.07180 0.08323 0.10122 0.12226 0.12618 Eigenvalues --- 0.14189 0.14583 0.15146 0.15919 0.17160 Eigenvalues --- 0.20641 0.22693 0.27340 0.29565 0.30986 Eigenvalues --- 0.32910 0.33631 0.33699 0.34042 0.34099 Eigenvalues --- 0.34230 0.34308 0.34388 0.34917 0.35137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33465881D-06 EMin= 2.54307309D-03 Quartic linear search produced a step of 0.03559. Iteration 1 RMS(Cart)= 0.00101760 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89259 -0.00015 0.00002 -0.00064 -0.00062 2.89197 R2 2.06507 0.00010 -0.00001 0.00031 0.00030 2.06537 R3 2.06702 -0.00006 -0.00000 -0.00017 -0.00017 2.06685 R4 2.06681 0.00000 0.00000 0.00007 0.00007 2.06689 R5 2.92492 -0.00006 -0.00003 -0.00023 -0.00026 2.92466 R6 2.06916 0.00005 -0.00000 0.00016 0.00016 2.06932 R7 2.06730 -0.00005 0.00001 -0.00014 -0.00014 2.06716 R8 2.89059 0.00030 -0.00006 0.00115 0.00110 2.89168 R9 2.06733 -0.00002 0.00001 -0.00015 -0.00014 2.06719 R10 2.06933 0.00001 0.00001 0.00002 0.00002 2.06936 R11 2.06541 0.00000 -0.00000 0.00002 0.00001 2.06542 R12 2.06715 -0.00007 0.00000 -0.00024 -0.00024 2.06691 R13 2.06698 -0.00002 0.00001 -0.00005 -0.00004 2.06694 A1 1.94601 0.00013 -0.00003 0.00086 0.00083 1.94684 A2 1.93649 0.00001 -0.00005 0.00010 0.00005 1.93654 A3 1.94165 -0.00002 0.00004 0.00001 0.00004 1.94169 A4 1.88067 -0.00005 0.00002 -0.00019 -0.00017 1.88050 A5 1.88026 -0.00010 0.00004 -0.00114 -0.00110 1.87916 A6 1.87577 0.00002 -0.00001 0.00030 0.00029 1.87605 A7 1.98332 0.00007 0.00000 0.00026 0.00026 1.98358 A8 1.89693 0.00028 -0.00096 0.00005 -0.00090 1.89603 A9 1.90756 -0.00029 0.00095 0.00028 0.00123 1.90879 A10 1.90516 0.00003 -0.00002 0.00018 0.00015 1.90531 A11 1.92107 -0.00011 0.00003 -0.00087 -0.00085 1.92023 A12 1.84450 0.00002 -0.00000 0.00008 0.00009 1.84459 A13 1.98396 -0.00004 0.00002 -0.00026 -0.00024 1.98372 A14 1.92008 -0.00002 -0.00001 0.00012 0.00010 1.92018 A15 1.90536 0.00002 -0.00002 -0.00008 -0.00010 1.90526 A16 1.90777 -0.00029 0.00096 0.00002 0.00098 1.90875 A17 1.89727 0.00033 -0.00095 -0.00017 -0.00112 1.89615 A18 1.84404 0.00000 -0.00002 0.00040 0.00039 1.84443 A19 1.94731 -0.00002 0.00001 -0.00030 -0.00029 1.94703 A20 1.93699 -0.00001 -0.00003 -0.00015 -0.00018 1.93681 A21 1.94196 -0.00004 0.00005 -0.00019 -0.00015 1.94181 A22 1.88005 0.00002 0.00000 0.00024 0.00024 1.88030 A23 1.87931 -0.00001 0.00000 -0.00032 -0.00032 1.87899 A24 1.87508 0.00005 -0.00004 0.00078 0.00074 1.87582 D1 -3.13406 -0.00023 0.00034 -0.00276 -0.00243 -3.13648 D2 -1.00918 0.00006 -0.00040 -0.00231 -0.00271 -1.01189 D3 0.99586 0.00008 -0.00040 -0.00203 -0.00244 0.99342 D4 -1.03762 -0.00021 0.00031 -0.00236 -0.00205 -1.03967 D5 1.08725 0.00009 -0.00043 -0.00191 -0.00233 1.08492 D6 3.09229 0.00011 -0.00042 -0.00163 -0.00206 3.09024 D7 1.04971 -0.00019 0.00029 -0.00191 -0.00162 1.04809 D8 -3.10860 0.00011 -0.00045 -0.00146 -0.00191 -3.11051 D9 -1.10356 0.00013 -0.00045 -0.00118 -0.00163 -1.10519 D10 2.19911 0.00088 0.00000 0.00000 0.00000 2.19911 D11 -1.93823 0.00045 0.00126 -0.00006 0.00120 -1.93703 D12 0.07781 0.00046 0.00122 0.00045 0.00167 0.07947 D13 0.07882 0.00044 0.00125 -0.00038 0.00087 0.07970 D14 2.22467 0.00002 0.00251 -0.00044 0.00207 2.22674 D15 -2.04249 0.00002 0.00247 0.00007 0.00254 -2.03994 D16 -1.93820 0.00046 0.00126 -0.00010 0.00116 -1.93704 D17 0.20764 0.00004 0.00251 -0.00016 0.00235 0.20999 D18 2.22368 0.00005 0.00247 0.00035 0.00282 2.22650 D19 -3.13500 -0.00019 0.00030 -0.00092 -0.00062 -3.13562 D20 -1.03813 -0.00019 0.00029 -0.00091 -0.00063 -1.03876 D21 1.04887 -0.00015 0.00025 -0.00017 0.00008 1.04895 D22 0.99561 0.00008 -0.00041 -0.00091 -0.00133 0.99427 D23 3.09247 0.00009 -0.00042 -0.00091 -0.00134 3.09113 D24 -1.10371 0.00013 -0.00046 -0.00016 -0.00063 -1.10434 D25 -1.00919 0.00005 -0.00041 -0.00131 -0.00172 -1.01091 D26 1.08768 0.00006 -0.00042 -0.00131 -0.00173 1.08595 D27 -3.10850 0.00010 -0.00046 -0.00056 -0.00101 -3.10952 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002753 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-9.620397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500618 -0.585062 0.146555 2 6 0 0.224441 0.311448 1.152823 3 6 0 1.525162 -0.311271 1.714616 4 6 0 2.754864 0.584884 1.552475 5 1 0 3.653528 0.110194 1.954555 6 1 0 2.939766 0.808780 0.497962 7 1 0 2.622242 1.538057 2.072304 8 1 0 -1.409852 -0.110702 -0.231348 9 1 0 0.140177 -0.808226 -0.711244 10 1 0 -0.787266 -1.538424 0.599572 11 1 0 1.394827 -0.560471 2.771758 12 1 0 1.716256 -1.262901 1.207633 13 1 0 0.462532 1.262860 0.665757 14 1 0 -0.455765 0.560834 1.972415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530365 0.000000 3 C 2.576347 1.547664 0.000000 4 C 3.734106 2.576340 1.530212 0.000000 5 H 4.583576 3.527309 2.182921 1.092976 0.000000 6 H 3.728609 2.837106 2.176205 1.093763 1.766109 7 H 4.238916 2.845956 2.179803 1.093778 1.765279 8 H 1.092948 2.182900 3.527224 4.583746 5.519491 9 H 1.093727 2.176124 2.837242 3.728507 4.504843 10 H 1.093750 2.179832 2.845444 4.238295 4.926923 11 H 3.238056 2.179678 1.093909 2.155966 2.493860 12 H 2.549487 2.169583 1.095057 2.147541 2.489237 13 H 2.147567 1.095036 2.169602 2.549647 3.629337 14 H 2.156120 1.093894 2.179701 3.238065 4.133967 6 7 8 9 10 6 H 0.000000 7 H 1.763865 0.000000 8 H 4.505166 4.927779 0.000000 9 H 3.451751 4.406113 1.766191 0.000000 10 H 4.405730 4.822699 1.765342 1.763966 0.000000 11 H 3.071129 2.529744 4.133662 3.710368 3.230529 12 H 2.508480 3.068197 3.629157 2.524449 2.590998 13 H 2.524090 2.591998 2.489436 2.507876 3.068154 14 H 3.710137 3.230955 2.493554 3.071074 2.530114 11 12 13 14 11 H 0.000000 12 H 1.744480 0.000000 13 H 2.937507 2.871396 0.000000 14 H 2.306722 2.937443 1.744552 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8984437 3.7062972 3.6636372 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5097106066 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000044 0.000041 0.000046 Rot= 1.000000 0.000011 0.000016 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504065265 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510347 -0.000426717 0.000820617 2 6 0.000673856 0.000768274 -0.000762341 3 6 0.000036224 -0.000822633 -0.000992441 4 6 -0.000149417 0.000506517 0.000917115 5 1 -0.000007164 -0.000002526 0.000012622 6 1 -0.000010507 -0.000016509 0.000014255 7 1 -0.000001777 -0.000014046 0.000007577 8 1 -0.000016048 -0.000006206 -0.000006151 9 1 -0.000011185 -0.000000856 0.000000961 10 1 -0.000012951 0.000000722 -0.000000623 11 1 -0.000005434 -0.000000267 -0.000009542 12 1 0.000005552 -0.000007502 -0.000003167 13 1 0.000001347 0.000017004 0.000001907 14 1 0.000007850 0.000004746 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992441 RMS 0.000362751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976697 RMS 0.000208814 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 36 out of 101 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= -1.04D-06 DEPred=-9.62D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-03 DXNew= 9.3113D-01 2.9176D-02 Trust test= 1.08D+00 RLast= 9.73D-03 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00255 0.00281 0.01284 0.03669 0.04013 Eigenvalues --- 0.04588 0.04739 0.05045 0.05492 0.05583 Eigenvalues --- 0.07129 0.08226 0.10067 0.12227 0.12654 Eigenvalues --- 0.13704 0.14628 0.15225 0.15920 0.17148 Eigenvalues --- 0.20644 0.22575 0.27392 0.29517 0.30353 Eigenvalues --- 0.32769 0.33617 0.33696 0.33912 0.34069 Eigenvalues --- 0.34203 0.34302 0.34394 0.34916 0.35146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.23153660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04395 -0.04395 Iteration 1 RMS(Cart)= 0.00019219 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89197 -0.00002 -0.00003 -0.00009 -0.00011 2.89186 R2 2.06537 0.00001 0.00001 0.00003 0.00005 2.06542 R3 2.06685 -0.00001 -0.00001 -0.00002 -0.00003 2.06682 R4 2.06689 0.00000 0.00000 0.00001 0.00002 2.06691 R5 2.92466 0.00001 -0.00001 0.00005 0.00004 2.92470 R6 2.06932 0.00001 0.00001 0.00004 0.00004 2.06936 R7 2.06716 -0.00000 -0.00001 -0.00000 -0.00001 2.06715 R8 2.89168 0.00004 0.00005 0.00012 0.00017 2.89185 R9 2.06719 -0.00001 -0.00001 -0.00002 -0.00003 2.06716 R10 2.06936 0.00001 0.00000 0.00003 0.00003 2.06938 R11 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R12 2.06691 -0.00002 -0.00001 -0.00006 -0.00007 2.06684 R13 2.06694 -0.00001 -0.00000 -0.00002 -0.00003 2.06692 A1 1.94684 0.00001 0.00004 0.00005 0.00008 1.94692 A2 1.93654 0.00001 0.00000 0.00009 0.00010 1.93664 A3 1.94169 0.00000 0.00000 0.00002 0.00002 1.94171 A4 1.88050 -0.00001 -0.00001 -0.00004 -0.00004 1.88046 A5 1.87916 -0.00001 -0.00005 -0.00014 -0.00019 1.87897 A6 1.87605 -0.00000 0.00001 0.00001 0.00002 1.87607 A7 1.98358 0.00001 0.00001 0.00004 0.00005 1.98363 A8 1.89603 0.00039 -0.00004 0.00010 0.00006 1.89608 A9 1.90879 -0.00039 0.00005 0.00001 0.00007 1.90886 A10 1.90531 -0.00001 0.00001 -0.00002 -0.00001 1.90530 A11 1.92023 0.00001 -0.00004 -0.00005 -0.00009 1.92014 A12 1.84459 -0.00000 0.00000 -0.00009 -0.00009 1.84450 A13 1.98372 -0.00000 -0.00001 0.00000 -0.00001 1.98371 A14 1.92018 0.00001 0.00000 -0.00004 -0.00004 1.92014 A15 1.90526 -0.00000 -0.00000 0.00005 0.00005 1.90531 A16 1.90875 -0.00038 0.00004 0.00000 0.00005 1.90880 A17 1.89615 0.00039 -0.00005 -0.00001 -0.00006 1.89609 A18 1.84443 -0.00000 0.00002 -0.00000 0.00002 1.84445 A19 1.94703 -0.00001 -0.00001 -0.00010 -0.00012 1.94691 A20 1.93681 -0.00001 -0.00001 -0.00006 -0.00007 1.93674 A21 1.94181 -0.00001 -0.00001 -0.00006 -0.00006 1.94175 A22 1.88030 0.00001 0.00001 0.00011 0.00012 1.88042 A23 1.87899 0.00000 -0.00001 -0.00003 -0.00004 1.87895 A24 1.87582 0.00002 0.00003 0.00015 0.00019 1.87600 D1 -3.13648 -0.00019 -0.00011 0.00007 -0.00004 -3.13652 D2 -1.01189 0.00009 -0.00012 0.00014 0.00002 -1.01187 D3 0.99342 0.00009 -0.00011 0.00010 -0.00001 0.99341 D4 -1.03967 -0.00018 -0.00009 0.00012 0.00003 -1.03964 D5 1.08492 0.00009 -0.00010 0.00019 0.00009 1.08501 D6 3.09024 0.00009 -0.00009 0.00015 0.00006 3.09029 D7 1.04809 -0.00018 -0.00007 0.00020 0.00013 1.04822 D8 -3.11051 0.00009 -0.00008 0.00028 0.00019 -3.11031 D9 -1.10519 0.00010 -0.00007 0.00023 0.00016 -1.10503 D10 2.19911 0.00098 0.00000 0.00000 0.00000 2.19911 D11 -1.93703 0.00048 0.00005 -0.00003 0.00002 -1.93701 D12 0.07947 0.00048 0.00007 -0.00002 0.00005 0.07952 D13 0.07970 0.00048 0.00004 -0.00014 -0.00010 0.07960 D14 2.22674 -0.00002 0.00009 -0.00017 -0.00008 2.22666 D15 -2.03994 -0.00002 0.00011 -0.00016 -0.00005 -2.04000 D16 -1.93704 0.00048 0.00005 0.00001 0.00006 -1.93699 D17 0.20999 -0.00001 0.00010 -0.00002 0.00008 0.21008 D18 2.22650 -0.00001 0.00012 -0.00002 0.00011 2.22661 D19 -3.13562 -0.00019 -0.00003 -0.00048 -0.00050 -3.13612 D20 -1.03876 -0.00019 -0.00003 -0.00045 -0.00047 -1.03924 D21 1.04895 -0.00018 0.00000 -0.00033 -0.00033 1.04863 D22 0.99427 0.00009 -0.00006 -0.00042 -0.00048 0.99379 D23 3.09113 0.00009 -0.00006 -0.00039 -0.00045 3.09068 D24 -1.10434 0.00010 -0.00003 -0.00027 -0.00030 -1.10464 D25 -1.01091 0.00009 -0.00008 -0.00041 -0.00049 -1.01140 D26 1.08595 0.00009 -0.00008 -0.00039 -0.00046 1.08549 D27 -3.10952 0.00009 -0.00004 -0.00027 -0.00031 -3.10983 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-2.180901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0951 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5456 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9557 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2507 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7449 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6678 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4899 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6506 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.6342 -DE/DX = 0.0004 ! ! A9 A(1,2,14) 109.3659 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 109.1662 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0209 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.687 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6588 -DE/DX = 0.0 ! ! A14 A(2,3,11) 110.0183 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.1636 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.3634 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 108.6413 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.6782 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5564 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9708 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2575 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.733 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6582 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4765 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.7072 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -57.9772 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.9189 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -59.5685 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 62.1614 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 177.0576 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 60.0512 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -178.2189 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -63.3227 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 126.0 -DE/DX = 0.001 ! ! D11 D(1,2,3,11) -110.9837 -DE/DX = 0.0005 ! ! D12 D(1,2,3,12) 4.5535 -DE/DX = 0.0005 ! ! D13 D(13,2,3,4) 4.5663 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) 127.5826 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -116.8802 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -110.9845 -DE/DX = 0.0005 ! ! D17 D(14,2,3,11) 12.0318 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 127.5691 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6579 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -59.5167 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 60.1006 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 56.9676 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 177.1088 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -63.2738 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -57.9207 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 62.2205 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -178.1622 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920799 RMS(Int)= 0.00636868 Iteration 2 RMS(Cart)= 0.00005959 RMS(Int)= 0.00636859 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636859 Iteration 1 RMS(Cart)= 0.00604179 RMS(Int)= 0.00418724 Iteration 2 RMS(Cart)= 0.00396726 RMS(Int)= 0.00463479 Iteration 3 RMS(Cart)= 0.00260620 RMS(Int)= 0.00532730 Iteration 4 RMS(Cart)= 0.00171259 RMS(Int)= 0.00589713 Iteration 5 RMS(Cart)= 0.00112560 RMS(Int)= 0.00630759 Iteration 6 RMS(Cart)= 0.00073990 RMS(Int)= 0.00658992 Iteration 7 RMS(Cart)= 0.00048641 RMS(Int)= 0.00678023 Iteration 8 RMS(Cart)= 0.00031978 RMS(Int)= 0.00690720 Iteration 9 RMS(Cart)= 0.00021025 RMS(Int)= 0.00699144 Iteration 10 RMS(Cart)= 0.00013823 RMS(Int)= 0.00704715 Iteration 11 RMS(Cart)= 0.00009089 RMS(Int)= 0.00708390 Iteration 12 RMS(Cart)= 0.00005976 RMS(Int)= 0.00710812 Iteration 13 RMS(Cart)= 0.00003929 RMS(Int)= 0.00712408 Iteration 14 RMS(Cart)= 0.00002583 RMS(Int)= 0.00713457 Iteration 15 RMS(Cart)= 0.00001699 RMS(Int)= 0.00714148 Iteration 16 RMS(Cart)= 0.00001117 RMS(Int)= 0.00714602 Iteration 17 RMS(Cart)= 0.00000734 RMS(Int)= 0.00714901 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00715098 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00715227 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00715312 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715368 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515958 -0.591881 0.153599 2 6 0 0.236911 0.315843 1.128906 3 6 0 1.534059 -0.315767 1.689097 4 6 0 2.760312 0.591830 1.568421 5 1 0 3.654236 0.115599 1.979161 6 1 0 2.964243 0.837133 0.522211 7 1 0 2.610613 1.533848 2.103745 8 1 0 -1.428075 -0.115887 -0.215278 9 1 0 0.105761 -0.836860 -0.712277 10 1 0 -0.802610 -1.534012 0.629612 11 1 0 1.403324 -0.566793 2.745740 12 1 0 1.718902 -1.267261 1.179512 13 1 0 0.481175 1.267250 0.644844 14 1 0 -0.442600 0.566958 1.948539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530359 0.000000 3 C 2.576153 1.547688 0.000000 4 C 3.759899 2.576217 1.530356 0.000000 5 H 4.606922 3.527200 2.182971 1.092979 0.000000 6 H 3.780179 2.842211 2.176288 1.093763 1.766184 7 H 4.254086 2.840477 2.179903 1.093792 1.765248 8 H 1.092977 2.182980 3.527157 4.607063 5.540671 9 H 1.093751 2.176207 2.842212 3.780129 4.554414 10 H 1.093786 2.179877 2.840186 4.253820 4.940241 11 H 3.225441 2.180302 1.093893 2.137734 2.473845 12 H 2.550144 2.169118 1.095073 2.166103 2.509434 13 H 2.166095 1.095060 2.169095 2.550226 3.629741 14 H 2.137779 1.093889 2.180297 3.225485 4.121739 6 7 8 9 10 6 H 0.000000 7 H 1.764006 0.000000 8 H 4.554623 4.940698 0.000000 9 H 3.535128 4.452473 1.766200 0.000000 10 H 4.452308 4.820262 1.765255 1.764037 0.000000 11 H 3.058032 2.506471 4.121622 3.703307 3.206190 12 H 2.532073 3.081488 3.629678 2.523159 2.594527 13 H 2.523028 2.594990 2.509604 2.531796 3.081462 14 H 3.703240 3.206412 2.473771 3.057997 2.506642 11 12 13 14 11 H 0.000000 12 H 1.744510 0.000000 13 H 2.937318 2.870816 0.000000 14 H 2.308323 2.937320 1.744531 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3487522 3.6891106 3.6226176 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4387561944 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.64D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003164 -0.000507 -0.007326 Rot= 1.000000 0.000034 -0.000006 -0.000097 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504040843 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000984014 0.000695232 -0.001330169 2 6 -0.001179765 -0.000765200 0.001965558 3 6 -0.000624574 0.000756373 0.002212775 4 6 0.000306352 -0.000682786 -0.001630562 5 1 -0.000025510 0.000006511 -0.000006865 6 1 0.000335297 0.000252313 -0.000022743 7 1 -0.000334329 -0.000264019 0.000032651 8 1 0.000022861 -0.000006231 0.000011286 9 1 -0.000215911 -0.000257004 -0.000264256 10 1 0.000203051 0.000260114 0.000263168 11 1 -0.001601231 -0.001309765 -0.000125357 12 1 0.001737732 0.001011046 -0.000544919 13 1 -0.000794675 -0.001007180 -0.001638749 14 1 0.001186687 0.001310595 0.001078183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212775 RMS 0.000927287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569692 RMS 0.000617261 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00281 0.01284 0.03675 0.04019 Eigenvalues --- 0.04594 0.04743 0.05042 0.05491 0.05583 Eigenvalues --- 0.07123 0.08222 0.10063 0.12256 0.12688 Eigenvalues --- 0.13684 0.14632 0.15232 0.15913 0.17151 Eigenvalues --- 0.20622 0.22659 0.27391 0.29523 0.30360 Eigenvalues --- 0.32769 0.33615 0.33696 0.33912 0.34069 Eigenvalues --- 0.34203 0.34303 0.34394 0.34916 0.35152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.68352730D-04 EMin= 2.55314902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01638098 RMS(Int)= 0.00027865 Iteration 2 RMS(Cart)= 0.00026687 RMS(Int)= 0.00008267 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008267 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89196 -0.00006 0.00000 -0.00088 -0.00088 2.89108 R2 2.06543 -0.00003 0.00000 0.00015 0.00015 2.06557 R3 2.06689 0.00014 0.00000 -0.00029 -0.00029 2.06659 R4 2.06696 -0.00016 0.00000 0.00020 0.00020 2.06715 R5 2.92471 -0.00011 0.00000 -0.00059 -0.00059 2.92411 R6 2.06936 -0.00033 0.00000 0.00044 0.00044 2.06981 R7 2.06715 0.00037 0.00000 0.00010 0.00010 2.06725 R8 2.89195 -0.00005 0.00000 0.00031 0.00031 2.89227 R9 2.06716 0.00037 0.00000 -0.00009 -0.00009 2.06707 R10 2.06939 -0.00033 0.00000 0.00040 0.00040 2.06979 R11 2.06543 -0.00003 0.00000 -0.00005 -0.00005 2.06538 R12 2.06691 0.00014 0.00000 -0.00062 -0.00062 2.06630 R13 2.06697 -0.00017 0.00000 -0.00009 -0.00009 2.06687 A1 1.94693 -0.00001 0.00000 0.00004 0.00004 1.94696 A2 1.93664 0.00070 0.00000 -0.00007 -0.00007 1.93657 A3 1.94172 -0.00069 0.00000 0.00104 0.00104 1.94277 A4 1.88045 -0.00023 0.00000 0.00008 0.00008 1.88053 A5 1.87894 0.00023 0.00000 -0.00108 -0.00108 1.87786 A6 1.87609 -0.00001 0.00000 -0.00007 -0.00007 1.87602 A7 1.98333 -0.00009 0.00000 0.00064 0.00047 1.98380 A8 1.92128 -0.00153 0.00000 -0.02555 -0.02552 1.89576 A9 1.88398 0.00156 0.00000 0.02677 0.02680 1.91078 A10 1.90457 0.00108 0.00000 -0.00034 -0.00052 1.90405 A11 1.92102 -0.00102 0.00000 -0.00061 -0.00081 1.92021 A12 1.84453 -0.00001 0.00000 -0.00090 -0.00070 1.84383 A13 1.98341 -0.00010 0.00000 0.00042 0.00026 1.98367 A14 1.92102 -0.00102 0.00000 -0.00097 -0.00116 1.91986 A15 1.90459 0.00108 0.00000 0.00046 0.00027 1.90486 A16 1.88392 0.00157 0.00000 0.02682 0.02685 1.91077 A17 1.92128 -0.00152 0.00000 -0.02642 -0.02638 1.89490 A18 1.84448 -0.00001 0.00000 -0.00027 -0.00007 1.84441 A19 1.94691 -0.00001 0.00000 -0.00083 -0.00083 1.94608 A20 1.93674 0.00070 0.00000 -0.00136 -0.00136 1.93538 A21 1.94176 -0.00069 0.00000 0.00043 0.00043 1.94219 A22 1.88041 -0.00022 0.00000 0.00122 0.00122 1.88162 A23 1.87892 0.00023 0.00000 -0.00037 -0.00037 1.87855 A24 1.87602 -0.00000 0.00000 0.00103 0.00103 1.87705 D1 3.13502 -0.00026 0.00000 0.00902 0.00903 -3.13914 D2 -1.00604 -0.00007 0.00000 -0.01027 -0.01016 -1.01620 D3 0.99923 -0.00003 0.00000 -0.00999 -0.01010 0.98913 D4 -1.05129 -0.00008 0.00000 0.00910 0.00911 -1.04218 D5 1.09084 0.00011 0.00000 -0.01019 -0.01008 1.08075 D6 3.09611 0.00015 0.00000 -0.00990 -0.01002 3.08609 D7 1.03660 -0.00007 0.00000 0.00965 0.00966 1.04626 D8 -3.10446 0.00011 0.00000 -0.00964 -0.00953 -3.11399 D9 -1.09919 0.00016 0.00000 -0.00935 -0.00947 -1.10866 D10 2.26194 -0.00125 0.00000 0.00000 0.00001 2.26195 D11 -1.90607 -0.00004 0.00000 0.03425 0.03423 -1.87184 D12 0.11057 -0.00001 0.00000 0.03364 0.03366 0.14424 D13 0.11065 -0.00001 0.00000 0.03297 0.03299 0.14363 D14 2.22582 0.00120 0.00000 0.06722 0.06721 2.29303 D15 -2.04072 0.00123 0.00000 0.06661 0.06664 -1.97408 D16 -1.90605 -0.00004 0.00000 0.03459 0.03458 -1.87147 D17 0.20912 0.00117 0.00000 0.06884 0.06880 0.27792 D18 2.22577 0.00120 0.00000 0.06823 0.06823 2.29400 D19 3.13541 -0.00026 0.00000 0.00432 0.00433 3.13974 D20 -1.05089 -0.00008 0.00000 0.00439 0.00439 -1.04650 D21 1.03700 -0.00007 0.00000 0.00506 0.00507 1.04207 D22 0.99961 -0.00003 0.00000 -0.01413 -0.01424 0.98537 D23 3.09650 0.00016 0.00000 -0.01406 -0.01418 3.08232 D24 -1.09880 0.00016 0.00000 -0.01338 -0.01350 -1.11230 D25 -1.00556 -0.00007 0.00000 -0.01473 -0.01462 -1.02018 D26 1.09132 0.00011 0.00000 -0.01467 -0.01456 1.07676 D27 -3.10397 0.00011 0.00000 -0.01399 -0.01388 -3.11785 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.058428 0.001800 NO RMS Displacement 0.016393 0.001200 NO Predicted change in Energy=-2.407151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517168 -0.593745 0.158489 2 6 0 0.234760 0.314394 1.133402 3 6 0 1.532836 -0.314983 1.693091 4 6 0 2.757919 0.594450 1.572268 5 1 0 3.652962 0.116994 1.979054 6 1 0 2.957446 0.842852 0.526280 7 1 0 2.609424 1.534186 2.111818 8 1 0 -1.425402 -0.115228 -0.216877 9 1 0 0.107669 -0.845091 -0.703111 10 1 0 -0.811431 -1.532762 0.636247 11 1 0 1.390284 -0.597712 2.740107 12 1 0 1.738001 -1.249264 1.159538 13 1 0 0.482491 1.249620 0.619932 14 1 0 -0.429498 0.596289 1.955597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529892 0.000000 3 C 2.575894 1.547375 0.000000 4 C 3.759890 2.576309 1.530522 0.000000 5 H 4.605387 3.526783 2.182502 1.092950 0.000000 6 H 3.777833 2.839170 2.175212 1.093437 1.766682 7 H 4.256661 2.843276 2.180322 1.093742 1.764946 8 H 1.093054 2.182651 3.526904 4.604873 5.537672 9 H 1.093595 2.175624 2.837939 3.778022 4.548485 10 H 1.093890 2.180290 2.845257 4.259275 4.945263 11 H 3.209851 2.179145 1.093846 2.157667 2.491931 12 H 2.552957 2.169203 1.095286 2.147058 2.491052 13 H 2.147147 1.095295 2.168612 2.552208 3.630694 14 H 2.157189 1.093941 2.179468 3.210385 4.110566 6 7 8 9 10 6 H 0.000000 7 H 1.764368 0.000000 8 H 4.547477 4.941983 0.000000 9 H 3.532956 4.454611 1.766191 0.000000 10 H 4.456463 4.825528 1.764705 1.763949 0.000000 11 H 3.071198 2.534963 4.111524 3.682669 3.185608 12 H 2.503000 3.068193 3.631483 2.508147 2.617978 13 H 2.509906 2.613531 2.490605 2.505742 3.068574 14 H 3.684444 3.184195 2.493536 3.071620 2.533656 11 12 13 14 11 H 0.000000 12 H 1.744599 0.000000 13 H 2.954973 2.848139 0.000000 14 H 2.313590 2.955981 1.744295 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3470431 3.6905701 3.6241286 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4547639604 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.81D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002191 -0.001334 0.005015 Rot= 1.000000 0.000047 -0.000060 -0.000304 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504285313 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964332 -0.000639055 0.001013602 2 6 0.001188958 0.001073605 -0.000885661 3 6 0.000004696 -0.000892115 -0.001412882 4 6 -0.000511598 0.000309788 0.001470797 5 1 0.000047016 0.000025543 -0.000066347 6 1 0.000082539 0.000089043 -0.000069955 7 1 0.000005680 0.000070797 -0.000033406 8 1 0.000048850 0.000016568 0.000016910 9 1 0.000043283 0.000014803 -0.000006843 10 1 0.000070928 0.000011533 0.000009158 11 1 -0.000031438 -0.000067312 0.000056216 12 1 -0.000007873 0.000112065 -0.000037579 13 1 -0.000012299 -0.000140605 -0.000108194 14 1 0.000035590 0.000015342 0.000054185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470797 RMS 0.000514819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303015 RMS 0.000283605 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-04 DEPred=-2.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 9.3113D-01 5.0066D-01 Trust test= 1.02D+00 RLast= 1.67D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00281 0.01262 0.03667 0.04012 Eigenvalues --- 0.04588 0.04741 0.05053 0.05493 0.05587 Eigenvalues --- 0.07138 0.08232 0.10065 0.12224 0.12652 Eigenvalues --- 0.13709 0.14629 0.15154 0.15933 0.17146 Eigenvalues --- 0.20671 0.22572 0.27395 0.29514 0.30335 Eigenvalues --- 0.32735 0.33617 0.33694 0.33912 0.34069 Eigenvalues --- 0.34202 0.34304 0.34395 0.34916 0.35146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48731451D-06 EMin= 2.55927372D-03 Quartic linear search produced a step of 0.04511. Iteration 1 RMS(Cart)= 0.00150798 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89108 0.00009 -0.00004 0.00050 0.00046 2.89154 R2 2.06557 -0.00004 0.00001 -0.00016 -0.00016 2.06541 R3 2.06659 0.00003 -0.00001 0.00008 0.00007 2.06666 R4 2.06715 -0.00002 0.00001 -0.00009 -0.00008 2.06707 R5 2.92411 -0.00024 -0.00003 -0.00082 -0.00085 2.92327 R6 2.06981 -0.00007 0.00002 -0.00016 -0.00014 2.06967 R7 2.06725 0.00002 0.00000 0.00002 0.00002 2.06727 R8 2.89227 -0.00011 0.00001 -0.00049 -0.00047 2.89179 R9 2.06707 0.00008 -0.00000 0.00017 0.00017 2.06724 R10 2.06979 -0.00008 0.00002 -0.00017 -0.00016 2.06964 R11 2.06538 0.00000 -0.00000 0.00001 0.00001 2.06539 R12 2.06630 0.00010 -0.00003 0.00035 0.00032 2.06662 R13 2.06687 0.00004 -0.00000 0.00014 0.00014 2.06701 A1 1.94696 -0.00002 0.00000 -0.00029 -0.00029 1.94667 A2 1.93657 -0.00005 -0.00000 -0.00059 -0.00059 1.93597 A3 1.94277 -0.00004 0.00005 -0.00004 0.00000 1.94277 A4 1.88053 0.00003 0.00000 0.00018 0.00019 1.88072 A5 1.87786 0.00006 -0.00005 0.00081 0.00076 1.87862 A6 1.87602 0.00003 -0.00000 -0.00001 -0.00001 1.87600 A7 1.98380 0.00001 0.00002 0.00004 0.00005 1.98385 A8 1.89576 0.00045 -0.00115 -0.00063 -0.00178 1.89398 A9 1.91078 -0.00048 0.00121 -0.00022 0.00099 1.91177 A10 1.90405 0.00003 -0.00002 -0.00005 -0.00008 1.90397 A11 1.92021 -0.00003 -0.00004 0.00027 0.00022 1.92043 A12 1.84383 0.00004 -0.00003 0.00063 0.00060 1.84443 A13 1.98367 -0.00002 0.00001 -0.00010 -0.00009 1.98357 A14 1.91986 0.00004 -0.00005 0.00068 0.00062 1.92048 A15 1.90486 -0.00004 0.00001 -0.00084 -0.00084 1.90403 A16 1.91077 -0.00051 0.00121 -0.00001 0.00120 1.91197 A17 1.89490 0.00054 -0.00119 0.00018 -0.00101 1.89389 A18 1.84441 0.00001 -0.00000 0.00009 0.00009 1.84451 A19 1.94608 0.00007 -0.00004 0.00073 0.00069 1.94677 A20 1.93538 0.00010 -0.00006 0.00024 0.00018 1.93557 A21 1.94219 0.00002 0.00002 0.00043 0.00045 1.94264 A22 1.88162 -0.00009 0.00005 -0.00075 -0.00070 1.88093 A23 1.87855 -0.00002 -0.00002 0.00017 0.00015 1.87871 A24 1.87705 -0.00009 0.00005 -0.00091 -0.00086 1.87619 D1 -3.13914 -0.00025 0.00041 -0.00220 -0.00180 -3.14094 D2 -1.01620 0.00012 -0.00046 -0.00270 -0.00315 -1.01935 D3 0.98913 0.00015 -0.00046 -0.00241 -0.00287 0.98626 D4 -1.04218 -0.00026 0.00041 -0.00257 -0.00216 -1.04434 D5 1.08075 0.00011 -0.00045 -0.00306 -0.00351 1.07724 D6 3.08609 0.00014 -0.00045 -0.00278 -0.00324 3.08285 D7 1.04626 -0.00028 0.00044 -0.00300 -0.00257 1.04369 D8 -3.11399 0.00009 -0.00043 -0.00350 -0.00392 -3.11791 D9 -1.10866 0.00011 -0.00043 -0.00321 -0.00364 -1.11230 D10 2.26195 0.00130 0.00000 0.00000 -0.00000 2.26195 D11 -1.87184 0.00066 0.00154 0.00043 0.00198 -1.86986 D12 0.14424 0.00066 0.00152 0.00044 0.00196 0.14619 D13 0.14363 0.00070 0.00149 0.00082 0.00230 0.14594 D14 2.29303 0.00005 0.00303 0.00125 0.00428 2.29731 D15 -1.97408 0.00006 0.00301 0.00126 0.00426 -1.96982 D16 -1.87147 0.00066 0.00156 -0.00006 0.00150 -1.86997 D17 0.27792 0.00001 0.00310 0.00038 0.00348 0.28140 D18 2.29400 0.00002 0.00308 0.00038 0.00346 2.29746 D19 3.13974 -0.00020 0.00020 0.00283 0.00302 -3.14042 D20 -1.04650 -0.00021 0.00020 0.00252 0.00272 -1.04378 D21 1.04207 -0.00024 0.00023 0.00182 0.00205 1.04412 D22 0.98537 0.00014 -0.00064 0.00202 0.00137 0.98674 D23 3.08232 0.00014 -0.00064 0.00172 0.00107 3.08339 D24 -1.11230 0.00011 -0.00061 0.00101 0.00040 -1.11190 D25 -1.02018 0.00011 -0.00066 0.00182 0.00117 -1.01901 D26 1.07676 0.00011 -0.00066 0.00152 0.00087 1.07763 D27 -3.11785 0.00008 -0.00063 0.00082 0.00020 -3.11765 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.001508 0.001200 NO Predicted change in Energy=-1.199042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517110 -0.594085 0.158724 2 6 0 0.234954 0.314558 1.133444 3 6 0 1.532231 -0.314702 1.693877 4 6 0 2.757396 0.594170 1.572826 5 1 0 3.653202 0.116175 1.977308 6 1 0 2.955881 0.844160 0.526840 7 1 0 2.610221 1.533677 2.113284 8 1 0 -1.425845 -0.115956 -0.215679 9 1 0 0.107671 -0.844127 -0.703342 10 1 0 -0.809627 -1.533718 0.636248 11 1 0 1.389184 -0.598746 2.740563 12 1 0 1.737583 -1.248208 1.159209 13 1 0 0.483568 1.248063 0.617433 14 1 0 -0.429015 0.598737 1.955100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530135 0.000000 3 C 2.575762 1.546926 0.000000 4 C 3.759524 2.575645 1.530271 0.000000 5 H 4.604695 3.526454 2.182775 1.092956 0.000000 6 H 3.776999 2.837584 2.175250 1.093607 1.766373 7 H 4.257685 2.843981 2.180475 1.093814 1.765109 8 H 1.092971 2.182597 3.526488 4.604620 5.537128 9 H 1.093632 2.175440 2.838366 3.777655 4.547401 10 H 1.093849 2.180477 2.844095 4.257785 4.943422 11 H 3.209341 2.179266 1.093936 2.158393 2.493882 12 H 2.551957 2.168131 1.095204 2.146032 2.490065 13 H 2.145992 1.095220 2.168101 2.551597 3.630015 14 H 2.158137 1.093952 2.179242 3.209263 4.110700 6 7 8 9 10 6 H 0.000000 7 H 1.764006 0.000000 8 H 4.546721 4.943196 0.000000 9 H 3.532133 4.455345 1.766273 0.000000 10 H 4.454808 4.825547 1.765093 1.763937 0.000000 11 H 3.071983 2.536068 4.110577 3.682794 3.183879 12 H 2.502427 3.067677 3.630370 2.507786 2.615966 13 H 2.506726 2.615684 2.490076 2.502600 3.067737 14 H 3.682075 3.183723 2.493339 3.072003 2.536060 11 12 13 14 11 H 0.000000 12 H 1.744667 0.000000 13 H 2.956100 2.845600 0.000000 14 H 2.314469 2.956145 1.744644 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3486205 3.6914533 3.6250637 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4653909784 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.81D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000022 -0.000262 0.000212 Rot= 1.000000 0.000069 0.000063 0.000021 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504286569 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845110 -0.000626581 0.001175401 2 6 0.001046746 0.001125303 -0.001079022 3 6 0.000100457 -0.001082529 -0.001533931 4 6 -0.000352844 0.000558101 0.001437491 5 1 0.000005993 0.000006256 -0.000003913 6 1 0.000016193 0.000013954 -0.000007745 7 1 0.000006200 0.000019987 -0.000001565 8 1 0.000000066 -0.000008878 -0.000001505 9 1 0.000014474 0.000008545 0.000008800 10 1 0.000002006 0.000001893 0.000001337 11 1 0.000006395 0.000004855 0.000007423 12 1 -0.000001489 -0.000000536 -0.000001790 13 1 0.000000461 -0.000017773 -0.000001952 14 1 0.000000453 -0.000002597 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533931 RMS 0.000535721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426783 RMS 0.000304938 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 37 out of 101 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= -1.26D-06 DEPred=-1.20D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 9.3113D-01 4.2285D-02 Trust test= 1.05D+00 RLast= 1.41D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00280 0.01277 0.03690 0.04002 Eigenvalues --- 0.04587 0.04676 0.05043 0.05495 0.05590 Eigenvalues --- 0.07121 0.08238 0.10080 0.12217 0.12605 Eigenvalues --- 0.13370 0.14590 0.15100 0.15902 0.17129 Eigenvalues --- 0.20596 0.22706 0.27171 0.29526 0.30025 Eigenvalues --- 0.32705 0.33618 0.33722 0.33841 0.34071 Eigenvalues --- 0.34178 0.34302 0.34362 0.34915 0.35143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.04334104D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99885 0.00115 Iteration 1 RMS(Cart)= 0.00016535 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 0.00002 -0.00000 0.00012 0.00012 2.89165 R2 2.06541 -0.00000 0.00000 -0.00002 -0.00002 2.06540 R3 2.06666 -0.00000 -0.00000 0.00000 0.00000 2.06667 R4 2.06707 -0.00000 0.00000 -0.00001 -0.00001 2.06706 R5 2.92327 -0.00003 0.00000 -0.00011 -0.00011 2.92316 R6 2.06967 -0.00001 0.00000 -0.00005 -0.00005 2.06962 R7 2.06727 -0.00000 -0.00000 -0.00000 -0.00000 2.06727 R8 2.89179 -0.00002 0.00000 -0.00008 -0.00008 2.89171 R9 2.06724 0.00000 -0.00000 0.00002 0.00002 2.06726 R10 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R11 2.06539 0.00000 -0.00000 0.00000 0.00000 2.06539 R12 2.06662 0.00001 -0.00000 0.00005 0.00005 2.06667 R13 2.06701 0.00002 -0.00000 0.00005 0.00005 2.06706 A1 1.94667 0.00002 0.00000 0.00013 0.00013 1.94681 A2 1.93597 -0.00003 0.00000 -0.00023 -0.00023 1.93574 A3 1.94277 -0.00000 -0.00000 -0.00003 -0.00003 1.94275 A4 1.88072 0.00001 -0.00000 0.00006 0.00006 1.88078 A5 1.87862 -0.00000 -0.00000 0.00005 0.00005 1.87867 A6 1.87600 0.00001 0.00000 0.00002 0.00002 1.87603 A7 1.98385 -0.00002 -0.00000 -0.00014 -0.00014 1.98371 A8 1.89398 0.00057 0.00000 -0.00010 -0.00010 1.89389 A9 1.91177 -0.00056 -0.00000 0.00008 0.00008 1.91185 A10 1.90397 -0.00001 0.00000 0.00000 0.00000 1.90397 A11 1.92043 0.00003 -0.00000 0.00007 0.00007 1.92050 A12 1.84443 -0.00000 -0.00000 0.00010 0.00010 1.84453 A13 1.98357 0.00002 0.00000 0.00010 0.00010 1.98367 A14 1.92048 0.00002 -0.00000 0.00002 0.00002 1.92050 A15 1.90403 -0.00002 0.00000 -0.00002 -0.00001 1.90401 A16 1.91197 -0.00058 -0.00000 -0.00011 -0.00011 1.91186 A17 1.89389 0.00057 0.00000 -0.00001 -0.00001 1.89388 A18 1.84451 0.00000 -0.00000 0.00000 0.00000 1.84451 A19 1.94677 0.00001 -0.00000 0.00005 0.00005 1.94682 A20 1.93557 0.00002 -0.00000 0.00015 0.00015 1.93572 A21 1.94264 0.00001 -0.00000 0.00009 0.00009 1.94273 A22 1.88093 -0.00001 0.00000 -0.00012 -0.00012 1.88080 A23 1.87871 -0.00001 -0.00000 -0.00003 -0.00003 1.87867 A24 1.87619 -0.00002 0.00000 -0.00016 -0.00016 1.87603 D1 -3.14094 -0.00026 0.00000 0.00009 0.00009 -3.14085 D2 -1.01935 0.00013 0.00000 -0.00008 -0.00007 -1.01943 D3 0.98626 0.00014 0.00000 0.00003 0.00003 0.98629 D4 -1.04434 -0.00026 0.00000 0.00009 0.00010 -1.04425 D5 1.07724 0.00013 0.00000 -0.00007 -0.00007 1.07718 D6 3.08285 0.00014 0.00000 0.00004 0.00004 3.08289 D7 1.04369 -0.00027 0.00000 -0.00005 -0.00005 1.04364 D8 -3.11791 0.00012 0.00000 -0.00021 -0.00021 -3.11812 D9 -1.11230 0.00013 0.00000 -0.00011 -0.00010 -1.11240 D10 2.26195 0.00143 0.00000 0.00000 0.00000 2.26195 D11 -1.86986 0.00070 -0.00000 -0.00005 -0.00005 -1.86991 D12 0.14619 0.00070 -0.00000 -0.00004 -0.00004 0.14615 D13 0.14594 0.00071 -0.00000 0.00022 0.00022 0.14615 D14 2.29731 -0.00002 -0.00000 0.00017 0.00017 2.29748 D15 -1.96982 -0.00001 -0.00000 0.00018 0.00017 -1.96964 D16 -1.86997 0.00070 -0.00000 0.00006 0.00006 -1.86991 D17 0.28140 -0.00002 -0.00000 0.00001 0.00001 0.28141 D18 2.29746 -0.00002 -0.00000 0.00002 0.00002 2.29748 D19 -3.14042 -0.00026 -0.00000 -0.00031 -0.00032 -3.14074 D20 -1.04378 -0.00026 -0.00000 -0.00033 -0.00033 -1.04411 D21 1.04412 -0.00027 -0.00000 -0.00037 -0.00037 1.04375 D22 0.98674 0.00013 -0.00000 -0.00034 -0.00034 0.98640 D23 3.08339 0.00013 -0.00000 -0.00035 -0.00035 3.08303 D24 -1.11190 0.00013 -0.00000 -0.00039 -0.00039 -1.11229 D25 -1.01901 0.00013 -0.00000 -0.00028 -0.00028 -1.01929 D26 1.07763 0.00013 -0.00000 -0.00029 -0.00029 1.07734 D27 -3.11765 0.00013 -0.00000 -0.00033 -0.00033 -3.11799 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.240609D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,14) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5362 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9231 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3126 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7573 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.637 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4871 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.666 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.5173 -DE/DX = 0.0006 ! ! A9 A(1,2,14) 109.5362 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 109.0895 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0326 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6782 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6504 -DE/DX = 0.0 ! ! A14 A(2,3,11) 110.0354 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.0928 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5479 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 108.5121 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.6825 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5416 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8999 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3049 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7691 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6419 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4975 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.9624 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -58.4047 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.5083 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -59.8364 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 61.7214 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 176.6343 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.7991 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -178.6431 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -63.7302 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 129.6001 -DE/DX = 0.0014 ! ! D11 D(1,2,3,11) -107.1353 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) 8.3763 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) 8.3616 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) 131.6262 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -112.8622 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -107.1414 -DE/DX = 0.0007 ! ! D17 D(14,2,3,11) 16.1232 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 131.6348 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.9331 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -59.8043 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.8237 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 56.5362 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 176.665 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -63.707 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -58.3852 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 61.7436 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -178.6284 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00918369 RMS(Int)= 0.00636869 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00636860 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636860 Iteration 1 RMS(Cart)= 0.00602674 RMS(Int)= 0.00418762 Iteration 2 RMS(Cart)= 0.00395783 RMS(Int)= 0.00463517 Iteration 3 RMS(Cart)= 0.00260025 RMS(Int)= 0.00532775 Iteration 4 RMS(Cart)= 0.00170881 RMS(Int)= 0.00589770 Iteration 5 RMS(Cart)= 0.00112320 RMS(Int)= 0.00630826 Iteration 6 RMS(Cart)= 0.00073837 RMS(Int)= 0.00659069 Iteration 7 RMS(Cart)= 0.00048543 RMS(Int)= 0.00678107 Iteration 8 RMS(Cart)= 0.00031916 RMS(Int)= 0.00690810 Iteration 9 RMS(Cart)= 0.00020985 RMS(Int)= 0.00699239 Iteration 10 RMS(Cart)= 0.00013798 RMS(Int)= 0.00704812 Iteration 11 RMS(Cart)= 0.00009072 RMS(Int)= 0.00708490 Iteration 12 RMS(Cart)= 0.00005965 RMS(Int)= 0.00710913 Iteration 13 RMS(Cart)= 0.00003922 RMS(Int)= 0.00712510 Iteration 14 RMS(Cart)= 0.00002579 RMS(Int)= 0.00713560 Iteration 15 RMS(Cart)= 0.00001696 RMS(Int)= 0.00714252 Iteration 16 RMS(Cart)= 0.00001115 RMS(Int)= 0.00714706 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.00715005 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00715202 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00715331 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715416 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715472 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531971 -0.600506 0.166231 2 6 0 0.247402 0.318753 1.109212 3 6 0 1.541285 -0.318782 1.667983 4 6 0 2.762093 0.600519 1.588726 5 1 0 3.653144 0.120964 2.001786 6 1 0 2.979617 0.871980 0.551851 7 1 0 2.597617 1.528549 2.143932 8 1 0 -1.443635 -0.120942 -0.199090 9 1 0 0.073583 -0.871900 -0.703114 10 1 0 -0.823305 -1.528576 0.666592 11 1 0 1.397929 -0.604469 2.714191 12 1 0 1.740729 -1.252176 1.130884 13 1 0 0.501684 1.252114 0.595762 14 1 0 -0.415878 0.604473 1.930889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530252 0.000000 3 C 2.575464 1.546871 0.000000 4 C 3.783755 2.575460 1.530283 0.000000 5 H 4.626550 3.526314 2.182830 1.092961 0.000000 6 H 3.827292 2.842835 2.175422 1.093672 1.766346 7 H 4.270655 2.838620 2.180595 1.093867 1.765117 8 H 1.092965 2.182794 3.526308 4.626547 5.556935 9 H 1.093669 2.175407 2.842920 3.827353 4.595163 10 H 1.093870 2.180585 2.838604 4.270650 4.954020 11 H 3.196346 2.179910 1.093947 2.140003 2.473817 12 H 2.553505 2.167559 1.095207 2.164551 2.510242 13 H 2.164519 1.095196 2.167520 2.553430 3.631543 14 H 2.139969 1.093951 2.179910 3.196340 4.098262 6 7 8 9 10 6 H 0.000000 7 H 1.764009 0.000000 8 H 4.595102 4.954018 0.000000 9 H 3.614013 4.498730 1.766331 0.000000 10 H 4.498672 4.819881 1.765120 1.764009 0.000000 11 H 3.058979 2.512810 4.098230 3.674695 3.159195 12 H 2.526294 3.081064 3.631624 2.507496 2.620349 13 H 2.507306 2.620340 2.510247 2.526220 3.081047 14 H 3.674601 3.159186 2.473726 3.058958 2.512836 11 12 13 14 11 H 0.000000 12 H 1.744677 0.000000 13 H 2.955994 2.844830 0.000000 14 H 2.316247 2.956029 1.744684 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7987244 3.6753450 3.5870947 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4004808068 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.29D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003125 -0.000429 -0.007402 Rot= 1.000000 0.000032 -0.000006 -0.000080 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504343596 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748132 0.000464326 -0.000975224 2 6 -0.000834645 -0.000385537 0.001681200 3 6 -0.000645634 0.000386972 0.001756327 4 6 0.000187064 -0.000471648 -0.001209759 5 1 -0.000025643 0.000006492 -0.000014555 6 1 0.000341599 0.000262422 -0.000014726 7 1 -0.000333098 -0.000263952 0.000022297 8 1 0.000028928 -0.000007935 0.000009968 9 1 -0.000221804 -0.000259394 -0.000257304 10 1 0.000211756 0.000265262 0.000258143 11 1 -0.001594162 -0.001299193 -0.000184056 12 1 0.001726458 0.001031964 -0.000502194 13 1 -0.000818638 -0.001029577 -0.001602825 14 1 0.001229686 0.001299799 0.001032707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756327 RMS 0.000825659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410646 RMS 0.000583165 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00280 0.01275 0.03696 0.04008 Eigenvalues --- 0.04592 0.04680 0.05038 0.05494 0.05589 Eigenvalues --- 0.07114 0.08234 0.10076 0.12248 0.12632 Eigenvalues --- 0.13359 0.14603 0.15100 0.15890 0.17133 Eigenvalues --- 0.20577 0.22792 0.27168 0.29533 0.30032 Eigenvalues --- 0.32706 0.33616 0.33721 0.33842 0.34071 Eigenvalues --- 0.34178 0.34303 0.34362 0.34915 0.35150 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.65407724D-04 EMin= 2.60616843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01637940 RMS(Int)= 0.00027931 Iteration 2 RMS(Cart)= 0.00026678 RMS(Int)= 0.00008267 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008267 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89176 -0.00007 0.00000 0.00043 0.00043 2.89219 R2 2.06540 -0.00003 0.00000 -0.00013 -0.00013 2.06528 R3 2.06673 0.00015 0.00000 -0.00021 -0.00021 2.06653 R4 2.06711 -0.00016 0.00000 0.00003 0.00003 2.06715 R5 2.92316 -0.00020 0.00000 -0.00222 -0.00222 2.92094 R6 2.06962 -0.00032 0.00000 -0.00013 -0.00013 2.06949 R7 2.06727 0.00037 0.00000 0.00011 0.00011 2.06738 R8 2.89182 -0.00008 0.00000 -0.00080 -0.00080 2.89102 R9 2.06726 0.00037 0.00000 0.00022 0.00022 2.06748 R10 2.06964 -0.00032 0.00000 0.00031 0.00031 2.06995 R11 2.06540 -0.00003 0.00000 -0.00004 -0.00004 2.06536 R12 2.06674 0.00015 0.00000 0.00011 0.00011 2.06685 R13 2.06711 -0.00016 0.00000 0.00045 0.00045 2.06756 A1 1.94681 -0.00001 0.00000 0.00120 0.00120 1.94801 A2 1.93574 0.00070 0.00000 -0.00242 -0.00242 1.93332 A3 1.94276 -0.00069 0.00000 0.00058 0.00058 1.94334 A4 1.88077 -0.00023 0.00000 0.00069 0.00069 1.88146 A5 1.87864 0.00023 0.00000 -0.00019 -0.00019 1.87845 A6 1.87604 -0.00001 0.00000 0.00018 0.00018 1.87622 A7 1.98343 -0.00014 0.00000 -0.00096 -0.00114 1.98230 A8 1.91910 -0.00133 0.00000 -0.02636 -0.02634 1.89276 A9 1.88699 0.00141 0.00000 0.02724 0.02727 1.91426 A10 1.90327 0.00108 0.00000 -0.00009 -0.00031 1.90297 A11 1.92141 -0.00101 0.00000 -0.00033 -0.00050 1.92091 A12 1.84452 -0.00001 0.00000 0.00062 0.00083 1.84535 A13 1.98340 -0.00014 0.00000 0.00109 0.00093 1.98433 A14 1.92142 -0.00101 0.00000 -0.00090 -0.00109 1.92033 A15 1.90332 0.00107 0.00000 0.00007 -0.00009 1.90322 A16 1.88700 0.00141 0.00000 0.02563 0.02566 1.91266 A17 1.91910 -0.00133 0.00000 -0.02603 -0.02599 1.89311 A18 1.84450 -0.00001 0.00000 0.00006 0.00025 1.84475 A19 1.94683 -0.00001 0.00000 0.00009 0.00009 1.94691 A20 1.93573 0.00071 0.00000 0.00045 0.00045 1.93618 A21 1.94273 -0.00069 0.00000 0.00132 0.00132 1.94405 A22 1.88079 -0.00023 0.00000 -0.00042 -0.00042 1.88037 A23 1.87865 0.00023 0.00000 -0.00060 -0.00060 1.87804 A24 1.87604 -0.00001 0.00000 -0.00095 -0.00095 1.87510 D1 3.13068 -0.00034 0.00000 0.00940 0.00939 3.14007 D2 -1.01363 -0.00004 0.00000 -0.01120 -0.01108 -1.02471 D3 0.99215 0.00002 0.00000 -0.00937 -0.00948 0.98266 D4 -1.05590 -0.00016 0.00000 0.00943 0.00942 -1.04648 D5 1.08297 0.00014 0.00000 -0.01117 -0.01105 1.07192 D6 3.08874 0.00020 0.00000 -0.00934 -0.00945 3.07929 D7 1.03202 -0.00015 0.00000 0.00842 0.00841 1.04043 D8 -3.11230 0.00015 0.00000 -0.01218 -0.01205 -3.12435 D9 -1.10652 0.00021 0.00000 -0.01035 -0.01046 -1.11698 D10 2.32477 -0.00081 0.00000 0.00000 0.00001 2.32478 D11 -1.83897 0.00017 0.00000 0.03328 0.03327 -1.80570 D12 0.17720 0.00021 0.00000 0.03289 0.03291 0.21011 D13 0.17720 0.00021 0.00000 0.03487 0.03489 0.21209 D14 2.29664 0.00119 0.00000 0.06815 0.06815 2.36479 D15 -1.97037 0.00123 0.00000 0.06776 0.06779 -1.90259 D16 -1.83897 0.00017 0.00000 0.03436 0.03434 -1.80463 D17 0.28047 0.00115 0.00000 0.06764 0.06761 0.34807 D18 2.29664 0.00119 0.00000 0.06725 0.06724 2.36389 D19 3.13079 -0.00034 0.00000 0.00418 0.00419 3.13498 D20 -1.05577 -0.00016 0.00000 0.00401 0.00402 -1.05175 D21 1.03212 -0.00015 0.00000 0.00399 0.00400 1.03612 D22 0.99226 0.00002 0.00000 -0.01405 -0.01416 0.97810 D23 3.08888 0.00020 0.00000 -0.01422 -0.01434 3.07455 D24 -1.10641 0.00021 0.00000 -0.01424 -0.01436 -1.12076 D25 -1.01350 -0.00004 0.00000 -0.01450 -0.01439 -1.02789 D26 1.08313 0.00014 0.00000 -0.01467 -0.01456 1.06856 D27 -3.11216 0.00015 0.00000 -0.01469 -0.01459 -3.12675 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.057028 0.001800 NO RMS Displacement 0.016394 0.001200 NO Predicted change in Energy=-2.391052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533161 -0.602368 0.171545 2 6 0 0.244787 0.318425 1.114573 3 6 0 1.538880 -0.317547 1.671380 4 6 0 2.759006 0.601992 1.592518 5 1 0 3.651369 0.120843 2.000809 6 1 0 2.973916 0.878132 0.556274 7 1 0 2.597285 1.528315 2.151832 8 1 0 -1.441325 -0.122205 -0.201423 9 1 0 0.077889 -0.878518 -0.692300 10 1 0 -0.830016 -1.527701 0.673766 11 1 0 1.384922 -0.634647 2.707104 12 1 0 1.757340 -1.232780 1.110607 13 1 0 0.501908 1.233762 0.571111 14 1 0 -0.402503 0.634296 1.938038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530479 0.000000 3 C 2.573710 1.545695 0.000000 4 C 3.782593 2.574905 1.529862 0.000000 5 H 4.623800 3.525514 2.182502 1.092940 0.000000 6 H 3.826158 2.841322 2.175417 1.093728 1.766100 7 H 4.273294 2.841476 2.181344 1.094103 1.764902 8 H 1.092897 2.183798 3.525220 4.624442 5.553776 9 H 1.093558 2.173780 2.834813 3.821084 4.584900 10 H 1.093888 2.181214 2.841017 4.273263 4.955961 11 H 3.179488 2.178166 1.094065 2.158630 2.491265 12 H 2.554536 2.166579 1.095373 2.145218 2.492408 13 H 2.145319 1.095128 2.166210 2.556736 3.633418 14 H 2.160302 1.094008 2.178550 3.180498 4.086741 6 7 8 9 10 6 H 0.000000 7 H 1.763631 0.000000 8 H 4.590113 4.957056 0.000000 9 H 3.609948 4.497698 1.766630 0.000000 10 H 4.502414 4.823931 1.764957 1.764048 0.000000 11 H 3.072372 2.540976 4.087762 3.650172 3.136552 12 H 2.498658 3.068110 3.631289 2.489283 2.640496 13 H 2.497503 2.641221 2.492310 2.497544 3.067611 14 H 3.656355 3.137469 2.495743 3.072142 2.540744 11 12 13 14 11 H 0.000000 12 H 1.745067 0.000000 13 H 2.972059 2.819751 0.000000 14 H 2.323051 2.972462 1.745224 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7959221 3.6789012 3.5907392 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4361790814 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.44D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002892 -0.000969 0.005243 Rot= 1.000000 0.000061 -0.000073 -0.000224 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504584094 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796837 -0.000617303 0.001567186 2 6 0.001083317 0.001013168 -0.001519039 3 6 0.000177246 -0.001279896 -0.001587464 4 6 -0.000215455 0.000998310 0.001609377 5 1 -0.000015611 -0.000033811 0.000018101 6 1 -0.000091825 -0.000067405 0.000041512 7 1 -0.000038308 -0.000127649 -0.000001843 8 1 0.000011632 0.000063011 0.000030724 9 1 -0.000102480 -0.000051097 -0.000059104 10 1 0.000003857 -0.000013422 -0.000002681 11 1 -0.000083901 -0.000093949 -0.000031946 12 1 0.000024250 0.000062233 -0.000011760 13 1 -0.000000903 0.000089837 -0.000072293 14 1 0.000045017 0.000057974 0.000019230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609377 RMS 0.000615261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724251 RMS 0.000373834 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-04 DEPred=-2.39D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 9.3113D-01 5.0139D-01 Trust test= 1.01D+00 RLast= 1.67D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00280 0.01280 0.03690 0.04003 Eigenvalues --- 0.04588 0.04674 0.05038 0.05490 0.05592 Eigenvalues --- 0.07104 0.08236 0.10016 0.12214 0.12607 Eigenvalues --- 0.13384 0.14591 0.15134 0.15816 0.17130 Eigenvalues --- 0.20569 0.22718 0.27173 0.29518 0.30036 Eigenvalues --- 0.32712 0.33618 0.33711 0.33843 0.34071 Eigenvalues --- 0.34179 0.34304 0.34362 0.34916 0.35143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24734204D-06 EMin= 2.61398888D-03 Quartic linear search produced a step of 0.03318. Iteration 1 RMS(Cart)= 0.00180192 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89219 -0.00012 0.00001 -0.00061 -0.00059 2.89159 R2 2.06528 0.00001 -0.00000 0.00007 0.00006 2.06534 R3 2.06653 0.00000 -0.00001 -0.00004 -0.00005 2.06647 R4 2.06715 0.00001 0.00000 0.00009 0.00009 2.06724 R5 2.92094 0.00003 -0.00007 0.00020 0.00012 2.92106 R6 2.06949 0.00011 -0.00000 0.00042 0.00042 2.06991 R7 2.06738 0.00000 0.00000 -0.00000 0.00000 2.06738 R8 2.89102 0.00009 -0.00003 0.00046 0.00043 2.89145 R9 2.06748 0.00001 0.00001 -0.00005 -0.00005 2.06744 R10 2.06995 -0.00004 0.00001 -0.00007 -0.00006 2.06990 R11 2.06536 0.00001 -0.00000 0.00002 0.00002 2.06538 R12 2.06685 -0.00007 0.00000 -0.00030 -0.00030 2.06655 R13 2.06756 -0.00010 0.00001 -0.00032 -0.00030 2.06725 A1 1.94801 -0.00014 0.00004 -0.00114 -0.00110 1.94691 A2 1.93332 0.00020 -0.00008 0.00150 0.00142 1.93474 A3 1.94334 -0.00000 0.00002 0.00020 0.00022 1.94355 A4 1.88146 -0.00004 0.00002 -0.00027 -0.00025 1.88121 A5 1.87845 0.00004 -0.00001 -0.00022 -0.00023 1.87823 A6 1.87622 -0.00007 0.00001 -0.00009 -0.00009 1.87613 A7 1.98230 0.00016 -0.00004 0.00104 0.00100 1.98329 A8 1.89276 0.00064 -0.00087 0.00028 -0.00059 1.89217 A9 1.91426 -0.00071 0.00090 -0.00042 0.00049 1.91475 A10 1.90297 -0.00003 -0.00001 -0.00006 -0.00008 1.90289 A11 1.92091 -0.00006 -0.00002 -0.00037 -0.00040 1.92052 A12 1.84535 0.00000 0.00003 -0.00057 -0.00054 1.84482 A13 1.98433 -0.00014 0.00003 -0.00086 -0.00083 1.98349 A14 1.92033 0.00003 -0.00004 0.00027 0.00023 1.92056 A15 1.90322 0.00002 -0.00000 -0.00033 -0.00034 1.90289 A16 1.91266 -0.00056 0.00085 0.00106 0.00191 1.91457 A17 1.89311 0.00071 -0.00086 -0.00005 -0.00091 1.89220 A18 1.84475 -0.00004 0.00001 -0.00006 -0.00005 1.84471 A19 1.94691 -0.00002 0.00000 0.00001 0.00002 1.94693 A20 1.93618 -0.00011 0.00001 -0.00116 -0.00114 1.93503 A21 1.94405 -0.00008 0.00004 -0.00044 -0.00039 1.94366 A22 1.88037 0.00007 -0.00001 0.00068 0.00067 1.88104 A23 1.87804 0.00005 -0.00002 0.00020 0.00018 1.87823 A24 1.87510 0.00010 -0.00003 0.00080 0.00076 1.87586 D1 3.14007 -0.00036 0.00031 -0.00343 -0.00312 3.13696 D2 -1.02471 0.00016 -0.00037 -0.00263 -0.00299 -1.02770 D3 0.98266 0.00014 -0.00031 -0.00337 -0.00369 0.97897 D4 -1.04648 -0.00036 0.00031 -0.00352 -0.00321 -1.04969 D5 1.07192 0.00016 -0.00037 -0.00272 -0.00308 1.06884 D6 3.07929 0.00014 -0.00031 -0.00346 -0.00378 3.07551 D7 1.04043 -0.00032 0.00028 -0.00250 -0.00222 1.03820 D8 -3.12435 0.00020 -0.00040 -0.00170 -0.00210 -3.12645 D9 -1.11698 0.00018 -0.00035 -0.00245 -0.00280 -1.11978 D10 2.32478 0.00172 0.00000 0.00000 -0.00000 2.32478 D11 -1.80570 0.00091 0.00110 0.00098 0.00208 -1.80363 D12 0.21011 0.00090 0.00109 0.00087 0.00196 0.21207 D13 0.21209 0.00082 0.00116 -0.00100 0.00015 0.21224 D14 2.36479 0.00000 0.00226 -0.00003 0.00223 2.36702 D15 -1.90259 -0.00001 0.00225 -0.00014 0.00211 -1.90047 D16 -1.80463 0.00087 0.00114 -0.00008 0.00106 -1.80356 D17 0.34807 0.00005 0.00224 0.00090 0.00314 0.35122 D18 2.36389 0.00004 0.00223 0.00079 0.00302 2.36691 D19 3.13498 -0.00031 0.00014 0.00387 0.00401 3.13899 D20 -1.05175 -0.00030 0.00013 0.00396 0.00409 -1.04766 D21 1.03612 -0.00030 0.00013 0.00390 0.00403 1.04015 D22 0.97810 0.00018 -0.00047 0.00332 0.00285 0.98095 D23 3.07455 0.00019 -0.00048 0.00341 0.00293 3.07748 D24 -1.12076 0.00019 -0.00048 0.00335 0.00287 -1.11789 D25 -1.02789 0.00014 -0.00048 0.00285 0.00238 -1.02551 D26 1.06856 0.00014 -0.00048 0.00294 0.00246 1.07102 D27 -3.12675 0.00014 -0.00048 0.00288 0.00240 -3.12435 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005830 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-1.369654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532830 -0.602598 0.171374 2 6 0 0.245506 0.317985 1.113777 3 6 0 1.538937 -0.317680 1.672653 4 6 0 2.758923 0.602360 1.593016 5 1 0 3.652142 0.120744 1.998907 6 1 0 2.970831 0.879541 0.556598 7 1 0 2.597687 1.527476 2.154153 8 1 0 -1.441642 -0.121899 -0.199411 9 1 0 0.076045 -0.878455 -0.694065 10 1 0 -0.829168 -1.528229 0.673453 11 1 0 1.383544 -0.635247 2.707992 12 1 0 1.758360 -1.232634 1.111858 13 1 0 0.503584 1.232546 0.569018 14 1 0 -0.401624 0.636091 1.936508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530164 0.000000 3 C 2.574341 1.545760 0.000000 4 C 3.782674 2.574451 1.530092 0.000000 5 H 4.623536 3.525269 2.182726 1.092951 0.000000 6 H 3.823712 2.837814 2.174680 1.093571 1.766412 7 H 4.274198 2.842183 2.181146 1.093943 1.764900 8 H 1.092929 2.182758 3.525167 4.624077 5.553208 9 H 1.093531 2.174506 2.838287 3.823792 4.586826 10 H 1.093934 2.181127 2.841083 4.273102 4.955611 11 H 3.179306 2.178371 1.094040 2.160210 2.494165 12 H 2.555583 2.166367 1.095343 2.144724 2.490964 13 H 2.144767 1.095349 2.166372 2.555828 3.632369 14 H 2.160385 1.094009 2.178320 3.179336 4.086869 6 7 8 9 10 6 H 0.000000 7 H 1.763870 0.000000 8 H 4.587412 4.957407 0.000000 9 H 3.610332 4.501059 1.766475 0.000000 10 H 4.500111 4.824225 1.764874 1.764007 0.000000 11 H 3.072875 2.541309 4.086343 3.652765 3.135739 12 H 2.497935 3.067419 3.632240 2.493388 2.640999 13 H 2.492403 2.642897 2.491768 2.496897 3.067411 14 H 3.651968 3.136527 2.493659 3.072772 2.542121 11 12 13 14 11 H 0.000000 12 H 1.744994 0.000000 13 H 2.972910 2.818909 0.000000 14 H 2.323427 2.972829 1.745047 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7965768 3.6788522 3.5906641 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4364954874 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.45D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000685 -0.000478 -0.000137 Rot= 1.000000 0.000074 0.000094 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504585474 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001034653 -0.000713288 0.001596238 2 6 0.001259475 0.001257803 -0.001476586 3 6 0.000204924 -0.001281757 -0.001910112 4 6 -0.000392087 0.000767732 0.001823409 5 1 -0.000012061 -0.000009157 0.000000450 6 1 -0.000003509 -0.000014223 0.000001764 7 1 -0.000008028 -0.000009294 -0.000005260 8 1 0.000005025 0.000015544 -0.000011744 9 1 -0.000007945 -0.000013461 -0.000012237 10 1 0.000008570 0.000001996 -0.000006742 11 1 -0.000000783 -0.000005989 -0.000004174 12 1 -0.000008922 0.000001936 -0.000009423 13 1 0.000004607 -0.000004739 0.000011699 14 1 -0.000014613 0.000006898 0.000002718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910112 RMS 0.000670457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820051 RMS 0.000388939 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 38 out of 101 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= -1.38D-06 DEPred=-1.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 9.3113D-01 4.5199D-02 Trust test= 1.01D+00 RLast= 1.51D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.00287 0.01255 0.03697 0.03992 Eigenvalues --- 0.04587 0.04628 0.05066 0.05496 0.05595 Eigenvalues --- 0.07092 0.08232 0.10106 0.12212 0.12484 Eigenvalues --- 0.13126 0.14351 0.15143 0.15373 0.17112 Eigenvalues --- 0.20760 0.22442 0.27155 0.29471 0.29993 Eigenvalues --- 0.32734 0.33607 0.33672 0.33830 0.34075 Eigenvalues --- 0.34169 0.34335 0.34350 0.34958 0.35167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.61185176D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82267 0.17733 Iteration 1 RMS(Cart)= 0.00043449 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89159 -0.00001 0.00011 -0.00018 -0.00008 2.89151 R2 2.06534 0.00001 -0.00001 0.00003 0.00002 2.06536 R3 2.06647 0.00001 0.00001 0.00002 0.00003 2.06650 R4 2.06724 -0.00001 -0.00002 0.00000 -0.00001 2.06722 R5 2.92106 0.00000 -0.00002 0.00001 -0.00001 2.92105 R6 2.06991 -0.00001 -0.00007 0.00007 -0.00001 2.06990 R7 2.06738 0.00001 -0.00000 0.00004 0.00004 2.06741 R8 2.89145 0.00002 -0.00008 0.00014 0.00006 2.89152 R9 2.06744 -0.00000 0.00001 -0.00002 -0.00001 2.06743 R10 2.06990 0.00000 0.00001 0.00000 0.00001 2.06991 R11 2.06538 -0.00001 -0.00000 -0.00001 -0.00002 2.06536 R12 2.06655 -0.00001 0.00005 -0.00008 -0.00003 2.06652 R13 2.06725 -0.00001 0.00005 -0.00008 -0.00003 2.06722 A1 1.94691 -0.00001 0.00020 -0.00030 -0.00011 1.94680 A2 1.93474 0.00002 -0.00025 0.00042 0.00017 1.93491 A3 1.94355 0.00000 -0.00004 0.00008 0.00005 1.94360 A4 1.88121 -0.00001 0.00004 -0.00015 -0.00010 1.88111 A5 1.87823 0.00001 0.00004 0.00005 0.00009 1.87832 A6 1.87613 -0.00001 0.00002 -0.00012 -0.00010 1.87603 A7 1.98329 0.00003 -0.00018 0.00038 0.00020 1.98349 A8 1.89217 0.00073 0.00011 -0.00011 -0.00001 1.89216 A9 1.91475 -0.00074 -0.00009 0.00003 -0.00005 1.91470 A10 1.90289 -0.00004 0.00001 -0.00014 -0.00013 1.90276 A11 1.92052 0.00003 0.00007 -0.00002 0.00005 1.92057 A12 1.84482 -0.00000 0.00010 -0.00018 -0.00008 1.84474 A13 1.98349 0.00001 0.00015 -0.00007 0.00007 1.98357 A14 1.92056 0.00002 -0.00004 0.00005 0.00001 1.92057 A15 1.90289 -0.00003 0.00006 -0.00018 -0.00012 1.90277 A16 1.91457 -0.00072 -0.00034 0.00042 0.00008 1.91465 A17 1.89220 0.00073 0.00016 -0.00021 -0.00005 1.89215 A18 1.84471 -0.00000 0.00001 -0.00001 -0.00000 1.84470 A19 1.94693 -0.00002 -0.00000 -0.00016 -0.00016 1.94677 A20 1.93503 -0.00001 0.00020 -0.00027 -0.00007 1.93497 A21 1.94366 -0.00001 0.00007 -0.00010 -0.00003 1.94364 A22 1.88104 0.00001 -0.00012 0.00018 0.00006 1.88110 A23 1.87823 0.00001 -0.00003 0.00013 0.00010 1.87832 A24 1.87586 0.00001 -0.00014 0.00025 0.00011 1.87597 D1 3.13696 -0.00033 0.00055 0.00027 0.00083 3.13778 D2 -1.02770 0.00017 0.00053 0.00026 0.00079 -1.02691 D3 0.97897 0.00017 0.00065 0.00000 0.00066 0.97963 D4 -1.04969 -0.00033 0.00057 0.00017 0.00074 -1.04895 D5 1.06884 0.00016 0.00055 0.00015 0.00070 1.06954 D6 3.07551 0.00017 0.00067 -0.00010 0.00057 3.07608 D7 1.03820 -0.00033 0.00039 0.00036 0.00075 1.03896 D8 -3.12645 0.00016 0.00037 0.00034 0.00071 -3.12573 D9 -1.11978 0.00017 0.00050 0.00009 0.00058 -1.11920 D10 2.32478 0.00182 0.00000 0.00000 0.00000 2.32478 D11 -1.80363 0.00090 -0.00037 0.00054 0.00017 -1.80346 D12 0.21207 0.00090 -0.00035 0.00045 0.00010 0.21217 D13 0.21224 0.00089 -0.00003 -0.00000 -0.00003 0.21221 D14 2.36702 -0.00002 -0.00040 0.00053 0.00014 2.36716 D15 -1.90047 -0.00003 -0.00037 0.00044 0.00007 -1.90041 D16 -1.80356 0.00090 -0.00019 0.00030 0.00011 -1.80345 D17 0.35122 -0.00002 -0.00056 0.00084 0.00028 0.35150 D18 2.36691 -0.00002 -0.00054 0.00075 0.00021 2.36712 D19 3.13899 -0.00034 -0.00071 -0.00009 -0.00080 3.13819 D20 -1.04766 -0.00034 -0.00073 -0.00015 -0.00087 -1.04854 D21 1.04015 -0.00034 -0.00072 -0.00008 -0.00080 1.03935 D22 0.98095 0.00017 -0.00050 -0.00042 -0.00092 0.98002 D23 3.07748 0.00017 -0.00052 -0.00048 -0.00100 3.07648 D24 -1.11789 0.00017 -0.00051 -0.00041 -0.00092 -1.11881 D25 -1.02551 0.00016 -0.00042 -0.00051 -0.00094 -1.02644 D26 1.07102 0.00015 -0.00044 -0.00058 -0.00101 1.07001 D27 -3.12435 0.00016 -0.00043 -0.00051 -0.00093 -3.12528 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.971664D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5302 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5458 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,14) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0953 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5495 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8527 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3575 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7855 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6144 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6342 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.4133 -DE/DX = 0.0007 ! ! A9 A(1,2,14) 109.7073 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 109.0275 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0376 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7003 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6459 -DE/DX = 0.0 ! ! A14 A(2,3,11) 110.0398 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.0274 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6968 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 108.4152 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 105.6939 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5508 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8693 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3636 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7755 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6144 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4789 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.7343 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -58.8827 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 56.0909 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.1427 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 61.2403 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 176.2139 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 59.4848 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -179.1322 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.1586 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 133.2001 -DE/DX = 0.0018 ! ! D11 D(1,2,3,11) -103.3401 -DE/DX = 0.0009 ! ! D12 D(1,2,3,12) 12.1504 -DE/DX = 0.0009 ! ! D13 D(13,2,3,4) 12.1605 -DE/DX = 0.0009 ! ! D14 D(13,2,3,11) 135.6203 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -108.8891 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -103.3365 -DE/DX = 0.0009 ! ! D17 D(14,2,3,11) 20.1232 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 135.6138 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.8508 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.0267 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.5962 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 56.2042 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 176.3266 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.0505 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -58.7572 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 61.3652 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -179.0119 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00915995 RMS(Int)= 0.00636903 Iteration 2 RMS(Cart)= 0.00006100 RMS(Int)= 0.00636893 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636893 Iteration 1 RMS(Cart)= 0.00601211 RMS(Int)= 0.00418819 Iteration 2 RMS(Cart)= 0.00394877 RMS(Int)= 0.00463576 Iteration 3 RMS(Cart)= 0.00259460 RMS(Int)= 0.00532847 Iteration 4 RMS(Cart)= 0.00170528 RMS(Int)= 0.00589856 Iteration 5 RMS(Cart)= 0.00112098 RMS(Int)= 0.00630928 Iteration 6 RMS(Cart)= 0.00073698 RMS(Int)= 0.00659183 Iteration 7 RMS(Cart)= 0.00048455 RMS(Int)= 0.00678231 Iteration 8 RMS(Cart)= 0.00031861 RMS(Int)= 0.00690942 Iteration 9 RMS(Cart)= 0.00020950 RMS(Int)= 0.00699376 Iteration 10 RMS(Cart)= 0.00013776 RMS(Int)= 0.00704953 Iteration 11 RMS(Cart)= 0.00009059 RMS(Int)= 0.00708634 Iteration 12 RMS(Cart)= 0.00005957 RMS(Int)= 0.00711060 Iteration 13 RMS(Cart)= 0.00003917 RMS(Int)= 0.00712658 Iteration 14 RMS(Cart)= 0.00002576 RMS(Int)= 0.00713710 Iteration 15 RMS(Cart)= 0.00001694 RMS(Int)= 0.00714402 Iteration 16 RMS(Cart)= 0.00001114 RMS(Int)= 0.00714857 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00715157 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00715354 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00715483 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715568 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715624 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547236 -0.608536 0.179307 2 6 0 0.258057 0.321575 1.089165 3 6 0 1.548497 -0.321499 1.646465 4 6 0 2.763054 0.608492 1.608824 5 1 0 3.651306 0.125551 2.023924 6 1 0 2.993898 0.906358 0.582213 7 1 0 2.583589 1.521806 2.183616 8 1 0 -1.458643 -0.125834 -0.182438 9 1 0 0.041730 -0.906103 -0.692756 10 1 0 -0.842227 -1.521972 0.704047 11 1 0 1.392756 -0.640765 2.681226 12 1 0 1.762666 -1.236222 1.083253 13 1 0 0.521240 1.236227 0.547010 14 1 0 -0.388391 0.640920 1.911978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530178 0.000000 3 C 2.574304 1.545757 0.000000 4 C 3.805614 2.574370 1.530180 0.000000 5 H 4.644270 3.525101 2.182689 1.092946 0.000000 6 H 3.872578 2.843202 2.174729 1.093592 1.766458 7 H 4.284585 2.836631 2.181219 1.093954 1.764950 8 H 1.092943 2.182707 3.525063 4.644415 5.571607 9 H 1.093582 2.174681 2.843249 3.872580 4.633972 10 H 1.093955 2.181194 2.836345 4.284338 4.964700 11 H 3.166103 2.179059 1.094036 2.142057 2.473931 12 H 2.558662 2.165783 1.095351 2.163324 2.511224 13 H 2.163330 1.095347 2.165772 2.558756 3.634857 14 H 2.142083 1.094028 2.179056 3.166159 4.073977 6 7 8 9 10 6 H 0.000000 7 H 1.763979 0.000000 8 H 4.634138 4.965135 0.000000 9 H 3.691322 4.541949 1.766455 0.000000 10 H 4.541749 4.815591 1.764944 1.764010 0.000000 11 H 3.059918 2.518415 4.073844 3.644095 3.111416 12 H 2.521432 3.080816 3.634800 2.494957 2.647814 13 H 2.494813 2.648267 2.511422 2.521215 3.080805 14 H 3.643983 3.111657 2.473849 3.059889 2.518564 11 12 13 14 11 H 0.000000 12 H 1.744969 0.000000 13 H 2.972796 2.818101 0.000000 14 H 2.325284 2.972792 1.744980 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2445126 3.6632784 3.5551588 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3734571890 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.90D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003215 -0.000414 -0.007453 Rot= 1.000000 0.000014 -0.000018 -0.000090 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504713253 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542680 0.000286973 -0.000634222 2 6 -0.000549515 -0.000113357 0.001403397 3 6 -0.000641430 0.000107950 0.001371745 4 6 0.000095225 -0.000279754 -0.000836207 5 1 -0.000029360 0.000003141 -0.000025445 6 1 0.000343252 0.000264126 -0.000007399 7 1 -0.000336958 -0.000273264 0.000008276 8 1 0.000038528 -0.000000458 0.000002410 9 1 -0.000232232 -0.000268296 -0.000258855 10 1 0.000225332 0.000272664 0.000247951 11 1 -0.001584242 -0.001290200 -0.000244228 12 1 0.001710230 0.001050132 -0.000457416 13 1 -0.000842558 -0.001050647 -0.001558376 14 1 0.001261049 0.001290991 0.000988369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710230 RMS 0.000753725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271109 RMS 0.000563860 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00287 0.01255 0.03706 0.03996 Eigenvalues --- 0.04590 0.04638 0.05062 0.05496 0.05596 Eigenvalues --- 0.07085 0.08228 0.10102 0.12246 0.12507 Eigenvalues --- 0.13126 0.14367 0.15144 0.15356 0.17114 Eigenvalues --- 0.20746 0.22547 0.27152 0.29479 0.30000 Eigenvalues --- 0.32735 0.33606 0.33672 0.33830 0.34075 Eigenvalues --- 0.34169 0.34336 0.34350 0.34959 0.35174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.67371518D-04 EMin= 2.78955777D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01674775 RMS(Int)= 0.00028641 Iteration 2 RMS(Cart)= 0.00027355 RMS(Int)= 0.00008418 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008418 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89162 -0.00010 0.00000 -0.00078 -0.00078 2.89084 R2 2.06536 -0.00003 0.00000 0.00006 0.00006 2.06542 R3 2.06657 0.00015 0.00000 -0.00001 -0.00001 2.06656 R4 2.06727 -0.00017 0.00000 0.00000 0.00000 2.06728 R5 2.92106 -0.00027 0.00000 -0.00226 -0.00226 2.91880 R6 2.06991 -0.00031 0.00000 0.00018 0.00018 2.07009 R7 2.06741 0.00037 0.00000 0.00041 0.00041 2.06782 R8 2.89162 -0.00009 0.00000 0.00002 0.00002 2.89164 R9 2.06743 0.00037 0.00000 0.00015 0.00015 2.06758 R10 2.06991 -0.00031 0.00000 0.00031 0.00031 2.07022 R11 2.06537 -0.00004 0.00000 -0.00017 -0.00017 2.06520 R12 2.06659 0.00015 0.00000 -0.00033 -0.00033 2.06626 R13 2.06727 -0.00017 0.00000 -0.00010 -0.00010 2.06718 A1 1.94680 -0.00002 0.00000 -0.00065 -0.00065 1.94615 A2 1.93492 0.00072 0.00000 0.00039 0.00039 1.93531 A3 1.94361 -0.00070 0.00000 0.00091 0.00091 1.94452 A4 1.88110 -0.00024 0.00000 -0.00040 -0.00040 1.88070 A5 1.87829 0.00024 0.00000 0.00033 0.00033 1.87862 A6 1.87605 -0.00001 0.00000 -0.00063 -0.00063 1.87542 A7 1.98324 -0.00016 0.00000 0.00125 0.00108 1.98432 A8 1.91741 -0.00116 0.00000 -0.02597 -0.02594 1.89147 A9 1.88984 0.00127 0.00000 0.02650 0.02652 1.91636 A10 1.90208 0.00106 0.00000 -0.00090 -0.00107 1.90101 A11 1.92151 -0.00100 0.00000 -0.00078 -0.00099 1.92053 A12 1.84470 -0.00001 0.00000 -0.00028 -0.00008 1.84462 A13 1.98331 -0.00018 0.00000 0.00064 0.00046 1.98378 A14 1.92151 -0.00100 0.00000 -0.00109 -0.00130 1.92021 A15 1.90209 0.00107 0.00000 -0.00085 -0.00104 1.90105 A16 1.88980 0.00127 0.00000 0.02721 0.02724 1.91704 A17 1.91739 -0.00116 0.00000 -0.02616 -0.02613 1.89126 A18 1.84467 -0.00001 0.00000 0.00015 0.00035 1.84502 A19 1.94677 -0.00001 0.00000 -0.00101 -0.00101 1.94576 A20 1.93497 0.00071 0.00000 -0.00093 -0.00093 1.93404 A21 1.94364 -0.00070 0.00000 0.00053 0.00053 1.94417 A22 1.88109 -0.00023 0.00000 0.00054 0.00054 1.88163 A23 1.87830 0.00024 0.00000 0.00036 0.00036 1.87866 A24 1.87599 -0.00000 0.00000 0.00061 0.00061 1.87660 D1 3.12613 -0.00040 0.00000 0.01256 0.01257 3.13870 D2 -1.02114 -0.00001 0.00000 -0.00713 -0.00703 -1.02817 D3 0.98551 0.00007 0.00000 -0.00666 -0.00678 0.97873 D4 -1.06061 -0.00023 0.00000 0.01187 0.01189 -1.04872 D5 1.07530 0.00017 0.00000 -0.00782 -0.00771 1.06759 D6 3.08196 0.00024 0.00000 -0.00735 -0.00747 3.07449 D7 1.02733 -0.00022 0.00000 0.01195 0.01196 1.03929 D8 -3.11994 0.00018 0.00000 -0.00774 -0.00763 -3.12758 D9 -1.11329 0.00025 0.00000 -0.00727 -0.00739 -1.12068 D10 2.38761 -0.00043 0.00000 0.00000 0.00001 2.38761 D11 -1.77251 0.00035 0.00000 0.03492 0.03490 -1.73761 D12 0.24321 0.00039 0.00000 0.03400 0.03402 0.27723 D13 0.24325 0.00039 0.00000 0.03337 0.03338 0.27664 D14 2.36632 0.00118 0.00000 0.06828 0.06827 2.43460 D15 -1.90114 0.00122 0.00000 0.06736 0.06739 -1.83375 D16 -1.77250 0.00035 0.00000 0.03465 0.03464 -1.73786 D17 0.35057 0.00114 0.00000 0.06957 0.06953 0.42010 D18 2.36629 0.00118 0.00000 0.06865 0.06864 2.43493 D19 3.12654 -0.00040 0.00000 0.00385 0.00386 3.13040 D20 -1.06020 -0.00023 0.00000 0.00323 0.00324 -1.05696 D21 1.02773 -0.00022 0.00000 0.00373 0.00374 1.03146 D22 0.98591 0.00007 0.00000 -0.01508 -0.01520 0.97071 D23 3.08236 0.00024 0.00000 -0.01570 -0.01582 3.06654 D24 -1.11290 0.00025 0.00000 -0.01520 -0.01532 -1.12823 D25 -1.02068 -0.00001 0.00000 -0.01635 -0.01624 -1.03691 D26 1.07577 0.00017 0.00000 -0.01697 -0.01686 1.05891 D27 -3.11949 0.00017 0.00000 -0.01648 -0.01636 -3.13585 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.059571 0.001800 NO RMS Displacement 0.016766 0.001200 NO Predicted change in Energy=-2.404284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548599 -0.610235 0.184624 2 6 0 0.256233 0.319614 1.094461 3 6 0 1.547220 -0.320672 1.650391 4 6 0 2.760334 0.611221 1.612846 5 1 0 3.649739 0.127195 2.023958 6 1 0 2.987537 0.912026 0.586468 7 1 0 2.581590 1.522390 2.191158 8 1 0 -1.454299 -0.123207 -0.185647 9 1 0 0.043762 -0.916127 -0.682236 10 1 0 -0.852886 -1.519413 0.711449 11 1 0 1.380618 -0.672289 2.672987 12 1 0 1.781199 -1.215567 1.063393 13 1 0 0.521686 1.216240 0.523853 14 1 0 -0.373841 0.668824 1.918128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529765 0.000000 3 C 2.573865 1.544562 0.000000 4 C 3.805366 2.573767 1.530189 0.000000 5 H 4.642521 3.523758 2.181908 1.092857 0.000000 6 H 3.870790 2.840603 2.173934 1.093415 1.766592 7 H 4.286299 2.838432 2.181566 1.093902 1.765068 8 H 1.092972 2.181901 3.524081 4.640807 5.567429 9 H 1.093576 2.174592 2.838327 3.870394 4.627642 10 H 1.093956 2.181482 2.842376 4.290393 4.970677 11 H 3.149235 2.177121 1.094117 2.162154 2.491851 12 H 2.562542 2.164086 1.095514 2.144238 2.493419 13 H 2.143968 1.095443 2.164003 2.561932 3.636076 14 H 2.161381 1.094243 2.177443 3.149534 4.061251 6 7 8 9 10 6 H 0.000000 7 H 1.764190 0.000000 8 H 4.625773 4.964433 0.000000 9 H 3.690198 4.543493 1.766213 0.000000 10 H 4.547127 4.820553 1.765182 1.763601 0.000000 11 H 3.073402 2.547765 4.063254 3.619967 3.090921 12 H 2.491858 3.067391 3.636179 2.481042 2.674807 13 H 2.485335 2.667741 2.490387 2.496007 3.067317 14 H 3.623717 3.088316 2.494108 3.073817 2.544393 11 12 13 14 11 H 0.000000 12 H 1.745397 0.000000 13 H 2.987152 2.791265 0.000000 14 H 2.333778 2.987591 1.745174 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2535377 3.6653037 3.5574836 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4047548011 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.05D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002415 -0.001280 0.005537 Rot= 1.000000 -0.000002 -0.000099 -0.000329 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504949523 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001196957 -0.000866360 0.001683040 2 6 0.001561007 0.001589742 -0.001617301 3 6 0.000131381 -0.001479441 -0.002286067 4 6 -0.000712447 0.000593810 0.002119207 5 1 0.000066876 0.000053536 -0.000007212 6 1 0.000024124 0.000063689 -0.000010521 7 1 0.000034797 0.000035375 0.000021979 8 1 -0.000018460 -0.000067638 0.000058372 9 1 0.000039689 0.000073138 0.000049903 10 1 -0.000041073 0.000000696 0.000022741 11 1 0.000008363 -0.000008005 0.000022949 12 1 0.000050918 0.000002590 0.000027562 13 1 -0.000012987 0.000010884 -0.000078674 14 1 0.000064771 -0.000002016 -0.000005976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286067 RMS 0.000778103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107879 RMS 0.000452919 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-2.40D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 9.3113D-01 5.0729D-01 Trust test= 9.83D-01 RLast= 1.69D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00288 0.01285 0.03694 0.03989 Eigenvalues --- 0.04586 0.04628 0.05063 0.05497 0.05600 Eigenvalues --- 0.07098 0.08231 0.10039 0.12210 0.12484 Eigenvalues --- 0.13127 0.14366 0.15115 0.15381 0.17109 Eigenvalues --- 0.20725 0.22432 0.27152 0.29473 0.29972 Eigenvalues --- 0.32747 0.33609 0.33674 0.33829 0.34074 Eigenvalues --- 0.34169 0.34339 0.34350 0.34959 0.35167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72361371D-06 EMin= 2.79792809D-03 Quartic linear search produced a step of 0.01006. Iteration 1 RMS(Cart)= 0.00197196 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89084 0.00009 -0.00001 0.00046 0.00045 2.89128 R2 2.06542 -0.00004 0.00000 -0.00010 -0.00010 2.06531 R3 2.06656 -0.00004 -0.00000 -0.00013 -0.00013 2.06642 R4 2.06728 0.00002 0.00000 0.00004 0.00004 2.06731 R5 2.91880 -0.00007 -0.00002 -0.00020 -0.00022 2.91858 R6 2.07009 0.00005 0.00000 0.00007 0.00007 2.07016 R7 2.06782 -0.00004 0.00000 -0.00013 -0.00012 2.06770 R8 2.89164 -0.00006 0.00000 -0.00022 -0.00022 2.89142 R9 2.06758 0.00002 0.00000 0.00005 0.00005 2.06763 R10 2.07022 -0.00001 0.00000 -0.00002 -0.00002 2.07020 R11 2.06520 0.00003 -0.00000 0.00009 0.00008 2.06528 R12 2.06626 0.00003 -0.00000 0.00014 0.00014 2.06639 R13 2.06718 0.00004 -0.00000 0.00014 0.00013 2.06731 A1 1.94615 0.00006 -0.00001 0.00043 0.00043 1.94658 A2 1.93531 -0.00012 0.00000 -0.00091 -0.00090 1.93440 A3 1.94452 0.00001 0.00001 -0.00006 -0.00005 1.94447 A4 1.88070 0.00005 -0.00000 0.00047 0.00046 1.88116 A5 1.87862 -0.00005 0.00000 -0.00043 -0.00042 1.87820 A6 1.87542 0.00006 -0.00001 0.00052 0.00052 1.87594 A7 1.98432 -0.00014 0.00001 -0.00082 -0.00081 1.98350 A8 1.89147 0.00084 -0.00026 -0.00030 -0.00056 1.89091 A9 1.91636 -0.00075 0.00027 0.00040 0.00066 1.91703 A10 1.90101 0.00007 -0.00001 0.00039 0.00038 1.90139 A11 1.92053 0.00003 -0.00001 0.00008 0.00007 1.92060 A12 1.84462 -0.00002 -0.00000 0.00033 0.00033 1.84495 A13 1.98378 -0.00012 0.00000 -0.00063 -0.00063 1.98315 A14 1.92021 0.00008 -0.00001 0.00039 0.00038 1.92059 A15 1.90105 0.00004 -0.00001 0.00043 0.00042 1.90147 A16 1.91704 -0.00081 0.00027 -0.00014 0.00014 1.91718 A17 1.89126 0.00086 -0.00026 0.00002 -0.00025 1.89102 A18 1.84502 -0.00003 0.00000 -0.00003 -0.00002 1.84500 A19 1.94576 0.00010 -0.00001 0.00097 0.00096 1.94672 A20 1.93404 0.00005 -0.00001 0.00019 0.00018 1.93422 A21 1.94417 0.00002 0.00001 0.00015 0.00015 1.94432 A22 1.88163 -0.00006 0.00001 -0.00037 -0.00037 1.88126 A23 1.87866 -0.00007 0.00000 -0.00048 -0.00048 1.87818 A24 1.87660 -0.00005 0.00001 -0.00054 -0.00054 1.87606 D1 3.13870 -0.00044 0.00013 -0.00402 -0.00389 3.13481 D2 -1.02817 0.00016 -0.00007 -0.00427 -0.00434 -1.03251 D3 0.97873 0.00020 -0.00007 -0.00383 -0.00390 0.97483 D4 -1.04872 -0.00042 0.00012 -0.00375 -0.00363 -1.05235 D5 1.06759 0.00018 -0.00008 -0.00400 -0.00408 1.06352 D6 3.07449 0.00022 -0.00008 -0.00356 -0.00364 3.07085 D7 1.03929 -0.00042 0.00012 -0.00373 -0.00361 1.03568 D8 -3.12758 0.00018 -0.00008 -0.00399 -0.00406 -3.13164 D9 -1.12068 0.00022 -0.00007 -0.00355 -0.00362 -1.12430 D10 2.38761 0.00211 0.00000 0.00000 -0.00000 2.38761 D11 -1.73761 0.00102 0.00035 -0.00034 0.00001 -1.73760 D12 0.27723 0.00106 0.00034 0.00009 0.00043 0.27766 D13 0.27664 0.00107 0.00034 0.00065 0.00098 0.27762 D14 2.43460 -0.00001 0.00069 0.00031 0.00100 2.43559 D15 -1.83375 0.00002 0.00068 0.00074 0.00141 -1.83234 D16 -1.73786 0.00104 0.00035 -0.00002 0.00033 -1.73753 D17 0.42010 -0.00005 0.00070 -0.00035 0.00035 0.42044 D18 2.43493 -0.00001 0.00069 0.00007 0.00076 2.43570 D19 3.13040 -0.00039 0.00004 0.00366 0.00370 3.13410 D20 -1.05696 -0.00037 0.00003 0.00397 0.00400 -1.05295 D21 1.03146 -0.00039 0.00004 0.00351 0.00355 1.03501 D22 0.97071 0.00020 -0.00015 0.00371 0.00355 0.97427 D23 3.06654 0.00023 -0.00016 0.00402 0.00386 3.07040 D24 -1.12823 0.00021 -0.00015 0.00356 0.00340 -1.12482 D25 -1.03691 0.00020 -0.00016 0.00381 0.00364 -1.03327 D26 1.05891 0.00022 -0.00017 0.00412 0.00395 1.06286 D27 -3.13585 0.00020 -0.00016 0.00366 0.00350 -3.13236 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005350 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-8.779558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548175 -0.610393 0.184540 2 6 0 0.256418 0.320379 1.094045 3 6 0 1.546396 -0.320726 1.651047 4 6 0 2.759821 0.610553 1.613005 5 1 0 3.650382 0.126090 2.021208 6 1 0 2.985135 0.913705 0.586823 7 1 0 2.582773 1.520816 2.193396 8 1 0 -1.455486 -0.125229 -0.184069 9 1 0 0.044207 -0.914015 -0.683013 10 1 0 -0.850055 -1.520498 0.711188 11 1 0 1.379328 -0.671560 2.673866 12 1 0 1.780384 -1.216111 1.064822 13 1 0 0.522737 1.215842 0.521945 14 1 0 -0.373570 0.671146 1.917030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530002 0.000000 3 C 2.573282 1.544445 0.000000 4 C 3.804479 2.573042 1.530074 0.000000 5 H 4.641512 3.523687 2.182525 1.092901 0.000000 6 H 3.868978 2.838170 2.174020 1.093488 1.766451 7 H 4.287236 2.839287 2.181627 1.093974 1.764851 8 H 1.092918 2.182374 3.523800 4.641084 5.567431 9 H 1.093505 2.174098 2.838381 3.869182 4.625919 10 H 1.093975 2.181671 2.840029 4.287873 4.968031 11 H 3.148929 2.177316 1.094145 2.162175 2.493971 12 H 2.562026 2.164285 1.095502 2.143946 2.492603 13 H 2.143788 1.095481 2.164207 2.561509 3.635590 14 H 2.162025 1.094178 2.177344 3.148689 4.062035 6 7 8 9 10 6 H 0.000000 7 H 1.763960 0.000000 8 H 4.625232 4.966824 0.000000 9 H 3.688103 4.543837 1.766411 0.000000 10 H 4.544171 4.819838 1.764881 1.763894 0.000000 11 H 3.073667 2.546693 4.062319 3.620769 3.089166 12 H 2.493196 3.067292 3.636015 2.482036 2.671501 13 H 2.481714 2.670301 2.492046 2.493433 3.067234 14 H 3.620661 3.088411 2.493866 3.073679 2.546447 11 12 13 14 11 H 0.000000 12 H 1.745395 0.000000 13 H 2.987775 2.791198 0.000000 14 H 2.334162 2.987895 1.745372 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2449628 3.6668483 3.5588172 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4122629030 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.05D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000162 -0.000117 -0.000241 Rot= 1.000000 0.000085 0.000086 0.000072 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504950480 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187928 -0.000797803 0.001838666 2 6 0.001462534 0.001437600 -0.001738950 3 6 0.000266352 -0.001417256 -0.002290243 4 6 -0.000556658 0.000761755 0.002143817 5 1 0.000005334 -0.000000404 0.000008488 6 1 0.000000921 0.000008990 0.000005121 7 1 0.000006196 0.000007081 0.000004611 8 1 -0.000008441 -0.000011089 0.000010054 9 1 0.000000856 0.000007345 0.000011114 10 1 -0.000008379 -0.000002944 0.000007912 11 1 -0.000006964 0.000006116 0.000002708 12 1 0.000003893 -0.000000715 0.000002960 13 1 -0.000000781 0.000009188 -0.000006449 14 1 0.000023066 -0.000007865 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290243 RMS 0.000778745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143952 RMS 0.000458148 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 39 out of 101 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= -9.56D-07 DEPred=-8.78D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.64D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00283 0.01314 0.03695 0.03974 Eigenvalues --- 0.04587 0.04609 0.05013 0.05501 0.05601 Eigenvalues --- 0.07144 0.08200 0.09864 0.12075 0.12352 Eigenvalues --- 0.13008 0.14241 0.15143 0.15421 0.17140 Eigenvalues --- 0.20889 0.22419 0.27053 0.29463 0.29882 Eigenvalues --- 0.32682 0.33605 0.33677 0.33831 0.34074 Eigenvalues --- 0.34166 0.34284 0.34357 0.34925 0.35134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.20527680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10865 -0.10865 Iteration 1 RMS(Cart)= 0.00033437 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 0.00001 0.00005 0.00002 0.00007 2.89135 R2 2.06531 -0.00000 -0.00001 0.00000 -0.00001 2.06531 R3 2.06642 -0.00001 -0.00001 -0.00002 -0.00003 2.06639 R4 2.06731 0.00001 0.00000 0.00002 0.00002 2.06734 R5 2.91858 -0.00002 -0.00002 -0.00002 -0.00004 2.91853 R6 2.07016 0.00001 0.00001 0.00002 0.00002 2.07018 R7 2.06770 -0.00002 -0.00001 -0.00004 -0.00005 2.06765 R8 2.89142 -0.00001 -0.00002 -0.00004 -0.00006 2.89136 R9 2.06763 0.00000 0.00001 0.00000 0.00001 2.06764 R10 2.07020 -0.00000 -0.00000 -0.00000 -0.00001 2.07019 R11 2.06528 0.00001 0.00001 0.00002 0.00003 2.06531 R12 2.06639 -0.00000 0.00001 -0.00002 -0.00000 2.06639 R13 2.06731 0.00001 0.00001 0.00002 0.00003 2.06734 A1 1.94658 0.00001 0.00005 0.00007 0.00011 1.94669 A2 1.93440 -0.00001 -0.00010 0.00001 -0.00009 1.93431 A3 1.94447 -0.00000 -0.00001 -0.00007 -0.00008 1.94439 A4 1.88116 0.00001 0.00005 0.00006 0.00011 1.88127 A5 1.87820 -0.00001 -0.00005 -0.00007 -0.00012 1.87808 A6 1.87594 0.00001 0.00006 0.00002 0.00007 1.87601 A7 1.98350 -0.00003 -0.00009 -0.00008 -0.00016 1.98334 A8 1.89091 0.00087 -0.00006 0.00009 0.00003 1.89094 A9 1.91703 -0.00083 0.00007 0.00007 0.00014 1.91716 A10 1.90139 -0.00000 0.00004 0.00009 0.00013 1.90152 A11 1.92060 0.00003 0.00001 -0.00019 -0.00018 1.92042 A12 1.84495 -0.00001 0.00004 0.00003 0.00006 1.84501 A13 1.98315 0.00002 -0.00007 0.00019 0.00013 1.98327 A14 1.92059 0.00002 0.00004 -0.00017 -0.00013 1.92046 A15 1.90147 -0.00002 0.00005 0.00002 0.00006 1.90154 A16 1.91718 -0.00085 0.00002 -0.00008 -0.00006 1.91712 A17 1.89102 0.00085 -0.00003 0.00002 -0.00001 1.89101 A18 1.84500 -0.00000 -0.00000 0.00001 0.00001 1.84500 A19 1.94672 -0.00000 0.00010 -0.00008 0.00002 1.94674 A20 1.93422 0.00001 0.00002 0.00009 0.00011 1.93433 A21 1.94432 0.00001 0.00002 -0.00000 0.00002 1.94434 A22 1.88126 -0.00000 -0.00004 0.00006 0.00002 1.88128 A23 1.87818 -0.00001 -0.00005 -0.00004 -0.00009 1.87808 A24 1.87606 -0.00001 -0.00006 -0.00002 -0.00008 1.87599 D1 3.13481 -0.00041 -0.00042 -0.00038 -0.00080 3.13401 D2 -1.03251 0.00018 -0.00047 -0.00025 -0.00072 -1.03323 D3 0.97483 0.00021 -0.00042 -0.00013 -0.00055 0.97428 D4 -1.05235 -0.00040 -0.00039 -0.00026 -0.00065 -1.05300 D5 1.06352 0.00019 -0.00044 -0.00013 -0.00057 1.06295 D6 3.07085 0.00022 -0.00040 -0.00001 -0.00040 3.07045 D7 1.03568 -0.00040 -0.00039 -0.00028 -0.00067 1.03501 D8 -3.13164 0.00019 -0.00044 -0.00015 -0.00059 -3.13223 D9 -1.12430 0.00022 -0.00039 -0.00003 -0.00042 -1.12472 D10 2.38761 0.00214 -0.00000 0.00000 -0.00000 2.38761 D11 -1.73760 0.00106 0.00000 -0.00009 -0.00009 -1.73769 D12 0.27766 0.00106 0.00005 -0.00016 -0.00012 0.27754 D13 0.27762 0.00106 0.00011 -0.00013 -0.00002 0.27759 D14 2.43559 -0.00003 0.00011 -0.00022 -0.00011 2.43548 D15 -1.83234 -0.00003 0.00015 -0.00029 -0.00014 -1.83248 D16 -1.73753 0.00106 0.00004 -0.00011 -0.00007 -1.73761 D17 0.42044 -0.00003 0.00004 -0.00020 -0.00017 0.42028 D18 2.43570 -0.00003 0.00008 -0.00027 -0.00019 2.43551 D19 3.13410 -0.00040 0.00040 -0.00032 0.00009 3.13419 D20 -1.05295 -0.00040 0.00043 -0.00024 0.00020 -1.05276 D21 1.03501 -0.00040 0.00039 -0.00021 0.00018 1.03519 D22 0.97427 0.00021 0.00039 -0.00017 0.00021 0.97448 D23 3.07040 0.00021 0.00042 -0.00009 0.00032 3.07072 D24 -1.12482 0.00021 0.00037 -0.00006 0.00031 -1.12451 D25 -1.03327 0.00019 0.00040 -0.00015 0.00024 -1.03303 D26 1.06286 0.00020 0.00043 -0.00008 0.00035 1.06321 D27 -3.13236 0.00020 0.00038 -0.00004 0.00034 -3.13202 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-2.389365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5309 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8331 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4102 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7826 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.613 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6464 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3412 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 109.8375 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 108.9416 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0421 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7076 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.626 -DE/DX = 0.0 ! ! A14 A(2,3,11) 110.0418 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9464 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.8462 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.3472 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.7104 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5389 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8229 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4015 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7885 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6115 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4906 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6113 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -59.1585 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.8535 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.2951 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 60.935 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.947 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 59.3402 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -179.4296 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.4176 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 136.8002 -DE/DX = 0.0021 ! ! D11 D(1,2,3,11) -99.5569 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) 15.9086 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) 15.9063 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 139.5492 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -104.9853 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -99.5533 -DE/DX = 0.0011 ! ! D17 D(14,2,3,11) 24.0897 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 139.5552 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5707 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.3299 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 59.3019 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.8213 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.9208 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.4475 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.2021 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.8974 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -179.4709 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00913550 RMS(Int)= 0.00636925 Iteration 2 RMS(Cart)= 0.00006164 RMS(Int)= 0.00636916 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636916 Iteration 1 RMS(Cart)= 0.00599728 RMS(Int)= 0.00418882 Iteration 2 RMS(Cart)= 0.00393967 RMS(Int)= 0.00463640 Iteration 3 RMS(Cart)= 0.00258898 RMS(Int)= 0.00532924 Iteration 4 RMS(Cart)= 0.00170180 RMS(Int)= 0.00589951 Iteration 5 RMS(Cart)= 0.00111882 RMS(Int)= 0.00631040 Iteration 6 RMS(Cart)= 0.00073564 RMS(Int)= 0.00659310 Iteration 7 RMS(Cart)= 0.00048372 RMS(Int)= 0.00678370 Iteration 8 RMS(Cart)= 0.00031809 RMS(Int)= 0.00691090 Iteration 9 RMS(Cart)= 0.00020918 RMS(Int)= 0.00699531 Iteration 10 RMS(Cart)= 0.00013756 RMS(Int)= 0.00705113 Iteration 11 RMS(Cart)= 0.00009046 RMS(Int)= 0.00708798 Iteration 12 RMS(Cart)= 0.00005949 RMS(Int)= 0.00711227 Iteration 13 RMS(Cart)= 0.00003913 RMS(Int)= 0.00712826 Iteration 14 RMS(Cart)= 0.00002573 RMS(Int)= 0.00713879 Iteration 15 RMS(Cart)= 0.00001692 RMS(Int)= 0.00714572 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00715028 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00715328 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715526 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00715655 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715741 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715797 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00715834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561864 -0.615936 0.192800 2 6 0 0.268951 0.324018 1.068824 3 6 0 1.555927 -0.324072 1.624627 4 6 0 2.763224 0.615936 1.628703 5 1 0 3.648858 0.129839 2.045638 6 1 0 3.006991 0.940194 0.613209 7 1 0 2.568125 1.513787 2.222566 8 1 0 -1.472636 -0.129791 -0.165846 9 1 0 0.010117 -0.940042 -0.681033 10 1 0 -0.860325 -1.513864 0.741904 11 1 0 1.388244 -0.675869 2.647019 12 1 0 1.784992 -1.219588 1.036663 13 1 0 0.539943 1.219465 0.498872 14 1 0 -0.360252 0.675922 1.891888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530094 0.000000 3 C 2.573004 1.544423 0.000000 4 C 3.825642 2.572951 1.530098 0.000000 5 H 4.660405 3.523583 2.182578 1.092919 0.000000 6 H 3.915994 2.843258 2.174149 1.093524 1.766500 7 H 4.295638 2.834232 2.181698 1.094017 1.764822 8 H 1.092917 2.182540 3.523596 4.660367 5.584601 9 H 1.093523 2.174130 2.843415 3.916062 4.671168 10 H 1.094014 2.181732 2.834269 4.295646 4.973351 11 H 3.135236 2.177909 1.094150 2.143898 2.474106 12 H 2.565976 2.163824 1.095499 2.162544 2.512564 13 H 2.162489 1.095494 2.163806 2.565881 3.639385 14 H 2.143932 1.094151 2.177879 3.135118 4.049050 6 7 8 9 10 6 H 0.000000 7 H 1.763985 0.000000 8 H 4.671065 4.973290 0.000000 9 H 3.767174 4.582092 1.766487 0.000000 10 H 4.582041 4.807630 1.764820 1.763998 0.000000 11 H 3.060782 2.523267 4.049079 3.611779 3.063946 12 H 2.517390 3.080747 3.639481 2.485721 2.677907 13 H 2.485435 2.677923 2.512532 2.517212 3.080731 14 H 3.611535 3.063782 2.474033 3.060789 2.523430 11 12 13 14 11 H 0.000000 12 H 1.745361 0.000000 13 H 2.987715 2.790760 0.000000 14 H 2.335551 2.987714 1.745361 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6830028 3.6525683 3.5264152 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3549374150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.47D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003314 -0.000336 -0.007730 Rot= 1.000000 0.000041 0.000010 -0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505135329 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396140 0.000157027 -0.000374953 2 6 -0.000332826 0.000088875 0.001188157 3 6 -0.000630573 -0.000091348 0.001053196 4 6 0.000003277 -0.000154768 -0.000546064 5 1 -0.000030870 -0.000000343 -0.000030496 6 1 0.000345260 0.000273224 0.000003462 7 1 -0.000334503 -0.000276780 -0.000003469 8 1 0.000041409 -0.000000798 0.000000583 9 1 -0.000242422 -0.000273847 -0.000249437 10 1 0.000234307 0.000277327 0.000244461 11 1 -0.001578746 -0.001277465 -0.000301636 12 1 0.001700783 0.001064210 -0.000407170 13 1 -0.000871332 -0.001062230 -0.001516660 14 1 0.001300096 0.001276917 0.000940025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700783 RMS 0.000711504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216302 RMS 0.000557728 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00283 0.01312 0.03706 0.03979 Eigenvalues --- 0.04589 0.04618 0.05010 0.05500 0.05600 Eigenvalues --- 0.07137 0.08193 0.09863 0.12133 0.12350 Eigenvalues --- 0.13022 0.14243 0.15143 0.15405 0.17142 Eigenvalues --- 0.20869 0.22520 0.27049 0.29473 0.29888 Eigenvalues --- 0.32683 0.33605 0.33675 0.33831 0.34074 Eigenvalues --- 0.34166 0.34285 0.34357 0.34924 0.35143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.54212295D-04 EMin= 2.72730949D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01600987 RMS(Int)= 0.00026224 Iteration 2 RMS(Cart)= 0.00024870 RMS(Int)= 0.00007788 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007788 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89146 -0.00011 0.00000 -0.00027 -0.00027 2.89119 R2 2.06531 -0.00004 0.00000 -0.00005 -0.00005 2.06526 R3 2.06646 0.00015 0.00000 -0.00022 -0.00022 2.06623 R4 2.06739 -0.00017 0.00000 0.00012 0.00012 2.06751 R5 2.91854 -0.00033 0.00000 -0.00265 -0.00265 2.91588 R6 2.07018 -0.00029 0.00000 0.00030 0.00030 2.07048 R7 2.06765 0.00037 0.00000 0.00011 0.00011 2.06776 R8 2.89147 -0.00011 0.00000 -0.00045 -0.00045 2.89102 R9 2.06764 0.00037 0.00000 0.00025 0.00025 2.06790 R10 2.07019 -0.00030 0.00000 0.00023 0.00023 2.07042 R11 2.06532 -0.00004 0.00000 -0.00001 -0.00001 2.06531 R12 2.06646 0.00015 0.00000 -0.00022 -0.00022 2.06624 R13 2.06739 -0.00017 0.00000 0.00011 0.00011 2.06750 A1 1.94670 -0.00001 0.00000 0.00017 0.00017 1.94687 A2 1.93432 0.00072 0.00000 -0.00035 -0.00035 1.93397 A3 1.94440 -0.00071 0.00000 0.00028 0.00028 1.94468 A4 1.88126 -0.00024 0.00000 0.00030 0.00030 1.88156 A5 1.87806 0.00024 0.00000 -0.00042 -0.00042 1.87763 A6 1.87603 -0.00001 0.00000 0.00002 0.00002 1.87605 A7 1.98310 -0.00021 0.00000 -0.00022 -0.00038 1.98273 A8 1.91620 -0.00102 0.00000 -0.02517 -0.02514 1.89106 A9 1.89231 0.00116 0.00000 0.02673 0.02677 1.91908 A10 1.90086 0.00107 0.00000 0.00019 0.00001 1.90087 A11 1.92139 -0.00099 0.00000 -0.00201 -0.00218 1.91921 A12 1.84495 -0.00001 0.00000 0.00038 0.00057 1.84551 A13 1.98304 -0.00020 0.00000 0.00066 0.00050 1.98354 A14 1.92143 -0.00100 0.00000 -0.00195 -0.00213 1.91929 A15 1.90088 0.00107 0.00000 -0.00007 -0.00023 1.90065 A16 1.89226 0.00116 0.00000 0.02628 0.02631 1.91858 A17 1.91627 -0.00103 0.00000 -0.02543 -0.02540 1.89087 A18 1.84494 -0.00001 0.00000 0.00035 0.00054 1.84548 A19 1.94675 -0.00002 0.00000 -0.00034 -0.00034 1.94641 A20 1.93434 0.00072 0.00000 -0.00010 -0.00010 1.93424 A21 1.94435 -0.00070 0.00000 0.00051 0.00051 1.94486 A22 1.88127 -0.00024 0.00000 0.00034 0.00034 1.88161 A23 1.87805 0.00024 0.00000 -0.00034 -0.00034 1.87772 A24 1.87600 -0.00001 0.00000 -0.00007 -0.00007 1.87593 D1 3.12236 -0.00046 0.00000 0.00725 0.00725 3.12961 D2 -1.02749 0.00002 0.00000 -0.01138 -0.01127 -1.03876 D3 0.98019 0.00010 0.00000 -0.00964 -0.00975 0.97044 D4 -1.06465 -0.00028 0.00000 0.00751 0.00751 -1.05714 D5 1.06868 0.00019 0.00000 -0.01112 -0.01101 1.05767 D6 3.07636 0.00028 0.00000 -0.00938 -0.00949 3.06687 D7 1.02338 -0.00028 0.00000 0.00748 0.00749 1.03087 D8 -3.12647 0.00020 0.00000 -0.01115 -0.01104 -3.13751 D9 -1.11879 0.00028 0.00000 -0.00941 -0.00952 -1.12831 D10 2.45044 -0.00013 0.00000 0.00000 0.00001 2.45045 D11 -1.70673 0.00050 0.00000 0.03311 0.03309 -1.67364 D12 0.30858 0.00054 0.00000 0.03241 0.03242 0.34101 D13 0.30864 0.00054 0.00000 0.03249 0.03250 0.34114 D14 2.43465 0.00117 0.00000 0.06560 0.06559 2.50024 D15 -1.83322 0.00122 0.00000 0.06489 0.06492 -1.76830 D16 -1.70665 0.00049 0.00000 0.03304 0.03302 -1.67363 D17 0.41937 0.00112 0.00000 0.06615 0.06611 0.48547 D18 2.43468 0.00117 0.00000 0.06544 0.06544 2.50012 D19 3.12254 -0.00046 0.00000 0.00724 0.00725 3.12978 D20 -1.06441 -0.00028 0.00000 0.00738 0.00738 -1.05703 D21 1.02357 -0.00028 0.00000 0.00755 0.00756 1.03113 D22 0.98039 0.00010 0.00000 -0.00998 -0.01010 0.97029 D23 3.07662 0.00028 0.00000 -0.00985 -0.00996 3.06666 D24 -1.11858 0.00029 0.00000 -0.00967 -0.00978 -1.12836 D25 -1.02729 0.00002 0.00000 -0.01130 -0.01120 -1.03849 D26 1.06895 0.00019 0.00000 -0.01117 -0.01106 1.05789 D27 -3.12626 0.00020 0.00000 -0.01099 -0.01089 -3.13714 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.053745 0.001800 NO RMS Displacement 0.016027 0.001200 NO Predicted change in Energy=-2.329122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562537 -0.617682 0.197707 2 6 0 0.267151 0.323489 1.073249 3 6 0 1.553542 -0.322834 1.628560 4 6 0 2.760323 0.617453 1.632586 5 1 0 3.647758 0.129057 2.042935 6 1 0 2.999301 0.947503 0.617945 7 1 0 2.568137 1.511977 2.232497 8 1 0 -1.470240 -0.130524 -0.167203 9 1 0 0.012670 -0.947301 -0.671787 10 1 0 -0.866537 -1.512336 0.749236 11 1 0 1.374307 -0.703911 2.638567 12 1 0 1.801554 -1.199402 1.019870 13 1 0 0.539792 1.200147 0.475259 14 1 0 -0.344925 0.704363 1.896413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529954 0.000000 3 C 2.571394 1.543019 0.000000 4 C 3.824373 2.571999 1.529861 0.000000 5 H 4.657152 3.522300 2.182121 1.092912 0.000000 6 H 3.913195 2.839250 2.173780 1.093408 1.766620 7 H 4.298480 2.837410 2.181897 1.094076 1.764647 8 H 1.092889 2.182515 3.522074 4.657936 5.580859 9 H 1.093404 2.173665 2.838282 3.912568 4.662846 10 H 1.094078 2.181854 2.836355 4.297723 4.974604 11 H 3.117145 2.175216 1.094284 2.163109 2.493430 12 H 2.569684 2.162508 1.095621 2.143740 2.493980 13 H 2.143984 1.095653 2.162699 2.570933 3.642018 14 H 2.163506 1.094212 2.175099 3.117646 4.036577 6 7 8 9 10 6 H 0.000000 7 H 1.763891 0.000000 8 H 4.664268 4.976430 0.000000 9 H 3.764792 4.584029 1.766564 0.000000 10 H 4.583967 4.810771 1.764575 1.763967 0.000000 11 H 3.074197 2.549565 4.036405 3.587720 3.040477 12 H 2.491053 3.067521 3.640917 2.474948 2.699978 13 H 2.476564 2.701723 2.494728 2.491005 3.067636 14 H 3.588515 3.041565 2.494369 3.074332 2.549872 11 12 13 14 11 H 0.000000 12 H 1.745918 0.000000 13 H 3.000292 2.765227 0.000000 14 H 2.343029 3.000003 1.745911 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6858878 3.6561898 3.5301835 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3961475271 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.60D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002147 -0.001104 0.004758 Rot= 1.000000 0.000110 0.000002 -0.000202 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505367280 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320641 -0.000798298 0.002135274 2 6 0.001646017 0.001418648 -0.001942157 3 6 0.000292359 -0.001460313 -0.002453813 4 6 -0.000629754 0.000841133 0.002403750 5 1 -0.000001508 0.000014106 -0.000026119 6 1 0.000006966 -0.000006626 -0.000014447 7 1 0.000000453 -0.000011763 -0.000009902 8 1 0.000015316 0.000018052 -0.000007760 9 1 -0.000004694 -0.000002216 -0.000014368 10 1 0.000015019 0.000008585 -0.000014759 11 1 0.000011738 -0.000055329 -0.000005152 12 1 0.000027989 0.000009458 -0.000020059 13 1 -0.000004433 -0.000033038 -0.000028646 14 1 -0.000054827 0.000057600 -0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453813 RMS 0.000853167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333675 RMS 0.000499271 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-2.33D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 9.3113D-01 4.8192D-01 Trust test= 9.96D-01 RLast= 1.61D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00283 0.01309 0.03696 0.03974 Eigenvalues --- 0.04587 0.04609 0.05015 0.05500 0.05601 Eigenvalues --- 0.07155 0.08200 0.09928 0.12072 0.12353 Eigenvalues --- 0.13009 0.14241 0.15168 0.15410 0.17140 Eigenvalues --- 0.20865 0.22420 0.27052 0.29459 0.29876 Eigenvalues --- 0.32671 0.33606 0.33674 0.33831 0.34074 Eigenvalues --- 0.34166 0.34282 0.34356 0.34925 0.35134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.17165480D-07 EMin= 2.72853597D-03 Quartic linear search produced a step of 0.02041. Iteration 1 RMS(Cart)= 0.00080677 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89119 -0.00002 -0.00001 -0.00005 -0.00005 2.89114 R2 2.06526 -0.00000 -0.00000 0.00000 0.00000 2.06526 R3 2.06623 0.00001 -0.00000 0.00002 0.00001 2.06625 R4 2.06751 -0.00002 0.00000 -0.00004 -0.00004 2.06747 R5 2.91588 -0.00001 -0.00005 -0.00011 -0.00016 2.91572 R6 2.07048 -0.00001 0.00001 0.00000 0.00001 2.07049 R7 2.06776 0.00005 0.00000 0.00013 0.00013 2.06789 R8 2.89102 0.00003 -0.00001 0.00018 0.00017 2.89119 R9 2.06790 0.00001 0.00001 0.00000 0.00001 2.06791 R10 2.07042 0.00001 0.00000 0.00007 0.00007 2.07049 R11 2.06531 -0.00002 -0.00000 -0.00006 -0.00006 2.06525 R12 2.06624 0.00001 -0.00000 0.00002 0.00002 2.06626 R13 2.06750 -0.00001 0.00000 -0.00004 -0.00004 2.06747 A1 1.94687 -0.00002 0.00000 -0.00020 -0.00020 1.94667 A2 1.93397 0.00001 -0.00001 0.00001 0.00000 1.93397 A3 1.94468 0.00001 0.00001 0.00021 0.00022 1.94490 A4 1.88156 -0.00000 0.00001 -0.00012 -0.00012 1.88144 A5 1.87763 0.00002 -0.00001 0.00018 0.00017 1.87781 A6 1.87605 -0.00001 0.00000 -0.00008 -0.00008 1.87597 A7 1.98273 0.00001 -0.00001 0.00008 0.00007 1.98280 A8 1.89106 0.00093 -0.00051 -0.00019 -0.00070 1.89036 A9 1.91908 -0.00095 0.00055 -0.00039 0.00016 1.91925 A10 1.90087 -0.00003 0.00000 -0.00032 -0.00033 1.90054 A11 1.91921 0.00008 -0.00004 0.00094 0.00089 1.92010 A12 1.84551 -0.00001 0.00001 -0.00016 -0.00014 1.84537 A13 1.98354 -0.00012 0.00001 -0.00065 -0.00065 1.98289 A14 1.91929 0.00009 -0.00004 0.00076 0.00071 1.92001 A15 1.90065 0.00001 -0.00000 -0.00012 -0.00013 1.90052 A16 1.91858 -0.00089 0.00054 0.00015 0.00069 1.91927 A17 1.89087 0.00096 -0.00052 -0.00002 -0.00054 1.89033 A18 1.84548 -0.00003 0.00001 -0.00010 -0.00009 1.84539 A19 1.94641 0.00002 -0.00001 0.00017 0.00016 1.94657 A20 1.93424 -0.00001 -0.00000 -0.00029 -0.00029 1.93395 A21 1.94486 -0.00000 0.00001 0.00013 0.00014 1.94500 A22 1.88161 -0.00001 0.00001 -0.00013 -0.00012 1.88149 A23 1.87772 -0.00000 -0.00001 0.00008 0.00007 1.87779 A24 1.87593 0.00001 -0.00000 0.00004 0.00004 1.87597 D1 3.12961 -0.00041 0.00015 0.00065 0.00080 3.13041 D2 -1.03876 0.00022 -0.00023 0.00016 -0.00007 -1.03884 D3 0.97044 0.00021 -0.00020 -0.00034 -0.00054 0.96989 D4 -1.05714 -0.00042 0.00015 0.00036 0.00052 -1.05662 D5 1.05767 0.00021 -0.00022 -0.00013 -0.00035 1.05731 D6 3.06687 0.00020 -0.00019 -0.00063 -0.00082 3.06604 D7 1.03087 -0.00042 0.00015 0.00041 0.00056 1.03144 D8 -3.13751 0.00021 -0.00023 -0.00008 -0.00031 -3.13781 D9 -1.12831 0.00020 -0.00019 -0.00058 -0.00078 -1.12908 D10 2.45045 0.00233 0.00000 0.00000 -0.00000 2.45045 D11 -1.67364 0.00116 0.00068 0.00031 0.00098 -1.67265 D12 0.34101 0.00118 0.00066 0.00054 0.00120 0.34221 D13 0.34114 0.00117 0.00066 0.00042 0.00108 0.34222 D14 2.50024 -0.00001 0.00134 0.00073 0.00206 2.50231 D15 -1.76830 0.00001 0.00132 0.00096 0.00228 -1.76601 D16 -1.67363 0.00115 0.00067 0.00027 0.00094 -1.67268 D17 0.48547 -0.00002 0.00135 0.00058 0.00193 0.48740 D18 2.50012 -0.00000 0.00134 0.00081 0.00215 2.50226 D19 3.12978 -0.00041 0.00015 0.00066 0.00081 3.13059 D20 -1.05703 -0.00042 0.00015 0.00041 0.00056 -1.05647 D21 1.03113 -0.00043 0.00015 0.00036 0.00051 1.03164 D22 0.97029 0.00023 -0.00021 0.00002 -0.00019 0.97011 D23 3.06666 0.00022 -0.00020 -0.00023 -0.00043 3.06623 D24 -1.12836 0.00022 -0.00020 -0.00028 -0.00049 -1.12885 D25 -1.03849 0.00021 -0.00023 0.00007 -0.00015 -1.03864 D26 1.05789 0.00020 -0.00023 -0.00018 -0.00040 1.05749 D27 -3.13714 0.00020 -0.00022 -0.00023 -0.00045 -3.13759 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002811 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-2.902629D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562484 -0.617648 0.197968 2 6 0 0.267345 0.323290 1.073578 3 6 0 1.553503 -0.323216 1.628975 4 6 0 2.759957 0.617637 1.632715 5 1 0 3.647917 0.129586 2.042253 6 1 0 2.998090 0.947906 0.617937 7 1 0 2.567790 1.511971 2.232879 8 1 0 -1.469593 -0.129831 -0.167539 9 1 0 0.012885 -0.947790 -0.671230 10 1 0 -0.867313 -1.512046 0.749413 11 1 0 1.374571 -0.705399 2.638622 12 1 0 1.802003 -1.199118 1.019458 13 1 0 0.540609 1.199195 0.474761 14 1 0 -0.344986 0.705464 1.896042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529926 0.000000 3 C 2.571357 1.542932 0.000000 4 C 3.824008 2.571456 1.529950 0.000000 5 H 4.656954 3.521949 2.182292 1.092881 0.000000 6 H 3.912163 2.838085 2.173656 1.093417 1.766522 7 H 4.298227 2.837074 2.182060 1.094056 1.764653 8 H 1.092890 2.182348 3.521928 4.657114 5.580268 9 H 1.093411 2.173649 2.838052 3.912176 4.662316 10 H 1.094057 2.181969 2.836776 4.298006 4.975308 11 H 3.117158 2.175664 1.094289 2.163693 2.494185 12 H 2.569777 2.162367 1.095659 2.143445 2.493785 13 H 2.143443 1.095657 2.162383 2.569936 3.640942 14 H 2.163651 1.094282 2.175723 3.117327 4.036867 6 7 8 9 10 6 H 0.000000 7 H 1.763907 0.000000 8 H 4.662476 4.975739 0.000000 9 H 3.763916 4.583864 1.766495 0.000000 10 H 4.583666 4.810954 1.764671 1.763905 0.000000 11 H 3.074476 2.550515 4.036717 3.587208 3.040696 12 H 2.490292 3.067380 3.640835 2.474375 2.701129 13 H 2.474442 2.701531 2.493947 2.490248 3.067328 14 H 3.587268 3.041081 2.494158 3.074444 2.550477 11 12 13 14 11 H 0.000000 12 H 1.745895 0.000000 13 H 3.000877 2.764003 0.000000 14 H 2.344960 3.000899 1.745877 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6820491 3.6569047 3.5307503 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3997903183 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000052 -0.000107 0.000323 Rot= 1.000000 -0.000013 -0.000002 -0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505367568 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348450 -0.000814940 0.002129900 2 6 0.001605230 0.001441765 -0.002015558 3 6 0.000363131 -0.001433936 -0.002538320 4 6 -0.000637116 0.000805919 0.002436602 5 1 0.000008964 0.000002007 -0.000004593 6 1 0.000002483 -0.000002026 -0.000004559 7 1 -0.000003013 -0.000005235 -0.000002002 8 1 0.000001711 0.000000013 -0.000001981 9 1 0.000002904 0.000002623 -0.000006792 10 1 -0.000000157 0.000003800 -0.000002982 11 1 0.000004389 0.000001791 0.000001046 12 1 -0.000007150 0.000005706 -0.000000288 13 1 0.000003593 -0.000005823 0.000003074 14 1 0.000003479 -0.000001663 0.000006453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538320 RMS 0.000864111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386487 RMS 0.000509975 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 40 out of 101 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= -2.87D-07 DEPred=-2.90D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 5.56D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00273 0.00283 0.01272 0.03696 0.03974 Eigenvalues --- 0.04588 0.04607 0.04995 0.05491 0.05601 Eigenvalues --- 0.07229 0.08224 0.09889 0.12166 0.12356 Eigenvalues --- 0.13006 0.14304 0.15136 0.15230 0.17118 Eigenvalues --- 0.21738 0.22182 0.27030 0.29582 0.30076 Eigenvalues --- 0.32566 0.33601 0.33650 0.33844 0.34080 Eigenvalues --- 0.34172 0.34293 0.34369 0.34927 0.35128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.51107122D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01412 -0.01412 Iteration 1 RMS(Cart)= 0.00007438 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89114 0.00002 -0.00000 0.00005 0.00004 2.89119 R2 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R3 2.06625 0.00001 0.00000 0.00002 0.00002 2.06627 R4 2.06747 -0.00000 -0.00000 -0.00001 -0.00002 2.06745 R5 2.91572 -0.00000 -0.00000 -0.00002 -0.00002 2.91570 R6 2.07049 -0.00001 0.00000 -0.00001 -0.00001 2.07048 R7 2.06789 0.00000 0.00000 0.00001 0.00001 2.06790 R8 2.89119 0.00000 0.00000 0.00000 0.00000 2.89119 R9 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 R10 2.07049 -0.00001 0.00000 -0.00002 -0.00002 2.07048 R11 2.06525 0.00000 -0.00000 0.00001 0.00001 2.06526 R12 2.06626 0.00000 0.00000 0.00001 0.00001 2.06627 R13 2.06747 -0.00000 -0.00000 -0.00001 -0.00001 2.06745 A1 1.94667 0.00000 -0.00000 -0.00002 -0.00002 1.94665 A2 1.93397 -0.00000 0.00000 -0.00003 -0.00003 1.93394 A3 1.94490 0.00000 0.00000 0.00004 0.00004 1.94494 A4 1.88144 -0.00000 -0.00000 -0.00004 -0.00004 1.88140 A5 1.87781 -0.00000 0.00000 0.00002 0.00002 1.87783 A6 1.87597 0.00000 -0.00000 0.00003 0.00002 1.87599 A7 1.98280 0.00003 0.00000 0.00012 0.00013 1.98293 A8 1.89036 0.00095 -0.00001 -0.00002 -0.00003 1.89033 A9 1.91925 -0.00095 0.00000 0.00000 0.00001 1.91925 A10 1.90054 -0.00003 -0.00000 -0.00005 -0.00006 1.90049 A11 1.92010 0.00003 0.00001 -0.00008 -0.00007 1.92003 A12 1.84537 -0.00000 -0.00000 0.00002 0.00002 1.84539 A13 1.98289 0.00001 -0.00001 0.00006 0.00005 1.98294 A14 1.92001 0.00004 0.00001 0.00000 0.00001 1.92002 A15 1.90052 -0.00003 -0.00000 -0.00005 -0.00006 1.90046 A16 1.91927 -0.00095 0.00001 -0.00004 -0.00003 1.91924 A17 1.89033 0.00096 -0.00001 0.00002 0.00001 1.89034 A18 1.84539 -0.00001 -0.00000 0.00001 0.00001 1.84540 A19 1.94657 0.00001 0.00000 0.00007 0.00007 1.94664 A20 1.93395 -0.00000 -0.00000 -0.00002 -0.00002 1.93392 A21 1.94500 -0.00001 0.00000 -0.00004 -0.00004 1.94496 A22 1.88149 -0.00001 -0.00000 -0.00005 -0.00005 1.88144 A23 1.87779 -0.00000 0.00000 0.00002 0.00002 1.87782 A24 1.87597 0.00000 0.00000 0.00001 0.00001 1.87598 D1 3.13041 -0.00044 0.00001 -0.00000 0.00001 3.13042 D2 -1.03884 0.00021 -0.00000 -0.00000 -0.00000 -1.03884 D3 0.96989 0.00023 -0.00001 0.00001 -0.00000 0.96989 D4 -1.05662 -0.00044 0.00001 -0.00008 -0.00007 -1.05670 D5 1.05731 0.00021 -0.00000 -0.00008 -0.00009 1.05723 D6 3.06604 0.00023 -0.00001 -0.00007 -0.00008 3.06596 D7 1.03144 -0.00044 0.00001 -0.00004 -0.00003 1.03140 D8 -3.13781 0.00021 -0.00000 -0.00004 -0.00005 -3.13786 D9 -1.12908 0.00023 -0.00001 -0.00003 -0.00004 -1.12913 D10 2.45045 0.00239 -0.00000 0.00000 0.00000 2.45045 D11 -1.67265 0.00118 0.00001 -0.00001 0.00001 -1.67265 D12 0.34221 0.00118 0.00002 -0.00002 -0.00000 0.34220 D13 0.34222 0.00118 0.00002 -0.00001 0.00000 0.34222 D14 2.50231 -0.00003 0.00003 -0.00002 0.00001 2.50231 D15 -1.76601 -0.00004 0.00003 -0.00004 -0.00000 -1.76602 D16 -1.67268 0.00118 0.00001 0.00004 0.00005 -1.67263 D17 0.48740 -0.00003 0.00003 0.00003 0.00006 0.48746 D18 2.50226 -0.00003 0.00003 0.00002 0.00005 2.50231 D19 3.13059 -0.00044 0.00001 0.00008 0.00010 3.13069 D20 -1.05647 -0.00044 0.00001 0.00006 0.00006 -1.05640 D21 1.03164 -0.00044 0.00001 0.00003 0.00004 1.03168 D22 0.97011 0.00023 -0.00000 0.00007 0.00007 0.97017 D23 3.06623 0.00023 -0.00001 0.00004 0.00004 3.06627 D24 -1.12885 0.00023 -0.00001 0.00002 0.00001 -1.12884 D25 -1.03864 0.00021 -0.00000 0.00007 0.00006 -1.03858 D26 1.05749 0.00021 -0.00001 0.00004 0.00003 1.05752 D27 -3.13759 0.00021 -0.00001 0.00001 0.00001 -3.13759 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-5.718281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5429 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0943 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5359 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8083 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4345 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7987 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5904 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4852 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.606 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3096 -DE/DX = 0.001 ! ! A9 A(1,2,14) 109.9647 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 108.8931 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.0134 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6115 -DE/DX = 0.0 ! ! A14 A(2,3,11) 110.0084 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8918 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.9659 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.3081 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.733 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5302 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8069 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4401 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8014 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5895 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4851 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.3593 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -59.5209 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.5708 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.5401 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 60.5796 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.6713 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 59.0969 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) -179.7834 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.6917 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 140.4002 -DE/DX = 0.0024 ! ! D11 D(1,2,3,11) -95.836 -DE/DX = 0.0012 ! ! D12 D(1,2,3,12) 19.6072 -DE/DX = 0.0012 ! ! D13 D(13,2,3,4) 19.6078 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) 143.3716 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -101.1852 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -95.8378 -DE/DX = 0.0012 ! ! D17 D(14,2,3,11) 27.926 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 143.3692 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.3699 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.531 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 59.1086 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.583 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.6821 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.6783 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.5096 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.5895 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -179.7709 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911185 RMS(Int)= 0.00636960 Iteration 2 RMS(Cart)= 0.00006225 RMS(Int)= 0.00636951 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636951 Iteration 1 RMS(Cart)= 0.00598302 RMS(Int)= 0.00418950 Iteration 2 RMS(Cart)= 0.00393100 RMS(Int)= 0.00463711 Iteration 3 RMS(Cart)= 0.00258369 RMS(Int)= 0.00533008 Iteration 4 RMS(Cart)= 0.00169856 RMS(Int)= 0.00590055 Iteration 5 RMS(Cart)= 0.00111684 RMS(Int)= 0.00631163 Iteration 6 RMS(Cart)= 0.00073442 RMS(Int)= 0.00659449 Iteration 7 RMS(Cart)= 0.00048298 RMS(Int)= 0.00678522 Iteration 8 RMS(Cart)= 0.00031763 RMS(Int)= 0.00691253 Iteration 9 RMS(Cart)= 0.00020890 RMS(Int)= 0.00699701 Iteration 10 RMS(Cart)= 0.00013739 RMS(Int)= 0.00705289 Iteration 11 RMS(Cart)= 0.00009036 RMS(Int)= 0.00708978 Iteration 12 RMS(Cart)= 0.00005943 RMS(Int)= 0.00711410 Iteration 13 RMS(Cart)= 0.00003909 RMS(Int)= 0.00713011 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00714066 Iteration 15 RMS(Cart)= 0.00001691 RMS(Int)= 0.00714760 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00715217 Iteration 17 RMS(Cart)= 0.00000731 RMS(Int)= 0.00715517 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715715 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00715845 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00715930 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00715986 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575705 -0.622726 0.206675 2 6 0 0.279953 0.326370 1.048093 3 6 0 1.563436 -0.326347 1.602383 4 6 0 2.762647 0.622707 1.648311 5 1 0 3.645755 0.133311 2.066672 6 1 0 3.018870 0.973660 0.644897 7 1 0 2.551736 1.504235 2.261033 8 1 0 -1.485868 -0.133430 -0.149141 9 1 0 -0.021070 -0.973506 -0.667960 10 1 0 -0.876886 -1.504347 0.780292 11 1 0 1.384078 -0.709496 2.611588 12 1 0 1.807528 -1.202284 0.991151 13 1 0 0.557530 1.202267 0.451265 14 1 0 -0.331710 0.709585 1.870577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530005 0.000000 3 C 2.571335 1.542921 0.000000 4 C 3.843698 2.571352 1.530007 0.000000 5 H 4.674602 3.521846 2.182408 1.092892 0.000000 6 H 3.957455 2.843100 2.173726 1.093461 1.766526 7 H 4.304095 2.831888 2.182106 1.094076 1.764677 8 H 1.092892 2.182409 3.521833 4.674662 5.595939 9 H 1.093460 2.173737 2.843225 3.957536 4.706258 10 H 1.094076 2.182090 2.831729 4.303954 4.979054 11 H 3.103528 2.176380 1.094289 2.145489 2.474356 12 H 2.575090 2.161831 1.095651 2.162107 2.513889 13 H 2.162092 1.095650 2.161846 2.575141 3.645455 14 H 2.145496 1.094287 2.176387 3.103546 4.023775 6 7 8 9 10 6 H 0.000000 7 H 1.763977 0.000000 8 H 4.706252 4.979270 0.000000 9 H 3.841391 4.619256 1.766504 0.000000 10 H 4.619065 4.795791 1.764686 1.763986 0.000000 11 H 3.061606 2.527235 4.023689 3.577650 3.016189 12 H 2.514354 3.080859 3.645432 2.479669 2.709573 13 H 2.479505 2.709853 2.513971 2.514246 3.080839 14 H 3.577486 3.016319 2.474271 3.061611 2.527337 11 12 13 14 11 H 0.000000 12 H 1.745843 0.000000 13 H 3.000836 2.763302 0.000000 14 H 2.346660 3.000828 1.745832 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1083971 3.6433844 3.5009236 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3451128307 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.02D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003344 -0.000350 -0.007724 Rot= 1.000000 0.000026 0.000001 -0.000059 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505594701 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271214 0.000065703 -0.000169492 2 6 -0.000176397 0.000205156 0.001013492 3 6 -0.000614404 -0.000206195 0.000824177 4 6 -0.000064646 -0.000066909 -0.000317086 5 1 -0.000028472 -0.000000630 -0.000041994 6 1 0.000349911 0.000279073 0.000010690 7 1 -0.000338786 -0.000285662 -0.000018156 8 1 0.000048890 0.000001127 -0.000006263 9 1 -0.000248618 -0.000278218 -0.000246581 10 1 0.000246050 0.000287152 0.000234751 11 1 -0.001563046 -0.001262828 -0.000357050 12 1 0.001685806 0.001076918 -0.000352263 13 1 -0.000900691 -0.001076668 -0.001469129 14 1 0.001333189 0.001261981 0.000894907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685806 RMS 0.000686719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207011 RMS 0.000556837 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00283 0.01272 0.03707 0.03978 Eigenvalues --- 0.04589 0.04615 0.04993 0.05490 0.05601 Eigenvalues --- 0.07224 0.08220 0.09890 0.12227 0.12356 Eigenvalues --- 0.13019 0.14304 0.15128 0.15220 0.17121 Eigenvalues --- 0.21746 0.22255 0.27027 0.29594 0.30083 Eigenvalues --- 0.32566 0.33601 0.33647 0.33844 0.34080 Eigenvalues --- 0.34172 0.34294 0.34370 0.34926 0.35137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.46860452D-04 EMin= 2.72639241D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01616007 RMS(Int)= 0.00026266 Iteration 2 RMS(Cart)= 0.00024995 RMS(Int)= 0.00007777 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007777 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 -0.00012 0.00000 0.00035 0.00035 2.89164 R2 2.06527 -0.00004 0.00000 -0.00014 -0.00014 2.06513 R3 2.06634 0.00016 0.00000 0.00021 0.00021 2.06654 R4 2.06750 -0.00018 0.00000 -0.00020 -0.00020 2.06731 R5 2.91570 -0.00037 0.00000 -0.00318 -0.00318 2.91252 R6 2.07048 -0.00029 0.00000 0.00003 0.00003 2.07050 R7 2.06790 0.00037 0.00000 0.00041 0.00041 2.06831 R8 2.89129 -0.00012 0.00000 -0.00027 -0.00027 2.89102 R9 2.06791 0.00037 0.00000 0.00027 0.00027 2.06817 R10 2.07048 -0.00029 0.00000 0.00001 0.00001 2.07049 R11 2.06527 -0.00004 0.00000 0.00013 0.00013 2.06540 R12 2.06634 0.00016 0.00000 0.00008 0.00008 2.06642 R13 2.06750 -0.00017 0.00000 -0.00017 -0.00017 2.06733 A1 1.94665 -0.00002 0.00000 -0.00038 -0.00038 1.94627 A2 1.93394 0.00073 0.00000 -0.00065 -0.00065 1.93329 A3 1.94495 -0.00071 0.00000 0.00100 0.00100 1.94595 A4 1.88139 -0.00024 0.00000 -0.00052 -0.00052 1.88088 A5 1.87780 0.00025 0.00000 0.00019 0.00019 1.87799 A6 1.87601 -0.00001 0.00000 0.00036 0.00036 1.87638 A7 1.98271 -0.00022 0.00000 0.00175 0.00160 1.98430 A8 1.91561 -0.00093 0.00000 -0.02555 -0.02552 1.89009 A9 1.89440 0.00108 0.00000 0.02639 0.02643 1.92082 A10 1.89984 0.00106 0.00000 -0.00088 -0.00103 1.89881 A11 1.92101 -0.00099 0.00000 -0.00264 -0.00284 1.91818 A12 1.84531 -0.00001 0.00000 0.00066 0.00085 1.84616 A13 1.98272 -0.00022 0.00000 0.00066 0.00050 1.98322 A14 1.92100 -0.00099 0.00000 -0.00146 -0.00164 1.91936 A15 1.89982 0.00106 0.00000 -0.00093 -0.00109 1.89872 A16 1.89438 0.00108 0.00000 0.02582 0.02585 1.92023 A17 1.91562 -0.00092 0.00000 -0.02488 -0.02486 1.89076 A18 1.84532 -0.00001 0.00000 0.00062 0.00080 1.84612 A19 1.94665 -0.00002 0.00000 0.00104 0.00104 1.94769 A20 1.93393 0.00073 0.00000 -0.00055 -0.00055 1.93338 A21 1.94497 -0.00071 0.00000 -0.00015 -0.00015 1.94482 A22 1.88143 -0.00024 0.00000 -0.00073 -0.00073 1.88070 A23 1.87779 0.00025 0.00000 0.00019 0.00019 1.87798 A24 1.87600 -0.00001 0.00000 0.00017 0.00017 1.87617 D1 3.11878 -0.00050 0.00000 0.00884 0.00886 3.12763 D2 -1.03312 0.00004 0.00000 -0.01001 -0.00991 -1.04303 D3 0.97582 0.00013 0.00000 -0.00837 -0.00849 0.96733 D4 -1.06835 -0.00033 0.00000 0.00749 0.00751 -1.06084 D5 1.06294 0.00021 0.00000 -0.01136 -0.01126 1.05168 D6 3.07188 0.00030 0.00000 -0.00972 -0.00984 3.06204 D7 1.01978 -0.00032 0.00000 0.00818 0.00819 1.02797 D8 -3.13212 0.00022 0.00000 -0.01068 -0.01058 3.14049 D9 -1.12318 0.00031 0.00000 -0.00904 -0.00916 -1.13234 D10 2.51327 0.00009 0.00000 0.00000 0.00001 2.51328 D11 -1.64168 0.00060 0.00000 0.03289 0.03287 -1.60881 D12 0.37325 0.00065 0.00000 0.03229 0.03231 0.40556 D13 0.37326 0.00065 0.00000 0.03237 0.03238 0.40565 D14 2.50149 0.00116 0.00000 0.06525 0.06525 2.56674 D15 -1.76676 0.00121 0.00000 0.06466 0.06469 -1.70207 D16 -1.64167 0.00060 0.00000 0.03353 0.03351 -1.60816 D17 0.48656 0.00111 0.00000 0.06642 0.06637 0.55293 D18 2.50149 0.00116 0.00000 0.06582 0.06581 2.56730 D19 3.11904 -0.00050 0.00000 0.01004 0.01005 3.12910 D20 -1.06806 -0.00033 0.00000 0.00945 0.00946 -1.05860 D21 1.02006 -0.00032 0.00000 0.00920 0.00921 1.02926 D22 0.97610 0.00013 0.00000 -0.00752 -0.00762 0.96847 D23 3.07218 0.00030 0.00000 -0.00811 -0.00822 3.06396 D24 -1.12289 0.00031 0.00000 -0.00836 -0.00847 -1.13136 D25 -1.03286 0.00004 0.00000 -0.00914 -0.00904 -1.04190 D26 1.06323 0.00021 0.00000 -0.00974 -0.00964 1.05359 D27 -3.13184 0.00022 0.00000 -0.00999 -0.00989 3.14145 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.052205 0.001800 NO RMS Displacement 0.016181 0.001200 NO Predicted change in Energy=-2.291737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577344 -0.624630 0.211343 2 6 0 0.278725 0.324620 1.052505 3 6 0 1.561438 -0.325341 1.607140 4 6 0 2.759846 0.624514 1.652717 5 1 0 3.646521 0.134028 2.062347 6 1 0 3.009776 0.981990 0.649973 7 1 0 2.551219 1.501781 2.272134 8 1 0 -1.482973 -0.132315 -0.151586 9 1 0 -0.019715 -0.981269 -0.659144 10 1 0 -0.885924 -1.502390 0.786749 11 1 0 1.371354 -0.736811 2.603302 12 1 0 1.824276 -1.181746 0.976303 13 1 0 0.558259 1.180357 0.427963 14 1 0 -0.315163 0.737210 1.874088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530190 0.000000 3 C 2.571422 1.541240 0.000000 4 C 3.843795 2.570243 1.529864 0.000000 5 H 4.673630 3.521102 2.183073 1.092962 0.000000 6 H 3.954877 2.837746 2.173239 1.093504 1.766150 7 H 4.307713 2.835037 2.181803 1.093984 1.764779 8 H 1.092820 2.182247 3.521195 4.672238 5.593223 9 H 1.093568 2.173512 2.840128 3.955907 4.700179 10 H 1.093972 2.182888 2.836911 4.308742 4.984784 11 H 3.087309 2.173809 1.094430 2.164423 2.495472 12 H 2.581341 2.159554 1.095659 2.143689 2.496263 13 H 2.143478 1.095663 2.159619 2.579917 3.647380 14 H 2.165194 1.094501 2.172995 3.085026 4.011759 6 7 8 9 10 6 H 0.000000 7 H 1.764048 0.000000 8 H 4.697761 4.981907 0.000000 9 H 3.840050 4.622514 1.766201 0.000000 10 H 4.622481 4.800559 1.764666 1.764226 0.000000 11 H 3.074768 2.552068 4.012730 3.555051 2.996878 12 H 2.488706 3.067400 3.648470 2.472889 2.735677 13 H 2.469528 2.734259 2.495118 2.487666 3.067821 14 H 3.551562 2.993185 2.494636 3.075342 2.554189 11 12 13 14 11 H 0.000000 12 H 1.746491 0.000000 13 H 3.011438 2.735509 0.000000 14 H 2.355596 3.010915 1.746575 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1268361 3.6446046 3.5028624 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3748078740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.14D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002054 -0.001535 0.005000 Rot= 1.000000 0.000103 0.000018 -0.000227 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505819779 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054224 -0.000699761 0.002213151 2 6 0.001561315 0.001556364 -0.002011507 3 6 0.000442498 -0.001684829 -0.002697941 4 6 -0.000723003 0.000832072 0.002329893 5 1 -0.000141110 -0.000037223 0.000040055 6 1 -0.000025912 0.000027101 0.000064081 7 1 0.000042433 0.000066615 0.000030611 8 1 -0.000024878 0.000013065 0.000044655 9 1 -0.000052788 -0.000021791 0.000107659 10 1 -0.000002735 -0.000032683 0.000041199 11 1 -0.000029235 -0.000053817 -0.000012522 12 1 0.000114825 -0.000092303 -0.000006747 13 1 -0.000056245 0.000085951 -0.000054532 14 1 -0.000050941 0.000041242 -0.000088054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697941 RMS 0.000879248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002510018 RMS 0.000543662 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.29D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 9.3113D-01 4.8074D-01 Trust test= 9.82D-01 RLast= 1.60D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00283 0.01312 0.03693 0.03971 Eigenvalues --- 0.04588 0.04607 0.04979 0.05485 0.05604 Eigenvalues --- 0.07244 0.08226 0.09835 0.12167 0.12357 Eigenvalues --- 0.13007 0.14300 0.15022 0.15321 0.17123 Eigenvalues --- 0.21687 0.22174 0.27038 0.29582 0.30015 Eigenvalues --- 0.32622 0.33614 0.33650 0.33849 0.34083 Eigenvalues --- 0.34173 0.34292 0.34369 0.34927 0.35128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51915262D-06 EMin= 2.72923301D-03 Quartic linear search produced a step of 0.00617. Iteration 1 RMS(Cart)= 0.00114831 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89164 -0.00023 0.00000 -0.00064 -0.00064 2.89100 R2 2.06513 0.00001 -0.00000 0.00004 0.00004 2.06517 R3 2.06654 -0.00010 0.00000 -0.00035 -0.00035 2.06619 R4 2.06731 0.00005 -0.00000 0.00018 0.00018 2.06749 R5 2.91252 0.00004 -0.00002 0.00022 0.00020 2.91272 R6 2.07050 0.00008 0.00000 0.00024 0.00024 2.07075 R7 2.06831 -0.00002 0.00000 -0.00011 -0.00011 2.06820 R8 2.89102 -0.00004 -0.00000 0.00002 0.00002 2.89104 R9 2.06817 0.00001 0.00000 0.00003 0.00003 2.06821 R10 2.07049 0.00010 0.00000 0.00026 0.00026 2.07076 R11 2.06540 -0.00008 0.00000 -0.00025 -0.00025 2.06515 R12 2.06642 -0.00006 0.00000 -0.00023 -0.00023 2.06619 R13 2.06733 0.00006 -0.00000 0.00021 0.00021 2.06754 A1 1.94627 -0.00003 -0.00000 0.00032 0.00031 1.94659 A2 1.93329 0.00005 -0.00000 0.00036 0.00035 1.93364 A3 1.94595 -0.00004 0.00001 -0.00057 -0.00057 1.94538 A4 1.88088 0.00003 -0.00000 0.00057 0.00057 1.88144 A5 1.87799 0.00001 0.00000 -0.00034 -0.00033 1.87766 A6 1.87638 -0.00002 0.00000 -0.00034 -0.00034 1.87604 A7 1.98430 -0.00038 0.00001 -0.00180 -0.00179 1.98251 A8 1.89009 0.00110 -0.00016 0.00023 0.00008 1.89017 A9 1.92082 -0.00093 0.00016 -0.00002 0.00014 1.92097 A10 1.89881 0.00012 -0.00001 0.00074 0.00073 1.89954 A11 1.91818 0.00023 -0.00002 0.00125 0.00123 1.91941 A12 1.84616 -0.00010 0.00001 -0.00031 -0.00030 1.84586 A13 1.98322 -0.00023 0.00000 -0.00100 -0.00100 1.98222 A14 1.91936 0.00007 -0.00001 0.00025 0.00024 1.91960 A15 1.89872 0.00013 -0.00001 0.00091 0.00090 1.89962 A16 1.92023 -0.00088 0.00016 0.00039 0.00055 1.92078 A17 1.89076 0.00101 -0.00015 -0.00022 -0.00037 1.89039 A18 1.84612 -0.00007 0.00000 -0.00026 -0.00026 1.84586 A19 1.94769 -0.00018 0.00001 -0.00107 -0.00106 1.94663 A20 1.93338 0.00005 -0.00000 0.00045 0.00044 1.93382 A21 1.94482 0.00009 -0.00000 0.00039 0.00039 1.94521 A22 1.88070 0.00008 -0.00000 0.00074 0.00073 1.88143 A23 1.87798 0.00001 0.00000 -0.00033 -0.00033 1.87765 A24 1.87617 -0.00005 0.00000 -0.00016 -0.00016 1.87601 D1 3.12763 -0.00049 0.00005 0.00058 0.00063 3.12827 D2 -1.04303 0.00021 -0.00006 0.00051 0.00045 -1.04258 D3 0.96733 0.00021 -0.00005 0.00027 0.00021 0.96754 D4 -1.06084 -0.00044 0.00005 0.00175 0.00180 -1.05904 D5 1.05168 0.00026 -0.00007 0.00168 0.00162 1.05330 D6 3.06204 0.00026 -0.00006 0.00144 0.00138 3.06342 D7 1.02797 -0.00045 0.00005 0.00118 0.00123 1.02921 D8 3.14049 0.00024 -0.00007 0.00112 0.00105 3.14155 D9 -1.13234 0.00024 -0.00006 0.00087 0.00082 -1.13152 D10 2.51328 0.00251 0.00000 0.00000 -0.00000 2.51328 D11 -1.60881 0.00124 0.00020 -0.00003 0.00017 -1.60865 D12 0.40556 0.00128 0.00020 0.00029 0.00049 0.40605 D13 0.40565 0.00127 0.00020 0.00036 0.00056 0.40620 D14 2.56674 0.00000 0.00040 0.00032 0.00072 2.56747 D15 -1.70207 0.00004 0.00040 0.00065 0.00105 -1.70102 D16 -1.60816 0.00119 0.00021 -0.00038 -0.00017 -1.60833 D17 0.55293 -0.00008 0.00041 -0.00041 -0.00000 0.55293 D18 2.56730 -0.00004 0.00041 -0.00008 0.00032 2.56763 D19 3.12910 -0.00052 0.00006 -0.00180 -0.00173 3.12736 D20 -1.05860 -0.00050 0.00006 -0.00127 -0.00121 -1.05981 D21 1.02926 -0.00047 0.00006 -0.00092 -0.00086 1.02841 D22 0.96847 0.00023 -0.00005 -0.00169 -0.00173 0.96674 D23 3.06396 0.00025 -0.00005 -0.00116 -0.00121 3.06275 D24 -1.13136 0.00027 -0.00005 -0.00080 -0.00086 -1.13222 D25 -1.04190 0.00022 -0.00006 -0.00145 -0.00151 -1.04341 D26 1.05359 0.00023 -0.00006 -0.00093 -0.00099 1.05260 D27 3.14145 0.00026 -0.00006 -0.00057 -0.00063 3.14082 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003127 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-1.257669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576376 -0.624221 0.211771 2 6 0 0.278550 0.325504 1.052942 3 6 0 1.561099 -0.325830 1.606635 4 6 0 2.759271 0.624339 1.652140 5 1 0 3.645146 0.133425 2.062642 6 1 0 3.009623 0.981802 0.649630 7 1 0 2.550815 1.501802 2.271536 8 1 0 -1.482137 -0.132738 -0.152021 9 1 0 -0.018060 -0.981949 -0.657596 10 1 0 -0.885104 -1.501503 0.788006 11 1 0 1.371245 -0.738326 2.602437 12 1 0 1.824300 -1.181805 0.975126 13 1 0 0.557731 1.181531 0.428414 14 1 0 -0.315807 0.737971 1.874173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529851 0.000000 3 C 2.569724 1.541345 0.000000 4 C 3.841889 2.569498 1.529872 0.000000 5 H 4.671296 3.519995 2.182226 1.092833 0.000000 6 H 3.953532 2.837630 2.173473 1.093381 1.766419 7 H 4.306034 2.834050 2.182171 1.094095 1.764554 8 H 1.092842 2.182187 3.520148 4.670943 5.591476 9 H 1.093382 2.173327 2.837424 3.953303 4.697109 10 H 1.094068 2.182255 2.834832 4.306670 4.982054 11 H 3.085698 2.174087 1.094449 2.164841 2.494385 12 H 2.580089 2.160412 1.095797 2.143520 2.495597 13 H 2.143332 1.095791 2.160345 2.579680 3.647103 14 H 2.164959 1.094446 2.173943 3.085177 4.011253 6 7 8 9 10 6 H 0.000000 7 H 1.763939 0.000000 8 H 4.696887 4.980969 0.000000 9 H 3.838231 4.620384 1.766433 0.000000 10 H 4.621131 4.798567 1.764545 1.763936 0.000000 11 H 3.075155 2.553244 4.011928 3.552089 2.994280 12 H 2.488400 3.067613 3.647400 2.469821 2.734610 13 H 2.469940 2.733506 2.495048 2.488292 3.067532 14 H 3.552104 2.993136 2.494779 3.075164 2.553254 11 12 13 14 11 H 0.000000 12 H 1.746445 0.000000 13 H 3.012313 2.736503 0.000000 14 H 2.357110 3.012289 1.746434 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1074279 3.6479370 3.5054416 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3920313278 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.13D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000175 0.000385 0.000068 Rot= 1.000000 -0.000036 -0.000034 0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505820997 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001381591 -0.000783616 0.002295463 2 6 0.001663144 0.001395217 -0.002179453 3 6 0.000457763 -0.001386071 -0.002717197 4 6 -0.000720731 0.000782761 0.002591727 5 1 0.000012273 -0.000007561 0.000007781 6 1 -0.000009336 -0.000001358 -0.000000137 7 1 0.000010452 0.000000174 -0.000002374 8 1 -0.000009562 0.000003839 0.000001355 9 1 -0.000007022 -0.000001447 -0.000000001 10 1 -0.000001682 -0.000011025 0.000005007 11 1 -0.000017826 0.000005865 -0.000005391 12 1 0.000001716 0.000004308 -0.000001559 13 1 0.000003021 0.000004315 0.000004790 14 1 -0.000000619 -0.000005401 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717197 RMS 0.000907890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002539948 RMS 0.000542864 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 41 out of 101 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= -1.22D-06 DEPred=-1.26D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 9.3113D-01 1.8969D-02 Trust test= 9.69D-01 RLast= 6.32D-03 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00276 0.00284 0.01317 0.03699 0.03975 Eigenvalues --- 0.04586 0.04607 0.04961 0.05494 0.05594 Eigenvalues --- 0.07285 0.08214 0.09738 0.12086 0.12358 Eigenvalues --- 0.13005 0.14370 0.14891 0.15231 0.16996 Eigenvalues --- 0.21439 0.23137 0.27138 0.29514 0.30219 Eigenvalues --- 0.32528 0.33583 0.33702 0.33827 0.34115 Eigenvalues --- 0.34222 0.34291 0.34424 0.34977 0.35156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.45847786D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81150 0.18850 Iteration 1 RMS(Cart)= 0.00027836 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89100 0.00001 0.00012 -0.00010 0.00003 2.89102 R2 2.06517 0.00001 -0.00001 0.00003 0.00003 2.06520 R3 2.06619 -0.00000 0.00007 -0.00008 -0.00001 2.06618 R4 2.06749 0.00001 -0.00003 0.00007 0.00003 2.06752 R5 2.91272 -0.00001 -0.00004 -0.00000 -0.00004 2.91268 R6 2.07075 0.00000 -0.00005 0.00005 0.00001 2.07075 R7 2.06820 -0.00000 0.00002 -0.00003 -0.00001 2.06820 R8 2.89104 0.00000 -0.00000 -0.00001 -0.00001 2.89103 R9 2.06821 -0.00000 -0.00001 0.00000 -0.00000 2.06820 R10 2.07076 -0.00000 -0.00005 0.00005 -0.00000 2.07075 R11 2.06515 0.00002 0.00005 -0.00001 0.00004 2.06519 R12 2.06619 -0.00000 0.00004 -0.00005 -0.00001 2.06618 R13 2.06754 -0.00000 -0.00004 0.00004 -0.00000 2.06754 A1 1.94659 -0.00000 -0.00006 0.00004 -0.00002 1.94657 A2 1.93364 0.00001 -0.00007 0.00014 0.00007 1.93371 A3 1.94538 -0.00000 0.00011 -0.00013 -0.00002 1.94536 A4 1.88144 -0.00000 -0.00011 0.00012 0.00001 1.88146 A5 1.87766 -0.00000 0.00006 -0.00008 -0.00002 1.87764 A6 1.87604 -0.00000 0.00006 -0.00009 -0.00003 1.87601 A7 1.98251 0.00000 0.00034 -0.00034 -0.00000 1.98251 A8 1.89017 0.00103 -0.00001 0.00008 0.00007 1.89023 A9 1.92097 -0.00101 -0.00003 -0.00003 -0.00006 1.92091 A10 1.89954 -0.00002 -0.00014 0.00020 0.00006 1.89959 A11 1.91941 0.00004 -0.00023 0.00017 -0.00006 1.91935 A12 1.84586 -0.00001 0.00006 -0.00006 -0.00000 1.84586 A13 1.98222 0.00004 0.00019 0.00001 0.00020 1.98242 A14 1.91960 0.00001 -0.00004 -0.00016 -0.00021 1.91939 A15 1.89962 -0.00003 -0.00017 0.00018 0.00001 1.89963 A16 1.92078 -0.00101 -0.00010 0.00016 0.00006 1.92084 A17 1.89039 0.00101 0.00007 -0.00015 -0.00008 1.89031 A18 1.84586 0.00000 0.00005 -0.00004 0.00001 1.84587 A19 1.94663 -0.00000 0.00020 -0.00024 -0.00004 1.94659 A20 1.93382 -0.00001 -0.00008 0.00001 -0.00008 1.93375 A21 1.94521 0.00002 -0.00007 0.00019 0.00012 1.94533 A22 1.88143 0.00001 -0.00014 0.00019 0.00005 1.88148 A23 1.87765 -0.00001 0.00006 -0.00009 -0.00003 1.87762 A24 1.87601 -0.00000 0.00003 -0.00005 -0.00002 1.87599 D1 3.12827 -0.00048 -0.00012 -0.00050 -0.00062 3.12765 D2 -1.04258 0.00022 -0.00009 -0.00042 -0.00050 -1.04308 D3 0.96754 0.00024 -0.00004 -0.00046 -0.00050 0.96704 D4 -1.05904 -0.00047 -0.00034 -0.00023 -0.00057 -1.05961 D5 1.05330 0.00022 -0.00030 -0.00014 -0.00045 1.05285 D6 3.06342 0.00025 -0.00026 -0.00018 -0.00044 3.06297 D7 1.02921 -0.00047 -0.00023 -0.00034 -0.00057 1.02864 D8 3.14155 0.00022 -0.00020 -0.00025 -0.00045 3.14110 D9 -1.13152 0.00025 -0.00015 -0.00029 -0.00044 -1.13196 D10 2.51328 0.00254 0.00000 0.00000 0.00000 2.51328 D11 -1.60865 0.00126 -0.00003 0.00010 0.00006 -1.60858 D12 0.40605 0.00125 -0.00009 0.00006 -0.00004 0.40602 D13 0.40620 0.00125 -0.00010 -0.00002 -0.00013 0.40608 D14 2.56747 -0.00003 -0.00014 0.00007 -0.00006 2.56740 D15 -1.70102 -0.00004 -0.00020 0.00004 -0.00016 -1.70118 D16 -1.60833 0.00125 0.00003 -0.00016 -0.00012 -1.60846 D17 0.55293 -0.00003 0.00000 -0.00006 -0.00006 0.55287 D18 2.56763 -0.00004 -0.00006 -0.00010 -0.00016 2.56747 D19 3.12736 -0.00047 0.00033 -0.00014 0.00019 3.12755 D20 -1.05981 -0.00047 0.00023 -0.00006 0.00017 -1.05964 D21 1.02841 -0.00047 0.00016 0.00001 0.00017 1.02857 D22 0.96674 0.00025 0.00033 -0.00005 0.00027 0.96701 D23 3.06275 0.00025 0.00023 0.00003 0.00026 3.06301 D24 -1.13222 0.00025 0.00016 0.00009 0.00025 -1.13196 D25 -1.04341 0.00023 0.00028 -0.00001 0.00027 -1.04314 D26 1.05260 0.00023 0.00019 0.00007 0.00026 1.05286 D27 3.14082 0.00023 0.00012 0.00013 0.00025 3.14107 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-2.031843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5312 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7897 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4621 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7988 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5819 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5897 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.2985 -DE/DX = 0.001 ! ! A9 A(1,2,14) 110.0633 -DE/DX = -0.001 ! ! A10 A(3,2,13) 108.8354 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9738 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7598 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5731 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.9849 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8403 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.0523 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.3112 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.7601 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5335 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7999 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4521 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7982 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5814 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4876 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.2365 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) -59.7354 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.436 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.6786 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 60.3494 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.5208 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.9693 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) 179.9973 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.8313 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 144.0002 -DE/DX = 0.0025 ! ! D11 D(1,2,3,11) -92.1686 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) 23.265 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) 23.2737 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) 147.105 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -97.4614 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -92.1506 -DE/DX = 0.0012 ! ! D17 D(14,2,3,11) 31.6806 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 147.1142 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1847 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.7228 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.9233 -DE/DX = -0.0005 ! ! D22 D(11,3,4,5) 55.3901 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.4827 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.8713 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.7829 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.3097 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.9557 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00908902 RMS(Int)= 0.00636999 Iteration 2 RMS(Cart)= 0.00006283 RMS(Int)= 0.00636990 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636990 Iteration 1 RMS(Cart)= 0.00596932 RMS(Int)= 0.00419021 Iteration 2 RMS(Cart)= 0.00392276 RMS(Int)= 0.00463784 Iteration 3 RMS(Cart)= 0.00257871 RMS(Int)= 0.00533095 Iteration 4 RMS(Cart)= 0.00169553 RMS(Int)= 0.00590162 Iteration 5 RMS(Cart)= 0.00111499 RMS(Int)= 0.00631289 Iteration 6 RMS(Cart)= 0.00073330 RMS(Int)= 0.00659592 Iteration 7 RMS(Cart)= 0.00048230 RMS(Int)= 0.00678679 Iteration 8 RMS(Cart)= 0.00031722 RMS(Int)= 0.00691420 Iteration 9 RMS(Cart)= 0.00020866 RMS(Int)= 0.00699877 Iteration 10 RMS(Cart)= 0.00013725 RMS(Int)= 0.00705470 Iteration 11 RMS(Cart)= 0.00009028 RMS(Int)= 0.00709163 Iteration 12 RMS(Cart)= 0.00005938 RMS(Int)= 0.00711598 Iteration 13 RMS(Cart)= 0.00003906 RMS(Int)= 0.00713202 Iteration 14 RMS(Cart)= 0.00002569 RMS(Int)= 0.00714258 Iteration 15 RMS(Cart)= 0.00001690 RMS(Int)= 0.00714953 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00715411 Iteration 17 RMS(Cart)= 0.00000731 RMS(Int)= 0.00715712 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00715910 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00716040 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00716126 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716182 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588883 -0.628863 0.220878 2 6 0 0.291117 0.328411 1.027031 3 6 0 1.571191 -0.328510 1.579793 4 6 0 2.761294 0.628886 1.667598 5 1 0 3.642138 0.136431 2.087051 6 1 0 3.029447 1.006734 0.677205 7 1 0 2.533981 1.493204 2.298776 8 1 0 -1.498099 -0.136274 -0.132710 9 1 0 -0.051825 -1.006673 -0.653411 10 1 0 -0.892578 -1.493188 0.819037 11 1 0 1.380681 -0.741716 2.575171 12 1 0 1.830443 -1.184635 0.946857 13 1 0 0.574109 1.184520 0.404325 14 1 0 -0.302723 0.741673 1.848233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529920 0.000000 3 C 2.569588 1.541324 0.000000 4 C 3.859873 2.569511 1.529922 0.000000 5 H 4.687197 3.519921 2.182270 1.092858 0.000000 6 H 3.996964 2.842702 2.173488 1.093414 1.766489 7 H 4.309653 2.829226 2.182325 1.094122 1.764560 8 H 1.092860 2.182252 3.519966 4.687111 5.605688 9 H 1.093413 2.173463 2.842760 3.996971 4.739428 10 H 1.094113 2.182343 2.829379 4.309761 4.982687 11 H 3.071582 2.174640 1.094446 2.146703 2.474589 12 H 2.586322 2.159922 1.095797 2.162131 2.515452 13 H 2.162073 1.095797 2.159897 2.586188 3.652788 14 H 2.146752 1.094442 2.174605 3.071408 3.998159 6 7 8 9 10 6 H 0.000000 7 H 1.763982 0.000000 8 H 4.739314 4.982468 0.000000 9 H 3.913896 4.653083 1.766475 0.000000 10 H 4.653172 4.780113 1.764566 1.763992 0.000000 11 H 3.062317 2.530092 3.998318 3.542036 2.969247 12 H 2.512454 3.081148 3.652905 2.476986 2.743426 13 H 2.476844 2.743233 2.515342 2.512354 3.081117 14 H 3.541881 2.968952 2.474641 3.062334 2.530174 11 12 13 14 11 H 0.000000 12 H 1.746388 0.000000 13 H 3.012228 2.735984 0.000000 14 H 2.358544 3.012232 1.746373 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5159251 3.6355202 3.4784349 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3418791290 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.54D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003426 -0.000276 -0.007872 Rot= 1.000000 0.000033 0.000010 -0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506073964 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204738 0.000017780 -0.000044468 2 6 -0.000091059 0.000249407 0.000908435 3 6 -0.000596219 -0.000248171 0.000690300 4 6 -0.000106421 -0.000015777 -0.000179285 5 1 -0.000023978 -0.000003588 -0.000049928 6 1 0.000351293 0.000285498 0.000019212 7 1 -0.000338616 -0.000295613 -0.000033848 8 1 0.000052411 0.000002054 -0.000014369 9 1 -0.000258639 -0.000285504 -0.000243140 10 1 0.000258998 0.000293632 0.000227808 11 1 -0.001552855 -0.001247797 -0.000412818 12 1 0.001672182 0.001089036 -0.000296554 13 1 -0.000932327 -0.001086626 -0.001417782 14 1 0.001360493 0.001245669 0.000846437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672182 RMS 0.000674230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196157 RMS 0.000558012 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00284 0.01316 0.03711 0.03979 Eigenvalues --- 0.04587 0.04615 0.04960 0.05493 0.05594 Eigenvalues --- 0.07280 0.08210 0.09739 0.12145 0.12357 Eigenvalues --- 0.13018 0.14368 0.14880 0.15228 0.16999 Eigenvalues --- 0.21514 0.23149 0.27137 0.29523 0.30231 Eigenvalues --- 0.32528 0.33583 0.33698 0.33827 0.34115 Eigenvalues --- 0.34221 0.34292 0.34423 0.34976 0.35166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34505568D-04 EMin= 2.75884189D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01573139 RMS(Int)= 0.00024453 Iteration 2 RMS(Cart)= 0.00023097 RMS(Int)= 0.00007242 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007242 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89113 -0.00013 0.00000 -0.00027 -0.00027 2.89086 R2 2.06521 -0.00004 0.00000 -0.00002 -0.00002 2.06519 R3 2.06625 0.00017 0.00000 -0.00015 -0.00015 2.06610 R4 2.06757 -0.00018 0.00000 0.00007 0.00007 2.06764 R5 2.91268 -0.00040 0.00000 -0.00307 -0.00307 2.90961 R6 2.07076 -0.00028 0.00000 0.00026 0.00026 2.07101 R7 2.06820 0.00037 0.00000 0.00029 0.00029 2.06849 R8 2.89113 -0.00012 0.00000 -0.00033 -0.00033 2.89081 R9 2.06820 0.00037 0.00000 0.00031 0.00031 2.06851 R10 2.07076 -0.00028 0.00000 0.00023 0.00023 2.07099 R11 2.06520 -0.00004 0.00000 0.00001 0.00001 2.06521 R12 2.06625 0.00017 0.00000 -0.00014 -0.00014 2.06612 R13 2.06759 -0.00018 0.00000 -0.00000 -0.00000 2.06759 A1 1.94657 -0.00001 0.00000 -0.00010 -0.00010 1.94648 A2 1.93372 0.00074 0.00000 0.00014 0.00014 1.93386 A3 1.94537 -0.00072 0.00000 0.00012 0.00012 1.94549 A4 1.88145 -0.00025 0.00000 0.00003 0.00003 1.88148 A5 1.87761 0.00026 0.00000 -0.00016 -0.00016 1.87745 A6 1.87603 -0.00001 0.00000 -0.00004 -0.00004 1.87599 A7 1.98230 -0.00024 0.00000 -0.00019 -0.00033 1.98197 A8 1.91553 -0.00086 0.00000 -0.02433 -0.02431 1.89123 A9 1.89604 0.00103 0.00000 0.02562 0.02566 1.92170 A10 1.89895 0.00106 0.00000 0.00033 0.00016 1.89912 A11 1.92034 -0.00099 0.00000 -0.00204 -0.00219 1.91815 A12 1.84576 -0.00001 0.00000 0.00044 0.00062 1.84638 A13 1.98221 -0.00022 0.00000 0.00024 0.00010 1.98231 A14 1.92039 -0.00099 0.00000 -0.00235 -0.00252 1.91787 A15 1.89898 0.00106 0.00000 0.00024 0.00008 1.89907 A16 1.89597 0.00103 0.00000 0.02586 0.02590 1.92187 A17 1.91561 -0.00087 0.00000 -0.02465 -0.02462 1.89099 A18 1.84578 -0.00000 0.00000 0.00046 0.00064 1.84642 A19 1.94660 -0.00002 0.00000 -0.00016 -0.00016 1.94644 A20 1.93375 0.00073 0.00000 -0.00013 -0.00013 1.93362 A21 1.94533 -0.00072 0.00000 0.00042 0.00042 1.94575 A22 1.88147 -0.00025 0.00000 0.00010 0.00010 1.88157 A23 1.87759 0.00026 0.00000 -0.00018 -0.00018 1.87741 A24 1.87601 -0.00001 0.00000 -0.00005 -0.00005 1.87596 D1 3.11601 -0.00052 0.00000 0.00803 0.00803 3.12404 D2 -1.03737 0.00005 0.00000 -0.00966 -0.00957 -1.04694 D3 0.97298 0.00015 0.00000 -0.00808 -0.00818 0.96479 D4 -1.07126 -0.00035 0.00000 0.00810 0.00810 -1.06315 D5 1.05855 0.00022 0.00000 -0.00960 -0.00950 1.04905 D6 3.06890 0.00032 0.00000 -0.00801 -0.00811 3.06078 D7 1.01702 -0.00034 0.00000 0.00822 0.00822 1.02524 D8 -3.13636 0.00023 0.00000 -0.00948 -0.00938 3.13745 D9 -1.12601 0.00033 0.00000 -0.00790 -0.00800 -1.13400 D10 2.57610 0.00022 0.00000 0.00000 0.00001 2.57611 D11 -1.57761 0.00066 0.00000 0.03198 0.03197 -1.54565 D12 0.43706 0.00071 0.00000 0.03138 0.03140 0.46846 D13 0.43712 0.00070 0.00000 0.03120 0.03122 0.46834 D14 2.56659 0.00115 0.00000 0.06319 0.06318 2.62977 D15 -1.70193 0.00120 0.00000 0.06258 0.06261 -1.63931 D16 -1.57749 0.00065 0.00000 0.03161 0.03159 -1.54590 D17 0.55198 0.00110 0.00000 0.06359 0.06355 0.61553 D18 2.56665 0.00115 0.00000 0.06299 0.06298 2.62964 D19 3.11591 -0.00052 0.00000 0.00938 0.00939 3.12530 D20 -1.07128 -0.00035 0.00000 0.00931 0.00932 -1.06197 D21 1.01696 -0.00034 0.00000 0.00944 0.00945 1.02641 D22 0.97294 0.00015 0.00000 -0.00679 -0.00689 0.96605 D23 3.06893 0.00032 0.00000 -0.00686 -0.00697 3.06197 D24 -1.12601 0.00033 0.00000 -0.00673 -0.00684 -1.13285 D25 -1.03743 0.00005 0.00000 -0.00836 -0.00826 -1.04569 D26 1.05856 0.00022 0.00000 -0.00843 -0.00833 1.05022 D27 -3.13638 0.00023 0.00000 -0.00830 -0.00820 3.13860 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.051011 0.001800 NO RMS Displacement 0.015748 0.001200 NO Predicted change in Energy=-2.224000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589382 -0.630359 0.225660 2 6 0 0.289719 0.327897 1.031354 3 6 0 1.568706 -0.327546 1.583860 4 6 0 2.758317 0.630205 1.671438 5 1 0 3.641918 0.135503 2.082367 6 1 0 3.020325 1.015026 0.682164 7 1 0 2.534336 1.490037 2.309892 8 1 0 -1.494981 -0.136345 -0.135119 9 1 0 -0.049285 -1.014663 -0.643815 10 1 0 -0.899434 -1.490499 0.826653 11 1 0 1.367115 -0.768171 2.565378 12 1 0 1.846606 -1.164131 0.932757 13 1 0 0.573255 1.164381 0.382529 14 1 0 -0.286920 0.768667 1.850715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529777 0.000000 3 C 2.567829 1.539699 0.000000 4 C 3.858287 2.568087 1.529749 0.000000 5 H 4.683781 3.518363 2.182002 1.092861 0.000000 6 H 3.993204 2.837303 2.173190 1.093342 1.766496 7 H 4.312507 2.832584 2.182469 1.094121 1.764445 8 H 1.092850 2.182048 3.518184 4.684206 5.601685 9 H 1.093335 2.173381 2.837703 3.993572 4.730743 10 H 1.094150 2.182327 2.831525 4.311634 4.984434 11 H 3.053056 2.171491 1.094608 2.165646 2.494925 12 H 2.592091 2.158649 1.095919 2.143947 2.496757 13 H 2.144160 1.095934 2.158695 2.592513 3.655781 14 H 2.165540 1.094598 2.171691 3.053650 3.986268 6 7 8 9 10 6 H 0.000000 7 H 1.763893 0.000000 8 H 4.730919 4.985839 0.000000 9 H 3.911568 4.655427 1.766423 0.000000 10 H 4.654358 4.782715 1.764487 1.763930 0.000000 11 H 3.075612 2.554834 3.985408 3.516514 2.946552 12 H 2.487798 3.068237 3.655530 2.470288 2.767401 13 H 2.469867 2.768866 2.497487 2.487804 3.068296 14 H 3.516259 2.948000 2.494392 3.075617 2.554938 11 12 13 14 11 H 0.000000 12 H 1.747039 0.000000 13 H 3.021555 2.710376 0.000000 14 H 2.368216 3.021637 1.747015 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5193585 3.6395221 3.4825086 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3863951948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.64D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001967 -0.001025 0.004657 Rot= 1.000000 0.000103 0.000019 -0.000174 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506294234 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001409006 -0.000720123 0.002381198 2 6 0.001658463 0.001314966 -0.002244872 3 6 0.000477817 -0.001325758 -0.002711130 4 6 -0.000769833 0.000726856 0.002637554 5 1 -0.000015039 0.000012049 -0.000019967 6 1 0.000019100 0.000002857 -0.000001984 7 1 -0.000015730 -0.000010301 -0.000000218 8 1 0.000016204 -0.000008454 -0.000002485 9 1 0.000003994 0.000000487 -0.000006418 10 1 0.000008243 0.000023435 -0.000005462 11 1 0.000030137 -0.000030140 0.000006146 12 1 0.000013824 0.000010813 -0.000012455 13 1 -0.000015214 -0.000022216 -0.000022504 14 1 -0.000002960 0.000025529 0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711130 RMS 0.000914352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571065 RMS 0.000549748 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-04 DEPred=-2.22D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.3113D-01 4.6207D-01 Trust test= 9.90D-01 RLast= 1.54D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00284 0.01331 0.03700 0.03973 Eigenvalues --- 0.04586 0.04608 0.04962 0.05493 0.05594 Eigenvalues --- 0.07287 0.08208 0.09777 0.12085 0.12358 Eigenvalues --- 0.13006 0.14370 0.14893 0.15191 0.16995 Eigenvalues --- 0.21441 0.23126 0.27139 0.29513 0.30211 Eigenvalues --- 0.32518 0.33581 0.33702 0.33827 0.34115 Eigenvalues --- 0.34222 0.34291 0.34423 0.34977 0.35156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45124055D-07 EMin= 2.76137439D-03 Quartic linear search produced a step of 0.01263. Iteration 1 RMS(Cart)= 0.00056872 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89086 -0.00001 -0.00000 0.00001 0.00001 2.89086 R2 2.06519 -0.00002 -0.00000 -0.00005 -0.00005 2.06514 R3 2.06610 0.00001 -0.00000 0.00002 0.00002 2.06613 R4 2.06764 -0.00002 0.00000 -0.00007 -0.00007 2.06758 R5 2.90961 0.00001 -0.00004 -0.00001 -0.00004 2.90957 R6 2.07101 -0.00001 0.00000 -0.00002 -0.00001 2.07100 R7 2.06849 0.00001 0.00000 0.00002 0.00003 2.06852 R8 2.89081 -0.00000 -0.00000 0.00006 0.00006 2.89087 R9 2.06851 0.00001 0.00000 0.00001 0.00001 2.06852 R10 2.07099 0.00000 0.00000 0.00001 0.00001 2.07100 R11 2.06521 -0.00003 0.00000 -0.00006 -0.00006 2.06515 R12 2.06612 0.00001 -0.00000 0.00001 0.00001 2.06613 R13 2.06759 -0.00000 -0.00000 -0.00002 -0.00002 2.06757 A1 1.94648 0.00001 -0.00000 0.00006 0.00006 1.94653 A2 1.93386 -0.00000 0.00000 -0.00010 -0.00010 1.93376 A3 1.94549 -0.00001 0.00000 0.00001 0.00001 1.94549 A4 1.88148 -0.00000 0.00000 -0.00007 -0.00006 1.88141 A5 1.87745 0.00000 -0.00000 0.00005 0.00005 1.87751 A6 1.87599 0.00001 -0.00000 0.00005 0.00005 1.87604 A7 1.98197 -0.00002 -0.00000 -0.00008 -0.00009 1.98189 A8 1.89123 0.00102 -0.00031 -0.00013 -0.00043 1.89079 A9 1.92170 -0.00101 0.00032 -0.00003 0.00029 1.92199 A10 1.89912 -0.00001 0.00000 -0.00011 -0.00011 1.89900 A11 1.91815 0.00006 -0.00003 0.00034 0.00031 1.91846 A12 1.84638 -0.00001 0.00001 0.00001 0.00002 1.84640 A13 1.98231 -0.00007 0.00000 -0.00032 -0.00032 1.98199 A14 1.91787 0.00009 -0.00003 0.00060 0.00057 1.91844 A15 1.89907 -0.00001 0.00000 -0.00016 -0.00016 1.89891 A16 1.92187 -0.00102 0.00033 -0.00017 0.00016 1.92203 A17 1.89099 0.00105 -0.00031 0.00006 -0.00026 1.89073 A18 1.84642 -0.00002 0.00001 -0.00001 0.00000 1.84643 A19 1.94644 0.00001 -0.00000 0.00007 0.00007 1.94650 A20 1.93362 0.00002 -0.00000 0.00008 0.00008 1.93370 A21 1.94575 -0.00003 0.00001 -0.00016 -0.00015 1.94560 A22 1.88157 -0.00002 0.00000 -0.00013 -0.00013 1.88144 A23 1.87741 0.00001 -0.00000 0.00007 0.00006 1.87748 A24 1.87596 0.00000 -0.00000 0.00006 0.00006 1.87602 D1 3.12404 -0.00047 0.00010 0.00102 0.00112 3.12516 D2 -1.04694 0.00023 -0.00012 0.00073 0.00061 -1.04633 D3 0.96479 0.00025 -0.00010 0.00065 0.00055 0.96534 D4 -1.06315 -0.00047 0.00010 0.00090 0.00101 -1.06215 D5 1.04905 0.00023 -0.00012 0.00062 0.00050 1.04955 D6 3.06078 0.00024 -0.00010 0.00054 0.00044 3.06122 D7 1.02524 -0.00047 0.00010 0.00090 0.00101 1.02625 D8 3.13745 0.00023 -0.00012 0.00062 0.00050 3.13795 D9 -1.13400 0.00024 -0.00010 0.00054 0.00044 -1.13357 D10 2.57611 0.00257 0.00000 0.00000 -0.00000 2.57611 D11 -1.54565 0.00126 0.00040 0.00001 0.00042 -1.54523 D12 0.46846 0.00128 0.00040 0.00025 0.00064 0.46910 D13 0.46834 0.00129 0.00039 0.00029 0.00069 0.46903 D14 2.62977 -0.00002 0.00080 0.00031 0.00111 2.63087 D15 -1.63931 -0.00000 0.00079 0.00054 0.00133 -1.63798 D16 -1.54590 0.00128 0.00040 0.00016 0.00056 -1.54534 D17 0.61553 -0.00003 0.00080 0.00017 0.00097 0.61651 D18 2.62964 -0.00001 0.00080 0.00041 0.00120 2.63084 D19 3.12530 -0.00047 0.00012 0.00002 0.00014 3.12544 D20 -1.06197 -0.00047 0.00012 -0.00004 0.00008 -1.06189 D21 1.02641 -0.00046 0.00012 -0.00000 0.00012 1.02652 D22 0.96605 0.00024 -0.00009 -0.00041 -0.00050 0.96555 D23 3.06197 0.00024 -0.00009 -0.00047 -0.00056 3.06141 D24 -1.13285 0.00024 -0.00009 -0.00043 -0.00052 -1.13337 D25 -1.04569 0.00022 -0.00010 -0.00034 -0.00045 -1.04614 D26 1.05022 0.00022 -0.00011 -0.00040 -0.00050 1.04972 D27 3.13860 0.00023 -0.00010 -0.00037 -0.00047 3.13813 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-9.596564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5298 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0946 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5249 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.802 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4681 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.8007 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5702 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5588 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3593 -DE/DX = 0.001 ! ! A9 A(1,2,14) 110.1053 -DE/DX = -0.001 ! ! A10 A(3,2,13) 108.8113 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.9019 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.7897 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5779 -DE/DX = -0.0001 ! ! A14 A(2,3,11) 109.8857 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.8086 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.1151 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.3456 -DE/DX = 0.0011 ! ! A18 A(11,3,12) 105.7922 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5225 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7884 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4833 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8058 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5678 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4844 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.9943 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) -59.9853 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.2785 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.9143 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 60.1062 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.37 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.7421 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) 179.7625 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.9737 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 147.6002 -DE/DX = 0.0026 ! ! D11 D(1,2,3,11) -88.559 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) 26.8406 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) 26.8338 -DE/DX = 0.0013 ! ! D14 D(13,2,3,11) 150.6746 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -93.9258 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -88.5733 -DE/DX = 0.0013 ! ! D17 D(14,2,3,11) 35.2675 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 150.6671 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0666 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.8463 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.8087 -DE/DX = -0.0005 ! ! D22 D(11,3,4,5) 55.3507 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.4377 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.9073 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.9136 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.1734 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.8284 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906699 RMS(Int)= 0.00637025 Iteration 2 RMS(Cart)= 0.00006335 RMS(Int)= 0.00637016 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637016 Iteration 1 RMS(Cart)= 0.00595647 RMS(Int)= 0.00419100 Iteration 2 RMS(Cart)= 0.00391512 RMS(Int)= 0.00463867 Iteration 3 RMS(Cart)= 0.00257413 RMS(Int)= 0.00533194 Iteration 4 RMS(Cart)= 0.00169278 RMS(Int)= 0.00590283 Iteration 5 RMS(Cart)= 0.00111334 RMS(Int)= 0.00631431 Iteration 6 RMS(Cart)= 0.00073231 RMS(Int)= 0.00659751 Iteration 7 RMS(Cart)= 0.00048171 RMS(Int)= 0.00678853 Iteration 8 RMS(Cart)= 0.00031687 RMS(Int)= 0.00691605 Iteration 9 RMS(Cart)= 0.00020845 RMS(Int)= 0.00700069 Iteration 10 RMS(Cart)= 0.00013713 RMS(Int)= 0.00705669 Iteration 11 RMS(Cart)= 0.00009021 RMS(Int)= 0.00709367 Iteration 12 RMS(Cart)= 0.00005934 RMS(Int)= 0.00711805 Iteration 13 RMS(Cart)= 0.00003904 RMS(Int)= 0.00713411 Iteration 14 RMS(Cart)= 0.00002568 RMS(Int)= 0.00714469 Iteration 15 RMS(Cart)= 0.00001690 RMS(Int)= 0.00715165 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00715624 Iteration 17 RMS(Cart)= 0.00000731 RMS(Int)= 0.00715925 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00716124 Iteration 19 RMS(Cart)= 0.00000316 RMS(Int)= 0.00716254 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00716340 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716397 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601266 -0.634430 0.235398 2 6 0 0.302313 0.330391 1.005504 3 6 0 1.579058 -0.330290 1.556890 4 6 0 2.759294 0.634391 1.686638 5 1 0 3.638129 0.138655 2.106374 6 1 0 3.038584 1.039561 0.710256 7 1 0 2.515571 1.480431 2.336221 8 1 0 -1.509536 -0.138892 -0.116400 9 1 0 -0.082098 -1.039487 -0.637460 10 1 0 -0.906699 -1.480526 0.858278 11 1 0 1.377644 -0.772308 2.537826 12 1 0 1.853535 -1.166438 0.903762 13 1 0 0.589485 1.166565 0.357892 14 1 0 -0.273720 0.772378 1.824656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529836 0.000000 3 C 2.567617 1.539677 0.000000 4 C 3.874192 2.567706 1.529837 0.000000 5 H 4.697944 3.518003 2.182112 1.092833 0.000000 6 H 4.034382 2.842054 2.173361 1.093384 1.766418 7 H 4.312860 2.826997 2.182458 1.094140 1.764464 8 H 1.092829 2.182130 3.517947 4.698066 5.613930 9 H 1.093383 2.173400 2.842107 4.034452 4.770402 10 H 1.094143 2.182385 2.826675 4.312605 4.983468 11 H 3.039123 2.172623 1.094615 2.147622 2.475035 12 H 2.599190 2.158040 1.095927 2.162470 2.516807 13 H 2.162516 1.095928 2.158108 2.599393 3.661697 14 H 2.147589 1.094612 2.172639 3.039286 3.972849 6 7 8 9 10 6 H 0.000000 7 H 1.763994 0.000000 8 H 4.770483 4.983878 0.000000 9 H 3.984650 4.684085 1.766396 0.000000 10 H 4.683803 4.760621 1.764481 1.764005 0.000000 11 H 3.062940 2.531868 3.972649 3.504949 2.922444 12 H 2.511616 3.081582 3.661534 2.477531 2.778419 13 H 2.477575 2.778868 2.516955 2.511656 3.081566 14 H 3.504944 2.922872 2.474945 3.062938 2.531822 11 12 13 14 11 H 0.000000 12 H 1.746990 0.000000 13 H 3.022009 2.709004 0.000000 14 H 2.371005 3.021964 1.746970 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9006913 3.6288804 3.4588140 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3441919251 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.06D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003299 -0.000255 -0.007706 Rot= 1.000000 0.000007 -0.000011 -0.000049 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506556806 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175169 0.000000532 -0.000005223 2 6 -0.000077984 0.000235984 0.000875912 3 6 -0.000581899 -0.000239058 0.000649875 4 6 -0.000117707 -0.000000172 -0.000135260 5 1 -0.000024525 -0.000002093 -0.000059390 6 1 0.000355945 0.000294503 0.000030391 7 1 -0.000344631 -0.000302802 -0.000046992 8 1 0.000056762 0.000003590 -0.000021382 9 1 -0.000265094 -0.000292053 -0.000236047 10 1 0.000269895 0.000303906 0.000214193 11 1 -0.001530178 -0.001232859 -0.000464107 12 1 0.001658770 0.001091163 -0.000233639 13 1 -0.000965160 -0.001094514 -0.001367783 14 1 0.001390636 0.001233873 0.000799452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658770 RMS 0.000667912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184244 RMS 0.000557920 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00284 0.01330 0.03713 0.03977 Eigenvalues --- 0.04587 0.04616 0.04960 0.05492 0.05594 Eigenvalues --- 0.07282 0.08204 0.09777 0.12141 0.12357 Eigenvalues --- 0.13019 0.14368 0.14882 0.15188 0.16998 Eigenvalues --- 0.21514 0.23137 0.27137 0.29522 0.30223 Eigenvalues --- 0.32519 0.33580 0.33698 0.33827 0.34115 Eigenvalues --- 0.34222 0.34292 0.34423 0.34976 0.35166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22986911D-04 EMin= 2.76090872D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01561852 RMS(Int)= 0.00023403 Iteration 2 RMS(Cart)= 0.00022071 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006908 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89097 -0.00013 0.00000 -0.00030 -0.00030 2.89067 R2 2.06515 -0.00004 0.00000 -0.00007 -0.00007 2.06508 R3 2.06619 0.00017 0.00000 -0.00009 -0.00009 2.06610 R4 2.06763 -0.00019 0.00000 -0.00003 -0.00003 2.06760 R5 2.90957 -0.00041 0.00000 -0.00302 -0.00302 2.90655 R6 2.07100 -0.00028 0.00000 0.00021 0.00021 2.07121 R7 2.06852 0.00036 0.00000 0.00034 0.00034 2.06886 R8 2.89097 -0.00013 0.00000 -0.00029 -0.00029 2.89068 R9 2.06852 0.00036 0.00000 0.00034 0.00034 2.06886 R10 2.07100 -0.00028 0.00000 0.00021 0.00021 2.07121 R11 2.06516 -0.00004 0.00000 -0.00007 -0.00007 2.06509 R12 2.06620 0.00017 0.00000 -0.00009 -0.00009 2.06611 R13 2.06763 -0.00018 0.00000 -0.00004 -0.00004 2.06759 A1 1.94654 -0.00002 0.00000 -0.00005 -0.00005 1.94649 A2 1.93376 0.00074 0.00000 0.00023 0.00023 1.93399 A3 1.94550 -0.00073 0.00000 -0.00005 -0.00005 1.94545 A4 1.88140 -0.00025 0.00000 -0.00009 -0.00009 1.88131 A5 1.87748 0.00026 0.00000 -0.00006 -0.00006 1.87742 A6 1.87605 -0.00001 0.00000 0.00002 0.00002 1.87607 A7 1.98169 -0.00022 0.00000 -0.00022 -0.00036 1.98133 A8 1.91611 -0.00084 0.00000 -0.02393 -0.02390 1.89220 A9 1.89710 0.00101 0.00000 0.02522 0.02526 1.92237 A10 1.89836 0.00105 0.00000 0.00045 0.00029 1.89864 A11 1.91946 -0.00099 0.00000 -0.00216 -0.00231 1.91715 A12 1.84630 -0.00000 0.00000 0.00048 0.00065 1.84695 A13 1.98179 -0.00024 0.00000 -0.00013 -0.00027 1.98152 A14 1.91944 -0.00099 0.00000 -0.00222 -0.00238 1.91706 A15 1.89827 0.00106 0.00000 0.00044 0.00028 1.89855 A16 1.89714 0.00101 0.00000 0.02525 0.02529 1.92244 A17 1.91605 -0.00084 0.00000 -0.02399 -0.02396 1.89209 A18 1.84633 -0.00001 0.00000 0.00049 0.00065 1.84698 A19 1.94651 -0.00002 0.00000 -0.00010 -0.00010 1.94641 A20 1.93371 0.00075 0.00000 0.00022 0.00022 1.93393 A21 1.94561 -0.00073 0.00000 0.00000 0.00000 1.94561 A22 1.88143 -0.00026 0.00000 -0.00009 -0.00009 1.88134 A23 1.87745 0.00026 0.00000 -0.00007 -0.00007 1.87739 A24 1.87604 -0.00001 0.00000 0.00003 0.00003 1.87606 D1 3.11353 -0.00053 0.00000 0.00961 0.00961 3.12314 D2 -1.04063 0.00006 0.00000 -0.00763 -0.00754 -1.04817 D3 0.97127 0.00016 0.00000 -0.00602 -0.00611 0.96516 D4 -1.07379 -0.00036 0.00000 0.00962 0.00962 -1.06417 D5 1.05524 0.00023 0.00000 -0.00763 -0.00753 1.04771 D6 3.06714 0.00033 0.00000 -0.00601 -0.00611 3.06104 D7 1.01464 -0.00035 0.00000 0.00976 0.00976 1.02440 D8 -3.13952 0.00023 0.00000 -0.00749 -0.00739 3.13628 D9 -1.12762 0.00033 0.00000 -0.00587 -0.00596 -1.13358 D10 2.63893 0.00026 0.00000 0.00000 0.00001 2.63894 D11 -1.51426 0.00067 0.00000 0.03101 0.03099 -1.48326 D12 0.50015 0.00072 0.00000 0.03062 0.03063 0.53078 D13 0.50007 0.00072 0.00000 0.03060 0.03061 0.53068 D14 2.63007 0.00114 0.00000 0.06160 0.06160 2.69166 D15 -1.63872 0.00118 0.00000 0.06121 0.06124 -1.57748 D16 -1.51436 0.00068 0.00000 0.03096 0.03094 -1.48342 D17 0.61563 0.00109 0.00000 0.06196 0.06193 0.67756 D18 2.63003 0.00114 0.00000 0.06157 0.06157 2.69160 D19 3.11381 -0.00053 0.00000 0.00972 0.00972 3.12354 D20 -1.07353 -0.00036 0.00000 0.00969 0.00969 -1.06383 D21 1.01491 -0.00035 0.00000 0.00987 0.00987 1.02478 D22 0.97148 0.00016 0.00000 -0.00590 -0.00600 0.96548 D23 3.06733 0.00033 0.00000 -0.00594 -0.00603 3.06130 D24 -1.12742 0.00033 0.00000 -0.00576 -0.00585 -1.13327 D25 -1.04044 0.00006 0.00000 -0.00751 -0.00742 -1.04785 D26 1.05541 0.00023 0.00000 -0.00755 -0.00745 1.04796 D27 -3.13933 0.00024 0.00000 -0.00737 -0.00727 3.13658 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.049064 0.001800 NO RMS Displacement 0.015634 0.001200 NO Predicted change in Energy=-2.162305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601782 -0.635688 0.240118 2 6 0 0.301042 0.329841 1.009905 3 6 0 1.576675 -0.329663 1.560816 4 6 0 2.756244 0.635626 1.690268 5 1 0 3.638262 0.138025 2.100928 6 1 0 3.029104 1.048370 0.715293 7 1 0 2.515444 1.476479 2.347599 8 1 0 -1.505725 -0.138432 -0.120185 9 1 0 -0.079219 -1.048277 -0.627107 10 1 0 -0.914695 -1.476626 0.866236 11 1 0 1.365010 -0.798203 2.527379 12 1 0 1.869447 -1.146043 0.890661 13 1 0 0.588063 1.146250 0.337304 14 1 0 -0.257575 0.798341 1.826620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529676 0.000000 3 C 2.565846 1.538080 0.000000 4 C 3.872404 2.566012 1.529682 0.000000 5 H 4.694595 3.516272 2.181879 1.092797 0.000000 6 H 4.030530 2.836442 2.173346 1.093337 1.766292 7 H 4.315069 2.829802 2.182307 1.094121 1.764377 8 H 1.092792 2.181923 3.516180 4.694814 5.609846 9 H 1.093335 2.173388 2.836441 4.030584 4.761214 10 H 1.094127 2.182196 2.829291 4.314676 4.986079 11 H 3.020968 2.169618 1.094795 2.166138 2.495207 12 H 2.605886 2.156930 1.096037 2.144790 2.498456 13 H 2.144873 1.096037 2.157002 2.606196 3.664779 14 H 2.166081 1.094792 2.169682 3.021287 3.960910 6 7 8 9 10 6 H 0.000000 7 H 1.763958 0.000000 8 H 4.761427 4.986752 0.000000 9 H 3.982416 4.685674 1.766269 0.000000 10 H 4.685289 4.762469 1.764399 1.763965 0.000000 11 H 3.076149 2.555386 3.960557 3.478378 2.901157 12 H 2.488173 3.068810 3.664543 2.471938 2.803806 13 H 2.472071 2.804485 2.498730 2.488233 3.068799 14 H 3.478480 2.901883 2.495089 3.076132 2.555312 11 12 13 14 11 H 0.000000 12 H 1.747653 0.000000 13 H 3.030012 2.683795 0.000000 14 H 2.381764 3.029995 1.747629 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9024522 3.6331292 3.4630454 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3897641378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002001 -0.000924 0.004629 Rot= 1.000000 0.000074 0.000001 -0.000164 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506771082 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001356128 -0.000632903 0.002377484 2 6 0.001582611 0.001150213 -0.002258334 3 6 0.000558524 -0.001152827 -0.002701722 4 6 -0.000804622 0.000631774 0.002611572 5 1 -0.000001487 0.000002486 -0.000004003 6 1 0.000003204 0.000005107 0.000002412 7 1 -0.000006426 -0.000003193 0.000000420 8 1 0.000001014 0.000000491 0.000000271 9 1 -0.000002088 -0.000002582 0.000000984 10 1 0.000002355 0.000005334 -0.000001656 11 1 0.000008865 -0.000018761 -0.000000895 12 1 0.000023003 0.000010004 -0.000004670 13 1 -0.000012892 -0.000013853 -0.000022213 14 1 0.000004068 0.000018709 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701722 RMS 0.000894818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548517 RMS 0.000544808 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-04 DEPred=-2.16D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 9.3113D-01 4.5023D-01 Trust test= 9.91D-01 RLast= 1.50D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00284 0.01350 0.03703 0.03973 Eigenvalues --- 0.04586 0.04609 0.04962 0.05493 0.05593 Eigenvalues --- 0.07287 0.08201 0.09767 0.12083 0.12358 Eigenvalues --- 0.13006 0.14370 0.14891 0.15165 0.16994 Eigenvalues --- 0.21443 0.23121 0.27139 0.29513 0.30208 Eigenvalues --- 0.32515 0.33580 0.33702 0.33827 0.34115 Eigenvalues --- 0.34222 0.34291 0.34423 0.34977 0.35156 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.34990642D-08 EMin= 2.76189816D-03 Quartic linear search produced a step of 0.01191. Iteration 1 RMS(Cart)= 0.00035788 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89067 0.00000 -0.00000 0.00003 0.00003 2.89070 R2 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R3 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R4 2.06760 -0.00001 -0.00000 -0.00001 -0.00001 2.06759 R5 2.90655 0.00001 -0.00004 0.00001 -0.00003 2.90652 R6 2.07121 0.00000 0.00000 0.00001 0.00001 2.07122 R7 2.06886 0.00001 0.00000 0.00000 0.00001 2.06886 R8 2.89068 -0.00000 -0.00000 0.00003 0.00003 2.89071 R9 2.06886 0.00001 0.00000 -0.00000 0.00000 2.06887 R10 2.07121 0.00000 0.00000 0.00001 0.00001 2.07122 R11 2.06509 -0.00000 -0.00000 -0.00000 -0.00001 2.06508 R12 2.06611 -0.00000 -0.00000 -0.00001 -0.00001 2.06610 R13 2.06759 -0.00000 -0.00000 0.00000 0.00000 2.06759 A1 1.94649 -0.00000 -0.00000 -0.00002 -0.00002 1.94647 A2 1.93399 0.00000 0.00000 -0.00003 -0.00003 1.93396 A3 1.94545 -0.00000 -0.00000 0.00005 0.00005 1.94550 A4 1.88131 -0.00000 -0.00000 0.00000 -0.00000 1.88131 A5 1.87742 0.00000 -0.00000 0.00001 0.00001 1.87743 A6 1.87607 -0.00000 0.00000 -0.00001 -0.00001 1.87606 A7 1.98133 -0.00000 -0.00000 0.00001 0.00000 1.98133 A8 1.89220 0.00101 -0.00028 -0.00010 -0.00039 1.89182 A9 1.92237 -0.00101 0.00030 -0.00005 0.00025 1.92262 A10 1.89864 -0.00001 0.00000 -0.00007 -0.00006 1.89858 A11 1.91715 0.00005 -0.00003 0.00021 0.00018 1.91733 A12 1.84695 -0.00001 0.00001 -0.00001 0.00000 1.84695 A13 1.98152 -0.00003 -0.00000 -0.00014 -0.00014 1.98138 A14 1.91706 0.00006 -0.00003 0.00029 0.00026 1.91732 A15 1.89855 -0.00001 0.00000 -0.00001 -0.00001 1.89854 A16 1.92244 -0.00101 0.00030 -0.00011 0.00019 1.92263 A17 1.89209 0.00103 -0.00029 -0.00002 -0.00030 1.89178 A18 1.84698 -0.00002 0.00001 -0.00001 0.00000 1.84699 A19 1.94641 0.00000 -0.00000 0.00003 0.00003 1.94644 A20 1.93393 0.00001 0.00000 0.00000 0.00000 1.93393 A21 1.94561 -0.00001 0.00000 -0.00004 -0.00004 1.94557 A22 1.88134 -0.00000 -0.00000 -0.00000 -0.00001 1.88133 A23 1.87739 0.00000 -0.00000 0.00001 0.00001 1.87740 A24 1.87606 0.00000 0.00000 -0.00000 -0.00000 1.87606 D1 3.12314 -0.00047 0.00011 0.00044 0.00055 3.12369 D2 -1.04817 0.00023 -0.00009 0.00029 0.00020 -1.04797 D3 0.96516 0.00024 -0.00007 0.00019 0.00012 0.96528 D4 -1.06417 -0.00047 0.00011 0.00040 0.00052 -1.06365 D5 1.04771 0.00023 -0.00009 0.00025 0.00016 1.04787 D6 3.06104 0.00024 -0.00007 0.00016 0.00008 3.06112 D7 1.02440 -0.00047 0.00012 0.00040 0.00052 1.02492 D8 3.13628 0.00023 -0.00009 0.00025 0.00016 3.13644 D9 -1.13358 0.00024 -0.00007 0.00016 0.00009 -1.13349 D10 2.63894 0.00255 0.00000 0.00000 -0.00000 2.63894 D11 -1.48326 0.00126 0.00037 -0.00002 0.00034 -1.48292 D12 0.53078 0.00127 0.00036 0.00012 0.00048 0.53126 D13 0.53068 0.00127 0.00036 0.00017 0.00054 0.53122 D14 2.69166 -0.00002 0.00073 0.00015 0.00088 2.69255 D15 -1.57748 -0.00001 0.00073 0.00029 0.00102 -1.57646 D16 -1.48342 0.00127 0.00037 0.00010 0.00047 -1.48295 D17 0.67756 -0.00003 0.00074 0.00008 0.00082 0.67838 D18 2.69160 -0.00002 0.00073 0.00022 0.00095 2.69255 D19 3.12354 -0.00047 0.00012 0.00020 0.00032 3.12385 D20 -1.06383 -0.00047 0.00012 0.00022 0.00033 -1.06350 D21 1.02478 -0.00047 0.00012 0.00019 0.00031 1.02509 D22 0.96548 0.00024 -0.00007 0.00001 -0.00006 0.96542 D23 3.06130 0.00024 -0.00007 0.00003 -0.00005 3.06125 D24 -1.13327 0.00024 -0.00007 -0.00000 -0.00007 -1.13334 D25 -1.04785 0.00023 -0.00009 0.00009 0.00000 -1.04785 D26 1.04796 0.00023 -0.00009 0.00010 0.00002 1.04798 D27 3.13658 0.00023 -0.00009 0.00008 -0.00001 3.13657 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-3.756229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R6 R(2,13) 1.096 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5255 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8097 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4661 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7912 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5683 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5219 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.4153 -DE/DX = 0.001 ! ! A9 A(1,2,14) 110.1435 -DE/DX = -0.001 ! ! A10 A(3,2,13) 108.7843 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.8448 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8224 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5328 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.8396 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.7787 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.1475 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.4085 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.8244 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5213 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8059 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.475 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7927 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5663 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4906 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.9426 -DE/DX = -0.0005 ! ! D2 D(8,1,2,13) -60.0556 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.2995 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.9724 -DE/DX = -0.0005 ! ! D5 D(9,1,2,13) 60.0294 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.3844 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.6938 -DE/DX = -0.0005 ! ! D8 D(10,1,2,13) 179.6955 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.9494 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 151.2002 -DE/DX = 0.0025 ! ! D11 D(1,2,3,11) -84.9847 -DE/DX = 0.0013 ! ! D12 D(1,2,3,12) 30.4113 -DE/DX = 0.0013 ! ! D13 D(13,2,3,4) 30.4059 -DE/DX = 0.0013 ! ! D14 D(13,2,3,11) 154.221 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -90.383 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -84.9938 -DE/DX = 0.0013 ! ! D17 D(14,2,3,11) 38.8213 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 154.2173 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9654 -DE/DX = -0.0005 ! ! D20 D(2,3,4,6) -60.9532 -DE/DX = -0.0005 ! ! D21 D(2,3,4,7) 58.7159 -DE/DX = -0.0005 ! ! D22 D(11,3,4,5) 55.3181 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.3995 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.9315 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -60.0376 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.0438 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.7128 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904657 RMS(Int)= 0.00637065 Iteration 2 RMS(Cart)= 0.00006384 RMS(Int)= 0.00637056 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637056 Iteration 1 RMS(Cart)= 0.00594449 RMS(Int)= 0.00419171 Iteration 2 RMS(Cart)= 0.00390804 RMS(Int)= 0.00463941 Iteration 3 RMS(Cart)= 0.00256992 RMS(Int)= 0.00533283 Iteration 4 RMS(Cart)= 0.00169028 RMS(Int)= 0.00590390 Iteration 5 RMS(Cart)= 0.00111185 RMS(Int)= 0.00631558 Iteration 6 RMS(Cart)= 0.00073142 RMS(Int)= 0.00659895 Iteration 7 RMS(Cart)= 0.00048118 RMS(Int)= 0.00679010 Iteration 8 RMS(Cart)= 0.00031657 RMS(Int)= 0.00691773 Iteration 9 RMS(Cart)= 0.00020827 RMS(Int)= 0.00700245 Iteration 10 RMS(Cart)= 0.00013703 RMS(Int)= 0.00705851 Iteration 11 RMS(Cart)= 0.00009015 RMS(Int)= 0.00709553 Iteration 12 RMS(Cart)= 0.00005931 RMS(Int)= 0.00711994 Iteration 13 RMS(Cart)= 0.00003902 RMS(Int)= 0.00713603 Iteration 14 RMS(Cart)= 0.00002568 RMS(Int)= 0.00714662 Iteration 15 RMS(Cart)= 0.00001689 RMS(Int)= 0.00715360 Iteration 16 RMS(Cart)= 0.00001111 RMS(Int)= 0.00715819 Iteration 17 RMS(Cart)= 0.00000731 RMS(Int)= 0.00716121 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00716320 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716451 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00716537 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716593 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613011 -0.639328 0.250189 2 6 0 0.313607 0.332032 0.983651 3 6 0 1.587259 -0.331991 1.533674 4 6 0 2.756557 0.639311 1.705304 5 1 0 3.633767 0.140601 2.124827 6 1 0 3.046211 1.072157 0.743951 7 1 0 2.495857 1.465990 2.372988 8 1 0 -1.519948 -0.140722 -0.100611 9 1 0 -0.111869 -1.072092 -0.619883 10 1 0 -0.920091 -1.466055 0.897788 11 1 0 1.375533 -0.801512 2.499749 12 1 0 1.877088 -1.148136 0.861944 13 1 0 0.603821 1.148198 0.312115 14 1 0 -0.244487 0.801546 1.800147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529747 0.000000 3 C 2.565731 1.538064 0.000000 4 C 3.886678 2.565777 1.529753 0.000000 5 H 4.707195 3.516019 2.181972 1.092799 0.000000 6 H 4.069753 2.841191 2.173439 1.093369 1.766307 7 H 4.313200 2.824594 2.182369 1.094149 1.764392 8 H 1.092796 2.181981 3.515993 4.707258 5.620720 9 H 1.093368 2.173457 2.841230 4.069799 4.799359 10 H 1.094148 2.182315 2.824403 4.313049 4.982428 11 H 3.006848 2.170521 1.094796 2.148102 2.475432 12 H 2.614139 2.156428 1.096045 2.163259 2.518261 13 H 2.163277 1.096044 2.156459 2.614233 3.671750 14 H 2.148091 1.094796 2.170531 3.006922 3.947546 6 7 8 9 10 6 H 0.000000 7 H 1.764017 0.000000 8 H 4.799393 4.982660 0.000000 9 H 4.053556 4.711620 1.766290 0.000000 10 H 4.711448 4.737278 1.764409 1.764017 0.000000 11 H 3.063435 2.532343 3.947446 3.466653 2.877114 12 H 2.512066 3.082172 3.671682 2.481440 2.815416 13 H 2.481438 2.815668 2.518343 2.512075 3.082149 14 H 3.466623 2.877345 2.475389 3.063438 2.532332 11 12 13 14 11 H 0.000000 12 H 1.747601 0.000000 13 H 3.030289 2.682662 0.000000 14 H 2.384052 3.030275 1.747579 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2566969 3.6233839 3.4419202 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3504725645 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.59D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003387 -0.000230 -0.007850 Rot= 1.000000 0.000012 -0.000003 -0.000040 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507026706 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194726 0.000007200 -0.000049056 2 6 -0.000119262 0.000182960 0.000915938 3 6 -0.000584077 -0.000183304 0.000710219 4 6 -0.000097677 -0.000007695 -0.000177931 5 1 -0.000019132 -0.000003612 -0.000066519 6 1 0.000357452 0.000301807 0.000041394 7 1 -0.000343301 -0.000310542 -0.000063527 8 1 0.000059330 0.000004209 -0.000030147 9 1 -0.000274750 -0.000300344 -0.000230648 10 1 0.000281644 0.000310889 0.000204498 11 1 -0.001512613 -0.001219256 -0.000516334 12 1 0.001642776 0.001097777 -0.000172351 13 1 -0.001001123 -0.001098666 -0.001314970 14 1 0.001416007 0.001218576 0.000749434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642776 RMS 0.000667210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171479 RMS 0.000555916 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00284 0.01349 0.03715 0.03977 Eigenvalues --- 0.04587 0.04617 0.04960 0.05492 0.05593 Eigenvalues --- 0.07282 0.08197 0.09768 0.12140 0.12357 Eigenvalues --- 0.13019 0.14369 0.14881 0.15161 0.16997 Eigenvalues --- 0.21516 0.23132 0.27138 0.29522 0.30220 Eigenvalues --- 0.32516 0.33580 0.33698 0.33827 0.34115 Eigenvalues --- 0.34222 0.34292 0.34423 0.34976 0.35166 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.12066022D-04 EMin= 2.76143897D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01543962 RMS(Int)= 0.00022325 Iteration 2 RMS(Cart)= 0.00021038 RMS(Int)= 0.00006581 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006581 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89080 -0.00012 0.00000 -0.00030 -0.00030 2.89051 R2 2.06508 -0.00004 0.00000 -0.00007 -0.00007 2.06501 R3 2.06617 0.00018 0.00000 -0.00006 -0.00006 2.06611 R4 2.06764 -0.00019 0.00000 -0.00006 -0.00006 2.06758 R5 2.90652 -0.00041 0.00000 -0.00294 -0.00294 2.90358 R6 2.07122 -0.00028 0.00000 0.00018 0.00018 2.07140 R7 2.06886 0.00036 0.00000 0.00035 0.00035 2.06922 R8 2.89081 -0.00012 0.00000 -0.00029 -0.00029 2.89053 R9 2.06887 0.00036 0.00000 0.00036 0.00036 2.06922 R10 2.07123 -0.00028 0.00000 0.00018 0.00018 2.07140 R11 2.06509 -0.00004 0.00000 -0.00007 -0.00007 2.06502 R12 2.06617 0.00018 0.00000 -0.00006 -0.00006 2.06611 R13 2.06764 -0.00019 0.00000 -0.00006 -0.00006 2.06758 A1 1.94648 -0.00002 0.00000 -0.00008 -0.00008 1.94640 A2 1.93397 0.00075 0.00000 0.00041 0.00041 1.93438 A3 1.94551 -0.00074 0.00000 -0.00021 -0.00021 1.94530 A4 1.88130 -0.00026 0.00000 -0.00015 -0.00015 1.88114 A5 1.87740 0.00027 0.00000 -0.00000 -0.00000 1.87740 A6 1.87608 -0.00001 0.00000 0.00002 0.00002 1.87610 A7 1.98114 -0.00022 0.00000 -0.00021 -0.00034 1.98080 A8 1.91714 -0.00086 0.00000 -0.02349 -0.02346 1.89368 A9 1.89771 0.00103 0.00000 0.02478 0.02482 1.92253 A10 1.89792 0.00105 0.00000 0.00069 0.00054 1.89846 A11 1.91833 -0.00099 0.00000 -0.00239 -0.00253 1.91580 A12 1.84686 -0.00001 0.00000 0.00048 0.00064 1.84750 A13 1.98119 -0.00023 0.00000 -0.00018 -0.00030 1.98088 A14 1.91832 -0.00099 0.00000 -0.00240 -0.00255 1.91577 A15 1.89788 0.00106 0.00000 0.00068 0.00053 1.89841 A16 1.89771 0.00103 0.00000 0.02477 0.02481 1.92252 A17 1.91711 -0.00086 0.00000 -0.02349 -0.02346 1.89364 A18 1.84689 -0.00001 0.00000 0.00047 0.00063 1.84753 A19 1.94645 -0.00002 0.00000 -0.00010 -0.00010 1.94636 A20 1.93394 0.00076 0.00000 0.00044 0.00044 1.93437 A21 1.94557 -0.00074 0.00000 -0.00021 -0.00021 1.94537 A22 1.88132 -0.00026 0.00000 -0.00016 -0.00016 1.88116 A23 1.87737 0.00027 0.00000 -0.00001 -0.00001 1.87736 A24 1.87608 -0.00001 0.00000 0.00002 0.00002 1.87610 D1 3.11207 -0.00052 0.00000 0.01026 0.01026 3.12233 D2 -1.04227 0.00006 0.00000 -0.00633 -0.00624 -1.04851 D3 0.97120 0.00015 0.00000 -0.00471 -0.00480 0.96640 D4 -1.07528 -0.00035 0.00000 0.01030 0.01030 -1.06498 D5 1.05356 0.00023 0.00000 -0.00629 -0.00620 1.04736 D6 3.06703 0.00033 0.00000 -0.00467 -0.00476 3.06227 D7 1.01332 -0.00034 0.00000 0.01046 0.01046 1.02378 D8 -3.14102 0.00023 0.00000 -0.00613 -0.00604 3.13613 D9 -1.12755 0.00033 0.00000 -0.00451 -0.00460 -1.13215 D10 2.70177 0.00021 0.00000 0.00000 0.00001 2.70177 D11 -1.45194 0.00064 0.00000 0.03018 0.03017 -1.42177 D12 0.56231 0.00069 0.00000 0.02982 0.02983 0.59214 D13 0.56227 0.00069 0.00000 0.02983 0.02985 0.59212 D14 2.69175 0.00113 0.00000 0.06002 0.06001 2.75176 D15 -1.57719 0.00117 0.00000 0.05965 0.05968 -1.51751 D16 -1.45197 0.00065 0.00000 0.03018 0.03017 -1.42180 D17 0.67751 0.00109 0.00000 0.06037 0.06033 0.73784 D18 2.69175 0.00113 0.00000 0.06000 0.06000 2.75175 D19 3.11223 -0.00052 0.00000 0.01028 0.01028 3.12251 D20 -1.07513 -0.00035 0.00000 0.01031 0.01032 -1.06482 D21 1.01349 -0.00034 0.00000 0.01050 0.01050 1.02399 D22 0.97134 0.00015 0.00000 -0.00469 -0.00478 0.96656 D23 3.06716 0.00032 0.00000 -0.00466 -0.00475 3.06241 D24 -1.12740 0.00033 0.00000 -0.00447 -0.00457 -1.13197 D25 -1.04215 0.00006 0.00000 -0.00630 -0.00621 -1.04836 D26 1.05367 0.00023 0.00000 -0.00626 -0.00617 1.04750 D27 -3.14089 0.00023 0.00000 -0.00608 -0.00599 3.13631 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.047206 0.001800 NO RMS Displacement 0.015454 0.001200 NO Predicted change in Energy=-2.104214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613550 -0.640437 0.254765 2 6 0 0.312403 0.331523 0.987944 3 6 0 1.584935 -0.331452 1.537481 4 6 0 2.753610 0.640412 1.708833 5 1 0 3.634313 0.139933 2.118722 6 1 0 3.036508 1.081364 0.749190 7 1 0 2.495823 1.461275 2.384717 8 1 0 -1.515902 -0.140119 -0.105186 9 1 0 -0.108989 -1.081282 -0.609213 10 1 0 -0.928539 -1.461368 0.905872 11 1 0 1.363362 -0.826459 2.488725 12 1 0 1.892798 -1.127808 0.850051 13 1 0 0.601671 1.127891 0.292500 14 1 0 -0.228148 0.826527 1.801433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529591 0.000000 3 C 2.564015 1.536511 0.000000 4 C 3.884926 2.564095 1.529601 0.000000 5 H 4.704004 3.514321 2.181741 1.092761 0.000000 6 H 4.065954 2.835492 2.173595 1.093337 1.766149 7 H 4.315333 2.827479 2.182063 1.094116 1.764330 8 H 1.092758 2.181761 3.514279 4.704107 5.616842 9 H 1.093336 2.173591 2.835475 4.065960 4.790125 10 H 1.094114 2.182002 2.827224 4.315141 4.985458 11 H 2.988874 2.167437 1.094985 2.166271 2.495603 12 H 2.621770 2.155530 1.096139 2.145950 2.499913 13 H 2.145966 1.096139 2.155567 2.621922 3.675332 14 H 2.166264 1.094983 2.167454 2.988995 3.935821 6 7 8 9 10 6 H 0.000000 7 H 1.763979 0.000000 8 H 4.790242 4.985782 0.000000 9 H 4.051721 4.713094 1.766135 0.000000 10 H 4.712922 4.738680 1.764350 1.763976 0.000000 11 H 3.076555 2.554802 3.935683 3.439473 2.856807 12 H 2.489716 3.069559 3.675220 2.477654 2.841535 13 H 2.477733 2.841888 2.500024 2.489692 3.069533 14 H 3.439496 2.857121 2.495579 3.076548 2.554807 11 12 13 14 11 H 0.000000 12 H 1.748246 0.000000 13 H 3.036949 2.658204 0.000000 14 H 2.395336 3.036933 1.748227 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2589889 3.6274465 3.4459511 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3943256219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.66D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001949 -0.000831 0.004503 Rot= 1.000000 0.000065 -0.000000 -0.000147 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507235309 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001270833 -0.000527212 0.002308019 2 6 0.001462263 0.000978952 -0.002206254 3 6 0.000604544 -0.000978484 -0.002577046 4 6 -0.000810492 0.000526113 0.002505699 5 1 0.000000735 0.000001481 -0.000004066 6 1 0.000000876 0.000005064 0.000001221 7 1 -0.000003884 -0.000003836 -0.000000094 8 1 0.000000699 -0.000000522 -0.000001448 9 1 -0.000002520 -0.000004372 0.000000779 10 1 0.000002532 0.000004393 0.000001922 11 1 0.000007467 -0.000015327 -0.000002729 12 1 0.000025368 0.000012837 -0.000002373 13 1 -0.000016569 -0.000014091 -0.000019961 14 1 -0.000000186 0.000015005 -0.000003670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577046 RMS 0.000850248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438797 RMS 0.000521408 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-04 DEPred=-2.10D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 9.3113D-01 4.3849D-01 Trust test= 9.91D-01 RLast= 1.46D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00284 0.01368 0.03706 0.03972 Eigenvalues --- 0.04586 0.04610 0.04961 0.05494 0.05591 Eigenvalues --- 0.07287 0.08195 0.09757 0.12082 0.12358 Eigenvalues --- 0.13007 0.14371 0.14886 0.15143 0.16994 Eigenvalues --- 0.21446 0.23117 0.27141 0.29513 0.30208 Eigenvalues --- 0.32511 0.33580 0.33702 0.33827 0.34115 Eigenvalues --- 0.34222 0.34291 0.34423 0.34977 0.35157 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93477609D-08 EMin= 2.76214927D-03 Quartic linear search produced a step of 0.01134. Iteration 1 RMS(Cart)= 0.00043847 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89051 -0.00000 -0.00000 0.00002 0.00002 2.89053 R2 2.06501 -0.00000 -0.00000 0.00000 0.00000 2.06501 R3 2.06611 0.00000 -0.00000 -0.00000 -0.00000 2.06610 R4 2.06758 -0.00000 -0.00000 -0.00000 -0.00001 2.06757 R5 2.90358 0.00002 -0.00003 0.00005 0.00002 2.90361 R6 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07141 R7 2.06922 0.00000 0.00000 -0.00000 -0.00000 2.06922 R8 2.89053 -0.00001 -0.00000 0.00002 0.00001 2.89054 R9 2.06922 0.00000 0.00000 -0.00001 -0.00000 2.06922 R10 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07141 R11 2.06502 -0.00000 -0.00000 0.00000 0.00000 2.06502 R12 2.06611 0.00000 -0.00000 -0.00000 -0.00000 2.06610 R13 2.06758 -0.00000 -0.00000 -0.00000 -0.00000 2.06758 A1 1.94640 0.00000 -0.00000 0.00001 0.00000 1.94641 A2 1.93438 0.00001 0.00000 -0.00002 -0.00001 1.93437 A3 1.94530 -0.00001 -0.00000 0.00001 0.00001 1.94531 A4 1.88114 -0.00000 -0.00000 -0.00000 -0.00000 1.88114 A5 1.87740 0.00000 -0.00000 0.00001 0.00001 1.87741 A6 1.87610 -0.00000 0.00000 -0.00001 -0.00001 1.87609 A7 1.98080 -0.00001 -0.00000 -0.00006 -0.00006 1.98073 A8 1.89368 0.00097 -0.00027 -0.00008 -0.00035 1.89333 A9 1.92253 -0.00096 0.00028 -0.00008 0.00020 1.92273 A10 1.89846 -0.00001 0.00001 -0.00002 -0.00001 1.89845 A11 1.91580 0.00005 -0.00003 0.00023 0.00020 1.91599 A12 1.84750 -0.00001 0.00001 0.00001 0.00002 1.84752 A13 1.98088 -0.00002 -0.00000 -0.00010 -0.00011 1.98077 A14 1.91577 0.00006 -0.00003 0.00026 0.00023 1.91600 A15 1.89841 -0.00001 0.00001 -0.00001 -0.00001 1.89840 A16 1.92252 -0.00096 0.00028 -0.00009 0.00019 1.92271 A17 1.89364 0.00098 -0.00027 -0.00006 -0.00032 1.89332 A18 1.84753 -0.00001 0.00001 0.00001 0.00002 1.84755 A19 1.94636 0.00000 -0.00000 0.00003 0.00003 1.94639 A20 1.93437 0.00001 0.00000 -0.00002 -0.00002 1.93435 A21 1.94537 -0.00001 -0.00000 -0.00001 -0.00001 1.94536 A22 1.88116 -0.00000 -0.00000 -0.00000 -0.00000 1.88116 A23 1.87736 0.00000 -0.00000 0.00001 0.00001 1.87738 A24 1.87610 0.00000 0.00000 -0.00001 -0.00001 1.87610 D1 3.12233 -0.00045 0.00012 0.00056 0.00068 3.12301 D2 -1.04851 0.00022 -0.00007 0.00044 0.00037 -1.04813 D3 0.96640 0.00023 -0.00005 0.00037 0.00031 0.96671 D4 -1.06498 -0.00045 0.00012 0.00055 0.00067 -1.06432 D5 1.04736 0.00022 -0.00007 0.00043 0.00036 1.04773 D6 3.06227 0.00023 -0.00005 0.00036 0.00030 3.06257 D7 1.02378 -0.00045 0.00012 0.00053 0.00065 1.02443 D8 3.13613 0.00022 -0.00007 0.00042 0.00035 3.13648 D9 -1.13215 0.00023 -0.00005 0.00034 0.00029 -1.13187 D10 2.70177 0.00244 0.00000 0.00000 -0.00000 2.70177 D11 -1.42177 0.00120 0.00034 0.00000 0.00034 -1.42142 D12 0.59214 0.00122 0.00034 0.00015 0.00049 0.59263 D13 0.59212 0.00122 0.00034 0.00015 0.00049 0.59261 D14 2.75176 -0.00002 0.00068 0.00015 0.00083 2.75260 D15 -1.51751 -0.00001 0.00068 0.00030 0.00098 -1.51654 D16 -1.42180 0.00121 0.00034 0.00002 0.00037 -1.42144 D17 0.73784 -0.00003 0.00068 0.00003 0.00071 0.73855 D18 2.75175 -0.00002 0.00068 0.00017 0.00085 2.75260 D19 3.12251 -0.00045 0.00012 0.00050 0.00062 3.12313 D20 -1.06482 -0.00045 0.00012 0.00050 0.00062 -1.06420 D21 1.02399 -0.00045 0.00012 0.00047 0.00059 1.02458 D22 0.96656 0.00023 -0.00005 0.00030 0.00025 0.96680 D23 3.06241 0.00023 -0.00005 0.00030 0.00025 3.06266 D24 -1.13197 0.00023 -0.00005 0.00027 0.00022 -1.13175 D25 -1.04836 0.00022 -0.00007 0.00037 0.00030 -1.04805 D26 1.04750 0.00022 -0.00007 0.00038 0.00031 1.04780 D27 3.13631 0.00022 -0.00007 0.00034 0.00028 3.13658 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-3.468151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5365 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5296 -DE/DX = 0.0 ! ! R9 R(3,11) 1.095 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5206 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8318 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4574 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7816 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5672 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4914 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.4998 -DE/DX = 0.001 ! ! A9 A(1,2,14) 110.1526 -DE/DX = -0.001 ! ! A10 A(3,2,13) 108.7738 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.7671 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.8541 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4962 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.7656 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.771 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.1523 -DE/DX = -0.001 ! ! A17 A(4,3,12) 108.4979 -DE/DX = 0.001 ! ! A18 A(11,3,12) 105.8556 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5181 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8313 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4614 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7825 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5651 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4929 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.8964 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -60.0751 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.3704 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.0191 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 60.0094 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.4549 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.6583 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.6868 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.8677 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 154.8002 -DE/DX = 0.0024 ! ! D11 D(1,2,3,11) -81.4613 -DE/DX = 0.0012 ! ! D12 D(1,2,3,12) 33.9272 -DE/DX = 0.0012 ! ! D13 D(13,2,3,4) 33.9259 -DE/DX = 0.0012 ! ! D14 D(13,2,3,11) 157.6643 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -86.9472 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -81.4633 -DE/DX = 0.0012 ! ! D17 D(14,2,3,11) 42.2752 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 157.6637 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9069 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.0094 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.6705 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.3796 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.4633 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.8568 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -60.0664 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.0172 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.6971 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902755 RMS(Int)= 0.00637086 Iteration 2 RMS(Cart)= 0.00006427 RMS(Int)= 0.00637076 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637076 Iteration 1 RMS(Cart)= 0.00593353 RMS(Int)= 0.00419231 Iteration 2 RMS(Cart)= 0.00390163 RMS(Int)= 0.00464004 Iteration 3 RMS(Cart)= 0.00256615 RMS(Int)= 0.00533358 Iteration 4 RMS(Cart)= 0.00168806 RMS(Int)= 0.00590484 Iteration 5 RMS(Cart)= 0.00111054 RMS(Int)= 0.00631669 Iteration 6 RMS(Cart)= 0.00073065 RMS(Int)= 0.00660022 Iteration 7 RMS(Cart)= 0.00048074 RMS(Int)= 0.00679150 Iteration 8 RMS(Cart)= 0.00031631 RMS(Int)= 0.00691922 Iteration 9 RMS(Cart)= 0.00020813 RMS(Int)= 0.00700403 Iteration 10 RMS(Cart)= 0.00013695 RMS(Int)= 0.00706014 Iteration 11 RMS(Cart)= 0.00009011 RMS(Int)= 0.00709720 Iteration 12 RMS(Cart)= 0.00005929 RMS(Int)= 0.00712164 Iteration 13 RMS(Cart)= 0.00003902 RMS(Int)= 0.00713775 Iteration 14 RMS(Cart)= 0.00002567 RMS(Int)= 0.00714836 Iteration 15 RMS(Cart)= 0.00001689 RMS(Int)= 0.00715535 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00715994 Iteration 17 RMS(Cart)= 0.00000731 RMS(Int)= 0.00716297 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00716496 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716627 Iteration 20 RMS(Cart)= 0.00000208 RMS(Int)= 0.00716714 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716770 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624047 -0.643607 0.265244 2 6 0 0.324906 0.333480 0.961406 3 6 0 1.595709 -0.333450 1.510191 4 6 0 2.753160 0.643596 1.723650 5 1 0 3.629140 0.142010 2.142229 6 1 0 3.052244 1.104524 0.778371 7 1 0 2.475264 1.449754 2.409240 8 1 0 -1.529432 -0.142100 -0.085327 9 1 0 -0.141052 -1.104462 -0.600659 10 1 0 -0.932401 -1.449816 0.937619 11 1 0 1.374135 -0.829279 2.461005 12 1 0 1.900979 -1.129586 0.821348 13 1 0 0.616982 1.129634 0.266888 14 1 0 -0.215294 0.829303 1.774629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529658 0.000000 3 C 2.563866 1.536522 0.000000 4 C 3.897354 2.563904 1.529665 0.000000 5 H 4.714856 3.514109 2.181828 1.092766 0.000000 6 H 4.102972 2.840138 2.173666 1.093370 1.766168 7 H 4.310987 2.822469 2.182137 1.094144 1.764347 8 H 1.092763 2.181834 3.514086 4.714904 5.626153 9 H 1.093370 2.173670 2.840156 4.102997 4.826124 10 H 1.094140 2.182094 2.822314 4.310868 4.979222 11 H 2.974655 2.168337 1.094983 2.148200 2.475898 12 H 2.630814 2.155037 1.096142 2.164379 2.519568 13 H 2.164379 1.096141 2.155070 2.630902 3.683124 14 H 2.148205 1.094983 2.168330 2.974694 3.922649 6 7 8 9 10 6 H 0.000000 7 H 1.764036 0.000000 8 H 4.826159 4.979403 0.000000 9 H 4.120496 4.735886 1.766156 0.000000 10 H 4.735759 4.710134 1.764365 1.764029 0.000000 11 H 3.063805 2.531631 3.922592 3.427142 2.832999 12 H 2.513664 3.082888 3.683057 2.488499 2.853789 13 H 2.488523 2.854008 2.519614 2.513650 3.082861 14 H 3.427110 2.833160 2.475888 3.063813 2.531642 11 12 13 14 11 H 0.000000 12 H 1.748206 0.000000 13 H 3.037231 2.657094 0.000000 14 H 2.397559 3.037203 1.748189 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5787674 3.6189560 3.4276522 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3598628322 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.14D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003425 -0.000183 -0.007927 Rot= 1.000000 0.000013 -0.000000 -0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507468204 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250191 0.000027839 -0.000179136 2 6 -0.000213404 0.000104349 0.001034686 3 6 -0.000604840 -0.000102478 0.000860747 4 6 -0.000041734 -0.000030399 -0.000305539 5 1 -0.000013258 -0.000004278 -0.000073640 6 1 0.000358929 0.000308163 0.000052564 7 1 -0.000340128 -0.000316892 -0.000080708 8 1 0.000060696 0.000004383 -0.000039280 9 1 -0.000283547 -0.000306880 -0.000223315 10 1 0.000291776 0.000317256 0.000193400 11 1 -0.001493056 -0.001205921 -0.000568229 12 1 0.001628473 0.001101360 -0.000109133 13 1 -0.001037226 -0.001102131 -0.001260290 14 1 0.001437126 0.001205629 0.000697874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628473 RMS 0.000674560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158488 RMS 0.000552756 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00284 0.01367 0.03717 0.03976 Eigenvalues --- 0.04586 0.04619 0.04960 0.05493 0.05591 Eigenvalues --- 0.07283 0.08191 0.09757 0.12139 0.12357 Eigenvalues --- 0.13021 0.14369 0.14877 0.15139 0.16997 Eigenvalues --- 0.21519 0.23128 0.27140 0.29522 0.30219 Eigenvalues --- 0.32512 0.33579 0.33698 0.33827 0.34115 Eigenvalues --- 0.34222 0.34292 0.34423 0.34976 0.35167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01707264D-04 EMin= 2.76169836D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01529743 RMS(Int)= 0.00021351 Iteration 2 RMS(Cart)= 0.00020115 RMS(Int)= 0.00006280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006280 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89063 -0.00011 0.00000 -0.00028 -0.00028 2.89035 R2 2.06502 -0.00004 0.00000 -0.00007 -0.00007 2.06496 R3 2.06617 0.00018 0.00000 -0.00003 -0.00003 2.06614 R4 2.06763 -0.00020 0.00000 -0.00009 -0.00009 2.06754 R5 2.90361 -0.00039 0.00000 -0.00276 -0.00276 2.90084 R6 2.07141 -0.00028 0.00000 0.00014 0.00014 2.07155 R7 2.06922 0.00036 0.00000 0.00036 0.00036 2.06958 R8 2.89065 -0.00011 0.00000 -0.00028 -0.00028 2.89037 R9 2.06922 0.00036 0.00000 0.00036 0.00036 2.06958 R10 2.07141 -0.00028 0.00000 0.00014 0.00014 2.07155 R11 2.06503 -0.00004 0.00000 -0.00007 -0.00007 2.06496 R12 2.06617 0.00018 0.00000 -0.00003 -0.00003 2.06614 R13 2.06763 -0.00020 0.00000 -0.00009 -0.00009 2.06754 A1 1.94642 -0.00001 0.00000 -0.00009 -0.00009 1.94633 A2 1.93437 0.00076 0.00000 0.00058 0.00058 1.93495 A3 1.94532 -0.00074 0.00000 -0.00036 -0.00036 1.94495 A4 1.88113 -0.00026 0.00000 -0.00022 -0.00022 1.88091 A5 1.87739 0.00027 0.00000 0.00006 0.00006 1.87744 A6 1.87611 -0.00001 0.00000 0.00002 0.00002 1.87613 A7 1.98054 -0.00021 0.00000 -0.00020 -0.00032 1.98022 A8 1.91866 -0.00091 0.00000 -0.02307 -0.02304 1.89562 A9 1.89778 0.00107 0.00000 0.02431 0.02435 1.92213 A10 1.89777 0.00105 0.00000 0.00096 0.00081 1.89859 A11 1.91698 -0.00100 0.00000 -0.00256 -0.00269 1.91429 A12 1.84744 -0.00001 0.00000 0.00045 0.00061 1.84805 A13 1.98058 -0.00020 0.00000 -0.00014 -0.00026 1.98032 A14 1.91699 -0.00100 0.00000 -0.00258 -0.00272 1.91427 A15 1.89773 0.00105 0.00000 0.00094 0.00080 1.89853 A16 1.89776 0.00107 0.00000 0.02431 0.02435 1.92211 A17 1.91865 -0.00092 0.00000 -0.02308 -0.02305 1.89560 A18 1.84747 -0.00001 0.00000 0.00044 0.00059 1.84806 A19 1.94640 -0.00002 0.00000 -0.00011 -0.00011 1.94629 A20 1.93436 0.00076 0.00000 0.00061 0.00061 1.93497 A21 1.94536 -0.00074 0.00000 -0.00035 -0.00035 1.94501 A22 1.88114 -0.00027 0.00000 -0.00023 -0.00023 1.88092 A23 1.87735 0.00027 0.00000 0.00005 0.00005 1.87740 A24 1.87612 -0.00001 0.00000 0.00002 0.00002 1.87613 D1 3.11140 -0.00049 0.00000 0.01092 0.01092 3.12232 D2 -1.04242 0.00005 0.00000 -0.00503 -0.00494 -1.04736 D3 0.97261 0.00014 0.00000 -0.00345 -0.00353 0.96908 D4 -1.07594 -0.00032 0.00000 0.01098 0.01098 -1.06495 D5 1.05343 0.00022 0.00000 -0.00496 -0.00488 1.04855 D6 3.06846 0.00031 0.00000 -0.00338 -0.00347 3.06499 D7 1.01284 -0.00032 0.00000 0.01116 0.01116 1.02400 D8 -3.14098 0.00022 0.00000 -0.00479 -0.00470 3.13751 D9 -1.12594 0.00032 0.00000 -0.00321 -0.00329 -1.12924 D10 2.76460 0.00007 0.00000 0.00000 0.00001 2.76461 D11 -1.39044 0.00058 0.00000 0.02944 0.02943 -1.36102 D12 0.62368 0.00061 0.00000 0.02908 0.02909 0.65277 D13 0.62366 0.00061 0.00000 0.02910 0.02911 0.65277 D14 2.75180 0.00112 0.00000 0.05854 0.05853 2.81033 D15 -1.51726 0.00116 0.00000 0.05817 0.05820 -1.45906 D16 -1.39046 0.00058 0.00000 0.02942 0.02940 -1.36105 D17 0.73769 0.00109 0.00000 0.05886 0.05882 0.79651 D18 2.75181 0.00112 0.00000 0.05849 0.05849 2.81030 D19 3.11152 -0.00049 0.00000 0.01094 0.01094 3.12245 D20 -1.07582 -0.00033 0.00000 0.01099 0.01099 -1.06482 D21 1.01299 -0.00032 0.00000 0.01119 0.01119 1.02418 D22 0.97270 0.00014 0.00000 -0.00344 -0.00352 0.96918 D23 3.06855 0.00031 0.00000 -0.00338 -0.00347 3.06509 D24 -1.12582 0.00032 0.00000 -0.00318 -0.00327 -1.12909 D25 -1.04234 0.00005 0.00000 -0.00500 -0.00491 -1.04725 D26 1.05351 0.00022 0.00000 -0.00494 -0.00485 1.04865 D27 -3.14087 0.00023 0.00000 -0.00474 -0.00465 3.13766 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.045452 0.001800 NO RMS Displacement 0.015310 0.001200 NO Predicted change in Energy=-2.049270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624632 -0.644584 0.269667 2 6 0 0.323722 0.333035 0.965573 3 6 0 1.593455 -0.332953 1.513889 4 6 0 2.750365 0.644555 1.727110 5 1 0 3.630159 0.141266 2.135426 6 1 0 3.042318 1.114110 0.783869 7 1 0 2.475481 1.444242 2.421361 8 1 0 -1.525204 -0.141455 -0.090726 9 1 0 -0.138179 -1.114036 -0.589635 10 1 0 -0.941280 -1.444335 0.945811 11 1 0 1.362406 -0.853291 2.449450 12 1 0 1.916539 -1.109313 0.810631 13 1 0 0.614052 1.109404 0.248185 14 1 0 -0.198907 0.853355 1.775223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529509 0.000000 3 C 2.562247 1.535061 0.000000 4 C 3.895718 2.562338 1.529518 0.000000 5 H 4.711885 3.512528 2.181595 1.092730 0.000000 6 H 4.099260 2.834406 2.173965 1.093354 1.765980 7 H 4.313199 2.825627 2.181719 1.094096 1.764309 8 H 1.092728 2.181613 3.512477 4.711988 5.622584 9 H 1.093354 2.173946 2.834336 4.099224 4.816857 10 H 1.094092 2.181666 2.825379 4.313019 4.982707 11 H 2.956912 2.165208 1.095176 2.166044 2.496088 12 H 2.639349 2.154400 1.096216 2.147383 2.501104 13 H 2.147388 1.096215 2.154445 2.639534 3.687258 14 H 2.166047 1.095175 2.165221 2.957045 3.911338 6 7 8 9 10 6 H 0.000000 7 H 1.763993 0.000000 8 H 4.817014 4.983021 0.000000 9 H 4.119067 4.737310 1.765974 0.000000 10 H 4.737185 4.711198 1.764334 1.763991 0.000000 11 H 3.076837 2.553112 3.911202 3.399380 2.813758 12 H 2.492329 3.070426 3.687111 2.486490 2.880563 13 H 2.486656 2.880925 2.501185 2.492285 3.070395 14 H 3.399458 2.814071 2.496092 3.076828 2.553120 11 12 13 14 11 H 0.000000 12 H 1.748811 0.000000 13 H 3.042659 2.633539 0.000000 14 H 2.409340 3.042633 1.748802 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5816787 3.6226807 3.4313477 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4005541635 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.20D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001895 -0.000732 0.004376 Rot= 1.000000 0.000058 -0.000000 -0.000130 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507671505 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001146755 -0.000413395 0.002153167 2 6 0.001296235 0.000790816 -0.002070079 3 6 0.000620007 -0.000789430 -0.002363168 4 6 -0.000783226 0.000411827 0.002311633 5 1 0.000001410 0.000001444 -0.000004922 6 1 -0.000000332 0.000004916 0.000000119 7 1 -0.000003079 -0.000004423 0.000000091 8 1 0.000000914 -0.000001199 -0.000002646 9 1 -0.000001510 -0.000004896 0.000001704 10 1 0.000001839 0.000004809 0.000003240 11 1 0.000008960 -0.000013000 -0.000003464 12 1 0.000028357 0.000014281 0.000001068 13 1 -0.000020231 -0.000014639 -0.000019698 14 1 -0.000002590 0.000012889 -0.000007043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363168 RMS 0.000778191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246183 RMS 0.000480303 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-2.05D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 9.3113D-01 4.2778D-01 Trust test= 9.92D-01 RLast= 1.43D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00284 0.01385 0.03709 0.03971 Eigenvalues --- 0.04586 0.04611 0.04961 0.05495 0.05588 Eigenvalues --- 0.07289 0.08189 0.09746 0.12083 0.12359 Eigenvalues --- 0.13009 0.14371 0.14881 0.15125 0.16994 Eigenvalues --- 0.21451 0.23113 0.27145 0.29514 0.30208 Eigenvalues --- 0.32508 0.33579 0.33702 0.33827 0.34115 Eigenvalues --- 0.34222 0.34291 0.34423 0.34977 0.35158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.99113474D-08 EMin= 2.76213746D-03 Quartic linear search produced a step of 0.01119. Iteration 1 RMS(Cart)= 0.00055317 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89035 -0.00001 -0.00000 0.00002 0.00001 2.89037 R2 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R3 2.06614 0.00000 -0.00000 0.00000 -0.00000 2.06614 R4 2.06754 -0.00000 -0.00000 -0.00000 -0.00000 2.06753 R5 2.90084 0.00004 -0.00003 0.00010 0.00007 2.90092 R6 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07154 R7 2.06958 0.00000 0.00000 -0.00001 -0.00001 2.06957 R8 2.89037 -0.00001 -0.00000 0.00001 0.00001 2.89038 R9 2.06958 0.00000 0.00000 -0.00001 -0.00001 2.06957 R10 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 R11 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R12 2.06614 0.00000 -0.00000 0.00000 0.00000 2.06614 R13 2.06754 -0.00000 -0.00000 -0.00000 -0.00000 2.06754 A1 1.94633 0.00000 -0.00000 0.00002 0.00002 1.94635 A2 1.93495 0.00001 0.00001 -0.00002 -0.00002 1.93494 A3 1.94495 -0.00001 -0.00000 0.00001 0.00000 1.94495 A4 1.88091 -0.00000 -0.00000 -0.00000 -0.00000 1.88091 A5 1.87744 0.00000 0.00000 0.00001 0.00001 1.87745 A6 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 A7 1.98022 -0.00002 -0.00000 -0.00009 -0.00009 1.98013 A8 1.89562 0.00089 -0.00026 -0.00008 -0.00034 1.89528 A9 1.92213 -0.00089 0.00027 -0.00010 0.00017 1.92230 A10 1.89859 -0.00001 0.00001 0.00001 0.00002 1.89860 A11 1.91429 0.00005 -0.00003 0.00024 0.00021 1.91450 A12 1.84805 -0.00001 0.00001 0.00002 0.00003 1.84808 A13 1.98032 -0.00002 -0.00000 -0.00011 -0.00011 1.98021 A14 1.91427 0.00005 -0.00003 0.00027 0.00024 1.91451 A15 1.89853 -0.00000 0.00001 0.00000 0.00001 1.89853 A16 1.92211 -0.00089 0.00027 -0.00010 0.00018 1.92229 A17 1.89560 0.00090 -0.00026 -0.00008 -0.00034 1.89526 A18 1.84806 -0.00001 0.00001 0.00002 0.00003 1.84809 A19 1.94629 0.00000 -0.00000 0.00003 0.00003 1.94632 A20 1.93497 0.00000 0.00001 -0.00004 -0.00003 1.93494 A21 1.94501 -0.00001 -0.00000 0.00000 -0.00000 1.94501 A22 1.88092 -0.00000 -0.00000 -0.00000 -0.00001 1.88091 A23 1.87740 0.00000 0.00000 0.00001 0.00001 1.87741 A24 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 D1 3.12232 -0.00041 0.00012 0.00076 0.00088 3.12320 D2 -1.04736 0.00020 -0.00006 0.00065 0.00060 -1.04677 D3 0.96908 0.00021 -0.00004 0.00058 0.00054 0.96962 D4 -1.06495 -0.00041 0.00012 0.00075 0.00088 -1.06408 D5 1.04855 0.00021 -0.00005 0.00065 0.00059 1.04914 D6 3.06499 0.00021 -0.00004 0.00057 0.00054 3.06553 D7 1.02400 -0.00041 0.00012 0.00073 0.00085 1.02485 D8 3.13751 0.00021 -0.00005 0.00062 0.00057 3.13807 D9 -1.12924 0.00021 -0.00004 0.00055 0.00051 -1.12873 D10 2.76461 0.00225 0.00000 0.00000 -0.00000 2.76460 D11 -1.36102 0.00111 0.00033 -0.00000 0.00033 -1.36069 D12 0.65277 0.00112 0.00033 0.00017 0.00050 0.65327 D13 0.65277 0.00112 0.00033 0.00016 0.00048 0.65325 D14 2.81033 -0.00002 0.00066 0.00015 0.00081 2.81114 D15 -1.45906 -0.00000 0.00065 0.00033 0.00098 -1.45808 D16 -1.36105 0.00111 0.00033 -0.00001 0.00032 -1.36073 D17 0.79651 -0.00003 0.00066 -0.00001 0.00065 0.79716 D18 2.81030 -0.00001 0.00065 0.00016 0.00082 2.81112 D19 3.12245 -0.00041 0.00012 0.00074 0.00086 3.12332 D20 -1.06482 -0.00041 0.00012 0.00073 0.00086 -1.06397 D21 1.02418 -0.00041 0.00013 0.00070 0.00082 1.02500 D22 0.96918 0.00021 -0.00004 0.00054 0.00050 0.96968 D23 3.06509 0.00021 -0.00004 0.00053 0.00049 3.06558 D24 -1.12909 0.00021 -0.00004 0.00050 0.00046 -1.12863 D25 -1.04725 0.00020 -0.00005 0.00061 0.00056 -1.04669 D26 1.04865 0.00021 -0.00005 0.00061 0.00055 1.04921 D27 3.13766 0.00021 -0.00005 0.00057 0.00052 3.13818 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-4.624391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5164 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8647 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4375 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7682 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5695 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4944 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4583 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.611 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 110.1299 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 108.781 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.6809 -DE/DX = 0.0001 ! ! A12 A(13,2,14) 105.8854 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.464 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6797 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 108.7775 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.1289 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.6099 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.886 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5141 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8657 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.441 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7686 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5669 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4944 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.8956 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -60.0096 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.524 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.0174 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 60.0774 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.611 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.671 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.7658 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.7006 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 158.4002 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) -77.9805 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) 37.4011 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) 37.401 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) 161.0202 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -83.5982 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -77.9825 -DE/DX = 0.0011 ! ! D17 D(14,2,3,11) 45.6368 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 161.0184 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9035 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.0099 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.6814 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.5299 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.6165 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.6922 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -60.0032 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.0834 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.7747 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901072 RMS(Int)= 0.00637122 Iteration 2 RMS(Cart)= 0.00006466 RMS(Int)= 0.00637112 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637112 Iteration 1 RMS(Cart)= 0.00592391 RMS(Int)= 0.00419292 Iteration 2 RMS(Cart)= 0.00389609 RMS(Int)= 0.00464067 Iteration 3 RMS(Cart)= 0.00256295 RMS(Int)= 0.00533434 Iteration 4 RMS(Cart)= 0.00168619 RMS(Int)= 0.00590577 Iteration 5 RMS(Cart)= 0.00110946 RMS(Int)= 0.00631779 Iteration 6 RMS(Cart)= 0.00073003 RMS(Int)= 0.00660147 Iteration 7 RMS(Cart)= 0.00048039 RMS(Int)= 0.00679287 Iteration 8 RMS(Cart)= 0.00031612 RMS(Int)= 0.00692069 Iteration 9 RMS(Cart)= 0.00020802 RMS(Int)= 0.00700556 Iteration 10 RMS(Cart)= 0.00013689 RMS(Int)= 0.00706173 Iteration 11 RMS(Cart)= 0.00009008 RMS(Int)= 0.00709883 Iteration 12 RMS(Cart)= 0.00005928 RMS(Int)= 0.00712330 Iteration 13 RMS(Cart)= 0.00003901 RMS(Int)= 0.00713943 Iteration 14 RMS(Cart)= 0.00002567 RMS(Int)= 0.00715005 Iteration 15 RMS(Cart)= 0.00001689 RMS(Int)= 0.00715705 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00716165 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00716469 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00716668 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716799 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00716886 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00716943 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00716980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634397 -0.647270 0.280552 2 6 0 0.336164 0.334728 0.938798 3 6 0 1.604427 -0.334660 1.486481 4 6 0 2.749128 0.647246 1.741682 5 1 0 3.624324 0.142931 2.158538 6 1 0 3.056614 1.136618 0.813530 7 1 0 2.453887 1.431690 2.444949 8 1 0 -1.538010 -0.143076 -0.070639 9 1 0 -0.169593 -1.136566 -0.579707 10 1 0 -0.943689 -1.431764 0.977692 11 1 0 1.373493 -0.855685 2.421682 12 1 0 1.925265 -1.110799 0.781953 13 1 0 0.628954 1.110890 0.222187 14 1 0 -0.186272 0.855719 1.748136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529573 0.000000 3 C 2.562093 1.535099 0.000000 4 C 3.906266 2.562165 1.529578 0.000000 5 H 4.721012 3.512343 2.181682 1.092735 0.000000 6 H 4.133990 2.838938 2.174021 1.093388 1.766000 7 H 4.306296 2.820739 2.181796 1.094123 1.764328 8 H 1.092733 2.181694 3.512299 4.721088 5.630340 9 H 1.093389 2.174018 2.838897 4.133977 4.850660 10 H 1.094120 2.181749 2.820532 4.306143 4.974013 11 H 2.942702 2.166121 1.095170 2.147924 2.476433 12 H 2.649176 2.153925 1.096215 2.165768 2.520640 13 H 2.165777 1.096214 2.153974 2.649334 3.695760 14 H 2.147928 1.095171 2.166119 2.942801 3.898351 6 7 8 9 10 6 H 0.000000 7 H 1.764051 0.000000 8 H 4.850767 4.974265 0.000000 9 H 4.185318 4.756798 1.765995 0.000000 10 H 4.756675 4.679288 1.764351 1.764046 0.000000 11 H 3.064037 2.529798 3.898247 3.386494 2.790395 12 H 2.516312 3.083706 3.695630 2.498642 2.893481 13 H 2.498776 2.893780 2.520697 2.516301 3.083681 14 H 3.386547 2.790650 2.476435 3.064038 2.529791 11 12 13 14 11 H 0.000000 12 H 1.748784 0.000000 13 H 3.042949 2.632426 0.000000 14 H 2.411522 3.042908 1.748778 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8617708 3.6154833 3.4158777 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3710328794 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003451 -0.000143 -0.007984 Rot= 1.000000 0.000011 0.000000 -0.000025 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507866695 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337647 0.000054248 -0.000393373 2 6 -0.000351557 0.000015513 0.001232090 3 6 -0.000652514 -0.000013668 0.001096141 4 6 0.000053540 -0.000057240 -0.000514160 5 1 -0.000006747 -0.000004524 -0.000079726 6 1 0.000358856 0.000313830 0.000064699 7 1 -0.000337020 -0.000323468 -0.000097636 8 1 0.000060826 0.000004433 -0.000048464 9 1 -0.000291901 -0.000312075 -0.000214651 10 1 0.000300815 0.000323729 0.000179787 11 1 -0.001469804 -0.001194129 -0.000618845 12 1 0.001615186 0.001103184 -0.000044248 13 1 -0.001074475 -0.001103849 -0.001206456 14 1 0.001457146 0.001194015 0.000644843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615186 RMS 0.000695733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146239 RMS 0.000551678 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00284 0.01384 0.03719 0.03975 Eigenvalues --- 0.04586 0.04621 0.04959 0.05494 0.05588 Eigenvalues --- 0.07284 0.08185 0.09747 0.12139 0.12358 Eigenvalues --- 0.13022 0.14370 0.14872 0.15119 0.16997 Eigenvalues --- 0.21523 0.23124 0.27143 0.29522 0.30220 Eigenvalues --- 0.32508 0.33579 0.33698 0.33827 0.34115 Eigenvalues --- 0.34222 0.34292 0.34423 0.34976 0.35167 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92429836D-04 EMin= 2.76169438D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01521897 RMS(Int)= 0.00020526 Iteration 2 RMS(Cart)= 0.00019346 RMS(Int)= 0.00006015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006015 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89047 -0.00010 0.00000 -0.00026 -0.00026 2.89022 R2 2.06497 -0.00003 0.00000 -0.00006 -0.00006 2.06490 R3 2.06620 0.00018 0.00000 -0.00000 -0.00000 2.06620 R4 2.06759 -0.00020 0.00000 -0.00012 -0.00012 2.06747 R5 2.90092 -0.00035 0.00000 -0.00251 -0.00251 2.89841 R6 2.07154 -0.00028 0.00000 0.00010 0.00010 2.07164 R7 2.06957 0.00035 0.00000 0.00036 0.00036 2.06993 R8 2.89048 -0.00010 0.00000 -0.00026 -0.00026 2.89022 R9 2.06957 0.00035 0.00000 0.00036 0.00036 2.06993 R10 2.07155 -0.00028 0.00000 0.00010 0.00010 2.07164 R11 2.06497 -0.00003 0.00000 -0.00006 -0.00006 2.06491 R12 2.06620 0.00019 0.00000 -0.00000 -0.00000 2.06620 R13 2.06759 -0.00020 0.00000 -0.00012 -0.00012 2.06747 A1 1.94636 -0.00001 0.00000 -0.00010 -0.00010 1.94625 A2 1.93494 0.00076 0.00000 0.00073 0.00073 1.93567 A3 1.94496 -0.00075 0.00000 -0.00049 -0.00049 1.94447 A4 1.88089 -0.00027 0.00000 -0.00027 -0.00027 1.88062 A5 1.87743 0.00027 0.00000 0.00011 0.00011 1.87753 A6 1.87614 -0.00001 0.00000 0.00003 0.00003 1.87616 A7 1.97994 -0.00018 0.00000 -0.00015 -0.00027 1.97967 A8 1.92061 -0.00101 0.00000 -0.02273 -0.02270 1.89791 A9 1.89732 0.00115 0.00000 0.02385 0.02389 1.92120 A10 1.89791 0.00105 0.00000 0.00124 0.00110 1.89901 A11 1.91548 -0.00100 0.00000 -0.00267 -0.00280 1.91268 A12 1.84802 -0.00001 0.00000 0.00040 0.00055 1.84857 A13 1.98002 -0.00018 0.00000 -0.00009 -0.00020 1.97981 A14 1.91548 -0.00101 0.00000 -0.00271 -0.00284 1.91264 A15 1.89784 0.00105 0.00000 0.00122 0.00108 1.89892 A16 1.89731 0.00115 0.00000 0.02386 0.02390 1.92121 A17 1.92059 -0.00101 0.00000 -0.02274 -0.02271 1.89788 A18 1.84803 -0.00001 0.00000 0.00038 0.00053 1.84856 A19 1.94633 -0.00001 0.00000 -0.00012 -0.00012 1.94622 A20 1.93494 0.00077 0.00000 0.00075 0.00075 1.93569 A21 1.94502 -0.00075 0.00000 -0.00048 -0.00048 1.94454 A22 1.88090 -0.00027 0.00000 -0.00028 -0.00028 1.88061 A23 1.87739 0.00028 0.00000 0.00010 0.00010 1.87749 A24 1.87614 -0.00001 0.00000 0.00001 0.00001 1.87616 D1 3.11159 -0.00045 0.00000 0.01165 0.01165 3.12324 D2 -1.04104 0.00004 0.00000 -0.00368 -0.00360 -1.04464 D3 0.97549 0.00012 0.00000 -0.00219 -0.00228 0.97321 D4 -1.07569 -0.00028 0.00000 0.01173 0.01173 -1.06396 D5 1.05486 0.00021 0.00000 -0.00360 -0.00352 1.05134 D6 3.07139 0.00029 0.00000 -0.00212 -0.00220 3.06919 D7 1.01327 -0.00028 0.00000 0.01192 0.01192 1.02519 D8 -3.13936 0.00021 0.00000 -0.00341 -0.00333 3.14050 D9 -1.12283 0.00030 0.00000 -0.00192 -0.00201 -1.12484 D10 2.82743 -0.00015 0.00000 0.00000 0.00001 2.82744 D11 -1.32970 0.00047 0.00000 0.02876 0.02874 -1.30096 D12 0.68432 0.00050 0.00000 0.02841 0.02843 0.71275 D13 0.68430 0.00050 0.00000 0.02843 0.02845 0.71275 D14 2.81035 0.00112 0.00000 0.05719 0.05719 2.86754 D15 -1.45880 0.00115 0.00000 0.05685 0.05687 -1.40193 D16 -1.32975 0.00047 0.00000 0.02872 0.02871 -1.30104 D17 0.79630 0.00109 0.00000 0.05748 0.05745 0.85375 D18 2.81033 0.00112 0.00000 0.05714 0.05713 2.86746 D19 3.11171 -0.00045 0.00000 0.01170 0.01170 3.12341 D20 -1.07558 -0.00029 0.00000 0.01177 0.01177 -1.06381 D21 1.01342 -0.00028 0.00000 0.01197 0.01197 1.02539 D22 0.97556 0.00012 0.00000 -0.00215 -0.00224 0.97332 D23 3.07145 0.00029 0.00000 -0.00208 -0.00216 3.06928 D24 -1.12273 0.00030 0.00000 -0.00188 -0.00196 -1.12469 D25 -1.04097 0.00004 0.00000 -0.00362 -0.00354 -1.04450 D26 1.05492 0.00021 0.00000 -0.00355 -0.00346 1.05146 D27 -3.13926 0.00021 0.00000 -0.00334 -0.00326 3.14067 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.043823 0.001800 NO RMS Displacement 0.015230 0.001200 NO Predicted change in Energy=-2.000282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635066 -0.648118 0.284815 2 6 0 0.334980 0.334329 0.942834 3 6 0 1.602268 -0.334206 1.490097 4 6 0 2.746509 0.648072 1.745099 5 1 0 3.625891 0.142158 2.150978 6 1 0 3.046384 1.146605 0.819337 7 1 0 2.454420 1.425321 2.457511 8 1 0 -1.533610 -0.142403 -0.076935 9 1 0 -0.166741 -1.146536 -0.568264 10 1 0 -0.953095 -1.425436 0.985955 11 1 0 1.362264 -0.878828 2.409664 12 1 0 1.940760 -1.090598 0.772397 13 1 0 0.625236 1.090729 0.204317 14 1 0 -0.169905 0.878909 1.748029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529437 0.000000 3 C 2.560646 1.533771 0.000000 4 C 3.904816 2.560769 1.529439 0.000000 5 H 4.718353 3.510931 2.181453 1.092703 0.000000 6 H 4.130353 2.833153 2.174440 1.093387 1.765790 7 H 4.308675 2.824277 2.181282 1.094059 1.764318 8 H 1.092700 2.181474 3.510856 4.718483 5.627169 9 H 1.093386 2.174420 2.833041 4.130290 4.841391 10 H 1.094058 2.181231 2.823973 4.308458 4.978127 11 H 2.925327 2.163019 1.095362 2.165457 2.496665 12 H 2.658648 2.153601 1.096266 2.149036 2.501967 13 H 2.149054 1.096265 2.153662 2.658901 3.700433 14 H 2.165452 1.095361 2.163047 2.925537 3.887575 6 7 8 9 10 6 H 0.000000 7 H 1.764007 0.000000 8 H 4.841610 4.978510 0.000000 9 H 4.184268 4.758177 1.765791 0.000000 10 H 4.758044 4.680112 1.764343 1.764011 0.000000 11 H 3.076975 2.550333 3.887362 3.358211 2.772475 12 H 2.495933 3.071369 3.700229 2.498413 2.920980 13 H 2.498665 2.921429 2.502066 2.495890 3.071348 14 H 3.358369 2.772906 2.496650 3.076955 2.550324 11 12 13 14 11 H 0.000000 12 H 1.749327 0.000000 13 H 3.047281 2.609887 0.000000 14 H 2.423828 3.047249 1.749332 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8652618 3.6187422 3.4191240 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4072730490 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001842 -0.000636 0.004260 Rot= 1.000000 0.000050 0.000000 -0.000113 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508065343 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988380 -0.000299109 0.001918497 2 6 0.001094266 0.000599436 -0.001854511 3 6 0.000601562 -0.000599589 -0.002069826 4 6 -0.000721556 0.000297552 0.002036906 5 1 0.000001348 0.000001506 -0.000005331 6 1 -0.000001417 0.000005267 0.000000100 7 1 -0.000003374 -0.000004710 0.000001103 8 1 0.000001158 -0.000001449 -0.000003888 9 1 -0.000000081 -0.000004928 0.000002557 10 1 0.000000890 0.000005584 0.000003168 11 1 0.000011053 -0.000011308 -0.000003685 12 1 0.000031082 0.000015855 0.000004196 13 1 -0.000023517 -0.000015699 -0.000019778 14 1 -0.000003032 0.000011591 -0.000009509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069826 RMS 0.000681556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978947 RMS 0.000423247 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 46 out of 101 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= -1.99D-04 DEPred=-2.00D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 9.3113D-01 4.1861D-01 Trust test= 9.93D-01 RLast= 1.40D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00284 0.01400 0.03712 0.03970 Eigenvalues --- 0.04585 0.04613 0.04961 0.05497 0.05586 Eigenvalues --- 0.07291 0.08183 0.09736 0.12085 0.12359 Eigenvalues --- 0.13011 0.14371 0.14876 0.15108 0.16994 Eigenvalues --- 0.21458 0.23110 0.27150 0.29514 0.30210 Eigenvalues --- 0.32504 0.33579 0.33701 0.33826 0.34115 Eigenvalues --- 0.34222 0.34291 0.34423 0.34977 0.35159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.60446819D-08 EMin= 2.76180040D-03 Quartic linear search produced a step of 0.01156. Iteration 1 RMS(Cart)= 0.00067613 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89022 -0.00001 -0.00000 0.00001 0.00001 2.89022 R2 2.06490 -0.00000 -0.00000 0.00000 0.00000 2.06490 R3 2.06620 0.00000 -0.00000 0.00000 0.00000 2.06620 R4 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 R5 2.89841 0.00005 -0.00003 0.00014 0.00012 2.89852 R6 2.07164 -0.00000 0.00000 -0.00001 -0.00001 2.07163 R7 2.06993 0.00000 0.00000 -0.00002 -0.00001 2.06992 R8 2.89022 -0.00001 -0.00000 0.00000 0.00000 2.89022 R9 2.06993 0.00000 0.00000 -0.00002 -0.00002 2.06992 R10 2.07164 -0.00000 0.00000 -0.00001 -0.00001 2.07163 R11 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R12 2.06620 0.00000 -0.00000 0.00000 0.00000 2.06620 R13 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 A1 1.94625 0.00000 -0.00000 0.00003 0.00003 1.94628 A2 1.93567 0.00000 0.00001 -0.00004 -0.00003 1.93564 A3 1.94447 -0.00001 -0.00001 0.00001 0.00001 1.94448 A4 1.88062 -0.00000 -0.00000 0.00000 -0.00000 1.88062 A5 1.87753 0.00000 0.00000 0.00001 0.00001 1.87754 A6 1.87616 0.00000 0.00000 -0.00001 -0.00001 1.87615 A7 1.97967 -0.00002 -0.00000 -0.00009 -0.00009 1.97958 A8 1.89791 0.00078 -0.00026 -0.00009 -0.00036 1.89755 A9 1.92120 -0.00079 0.00028 -0.00011 0.00017 1.92137 A10 1.89901 -0.00000 0.00001 0.00002 0.00003 1.89903 A11 1.91268 0.00005 -0.00003 0.00025 0.00022 1.91290 A12 1.84857 -0.00001 0.00001 0.00003 0.00004 1.84860 A13 1.97981 -0.00002 -0.00000 -0.00012 -0.00013 1.97969 A14 1.91264 0.00005 -0.00003 0.00028 0.00025 1.91289 A15 1.89892 -0.00000 0.00001 0.00002 0.00003 1.89895 A16 1.92121 -0.00079 0.00028 -0.00011 0.00016 1.92137 A17 1.89788 0.00079 -0.00026 -0.00009 -0.00035 1.89752 A18 1.84856 -0.00001 0.00001 0.00004 0.00004 1.84860 A19 1.94622 0.00000 -0.00000 0.00004 0.00004 1.94626 A20 1.93569 0.00000 0.00001 -0.00006 -0.00005 1.93565 A21 1.94454 -0.00001 -0.00001 0.00000 -0.00000 1.94454 A22 1.88061 -0.00000 -0.00000 0.00000 -0.00000 1.88061 A23 1.87749 0.00000 0.00000 0.00002 0.00002 1.87751 A24 1.87616 0.00000 0.00000 -0.00001 -0.00001 1.87615 D1 3.12324 -0.00036 0.00013 0.00098 0.00112 3.12436 D2 -1.04464 0.00018 -0.00004 0.00088 0.00084 -1.04380 D3 0.97321 0.00018 -0.00003 0.00080 0.00077 0.97398 D4 -1.06396 -0.00036 0.00014 0.00098 0.00111 -1.06285 D5 1.05134 0.00019 -0.00004 0.00087 0.00083 1.05217 D6 3.06919 0.00019 -0.00003 0.00079 0.00077 3.06996 D7 1.02519 -0.00036 0.00014 0.00094 0.00108 1.02628 D8 3.14050 0.00018 -0.00004 0.00084 0.00080 3.14130 D9 -1.12484 0.00019 -0.00002 0.00076 0.00074 -1.12410 D10 2.82744 0.00198 0.00000 0.00000 -0.00000 2.82744 D11 -1.30096 0.00098 0.00033 -0.00002 0.00031 -1.30065 D12 0.71275 0.00099 0.00033 0.00019 0.00052 0.71327 D13 0.71275 0.00099 0.00033 0.00017 0.00050 0.71325 D14 2.86754 -0.00001 0.00066 0.00015 0.00081 2.86835 D15 -1.40193 0.00000 0.00066 0.00035 0.00101 -1.40092 D16 -1.30104 0.00098 0.00033 -0.00002 0.00031 -1.30073 D17 0.85375 -0.00003 0.00066 -0.00004 0.00063 0.85438 D18 2.86746 -0.00001 0.00066 0.00017 0.00083 2.86829 D19 3.12341 -0.00036 0.00014 0.00094 0.00107 3.12448 D20 -1.06381 -0.00036 0.00014 0.00093 0.00106 -1.06275 D21 1.02539 -0.00036 0.00014 0.00088 0.00102 1.02642 D22 0.97332 0.00018 -0.00003 0.00074 0.00071 0.97403 D23 3.06928 0.00019 -0.00002 0.00073 0.00070 3.06999 D24 -1.12469 0.00018 -0.00002 0.00069 0.00066 -1.12403 D25 -1.04450 0.00018 -0.00004 0.00081 0.00077 -1.04373 D26 1.05146 0.00019 -0.00004 0.00080 0.00076 1.05222 D27 3.14067 0.00018 -0.00004 0.00076 0.00072 3.14139 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001819 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-6.321351D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635067 -0.648106 0.284899 2 6 0 0.334948 0.334374 0.942921 3 6 0 1.602247 -0.334278 1.490185 4 6 0 2.746436 0.648070 1.745156 5 1 0 3.626245 0.142082 2.150016 6 1 0 3.045508 1.147374 0.819548 7 1 0 2.454648 1.424715 2.458349 8 1 0 -1.533127 -0.142267 -0.077881 9 1 0 -0.166321 -1.147333 -0.567476 10 1 0 -0.953940 -1.424796 0.986350 11 1 0 1.362410 -0.879252 2.409577 12 1 0 1.941017 -1.090304 0.772238 13 1 0 0.625193 1.090431 0.204053 14 1 0 -0.169902 0.879291 1.747901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529441 0.000000 3 C 2.560621 1.533833 0.000000 4 C 3.904739 2.560715 1.529440 0.000000 5 H 4.718246 3.510939 2.181482 1.092703 0.000000 6 H 4.129920 2.832548 2.174408 1.093388 1.765789 7 H 4.308922 2.824623 2.181280 1.094057 1.764328 8 H 1.092700 2.181496 3.510879 4.718342 5.627033 9 H 1.093387 2.174402 2.832466 4.129878 4.840549 10 H 1.094057 2.181238 2.824389 4.308752 4.978687 11 H 2.925337 2.163250 1.095354 2.165571 2.497088 12 H 2.658806 2.153671 1.096261 2.148770 2.501408 13 H 2.148791 1.096262 2.153733 2.659013 3.700331 14 H 2.165570 1.095354 2.163257 2.925491 3.887918 6 7 8 9 10 6 H 0.000000 7 H 1.764002 0.000000 8 H 4.840708 4.978981 0.000000 9 H 4.183941 4.758206 1.765791 0.000000 10 H 4.758095 4.680274 1.764348 1.764002 0.000000 11 H 3.077049 2.550221 3.887766 3.357339 2.772845 12 H 2.495865 3.071173 3.700156 2.497791 2.922073 13 H 2.498000 2.922414 2.501475 2.495865 3.071159 14 H 3.357465 2.773173 2.497087 3.077042 2.550195 11 12 13 14 11 H 0.000000 12 H 1.749345 0.000000 13 H 3.047536 2.609565 0.000000 14 H 2.424514 3.047491 1.749349 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8632388 3.6188712 3.4191944 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4071093217 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000036 0.000004 0.000088 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508065411 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001005258 -0.000310185 0.001941655 2 6 0.001112986 0.000555538 -0.001893594 3 6 0.000617963 -0.000555802 -0.002113670 4 6 -0.000725424 0.000309076 0.002063177 5 1 -0.000001170 0.000000619 -0.000000853 6 1 0.000000131 0.000001245 0.000000629 7 1 0.000001280 0.000000110 0.000001227 8 1 -0.000000255 -0.000000767 0.000000496 9 1 -0.000000360 0.000000087 0.000001473 10 1 -0.000001425 0.000000809 0.000000332 11 1 0.000002771 0.000000672 0.000000506 12 1 0.000000177 -0.000000375 0.000000486 13 1 0.000000785 -0.000000762 0.000000506 14 1 -0.000002203 -0.000000264 -0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113670 RMS 0.000690871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004244 RMS 0.000428515 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 46 out of 101 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= -6.79D-08 DEPred=-6.32D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.22D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00258 0.00281 0.01384 0.03714 0.03986 Eigenvalues --- 0.04589 0.04613 0.04951 0.05497 0.05586 Eigenvalues --- 0.07194 0.08183 0.09812 0.12086 0.12347 Eigenvalues --- 0.13011 0.14435 0.14869 0.15221 0.17001 Eigenvalues --- 0.21582 0.23356 0.27112 0.29507 0.30234 Eigenvalues --- 0.32501 0.33589 0.33704 0.33827 0.34115 Eigenvalues --- 0.34221 0.34292 0.34422 0.34976 0.35155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24842247D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15718 -0.15718 Iteration 1 RMS(Cart)= 0.00011261 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89022 0.00000 0.00000 0.00001 0.00001 2.89023 R2 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 R3 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R4 2.06747 -0.00000 -0.00000 -0.00000 -0.00000 2.06747 R5 2.89852 0.00000 0.00002 -0.00001 0.00000 2.89853 R6 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 R7 2.06992 -0.00000 -0.00000 -0.00000 -0.00000 2.06992 R8 2.89022 0.00000 0.00000 0.00000 0.00000 2.89023 R9 2.06992 -0.00000 -0.00000 0.00000 -0.00000 2.06992 R10 2.07163 -0.00000 -0.00000 0.00000 0.00000 2.07163 R11 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R12 2.06620 -0.00000 0.00000 0.00000 0.00000 2.06620 R13 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 A1 1.94628 0.00000 0.00000 -0.00001 -0.00000 1.94627 A2 1.93564 -0.00000 -0.00000 0.00001 0.00000 1.93564 A3 1.94448 0.00000 0.00000 0.00000 0.00000 1.94448 A4 1.88062 0.00000 -0.00000 0.00000 0.00000 1.88062 A5 1.87754 -0.00000 0.00000 -0.00001 -0.00001 1.87754 A6 1.87615 0.00000 -0.00000 0.00001 0.00000 1.87616 A7 1.97958 0.00001 -0.00001 0.00004 0.00003 1.97960 A8 1.89755 0.00081 -0.00006 0.00004 -0.00002 1.89754 A9 1.92137 -0.00080 0.00003 -0.00005 -0.00002 1.92135 A10 1.89903 -0.00002 0.00000 -0.00003 -0.00003 1.89901 A11 1.91290 0.00003 0.00003 0.00000 0.00004 1.91294 A12 1.84860 -0.00000 0.00001 -0.00001 -0.00000 1.84860 A13 1.97969 0.00000 -0.00002 0.00003 0.00001 1.97970 A14 1.91289 0.00003 0.00004 -0.00001 0.00002 1.91291 A15 1.89895 -0.00002 0.00000 -0.00001 -0.00000 1.89895 A16 1.92137 -0.00080 0.00003 -0.00005 -0.00003 1.92135 A17 1.89752 0.00081 -0.00006 0.00005 -0.00001 1.89752 A18 1.84860 -0.00001 0.00001 -0.00001 -0.00000 1.84860 A19 1.94626 -0.00000 0.00001 -0.00002 -0.00001 1.94624 A20 1.93565 0.00000 -0.00001 0.00002 0.00001 1.93566 A21 1.94454 0.00000 -0.00000 0.00001 0.00001 1.94454 A22 1.88061 -0.00000 -0.00000 -0.00000 -0.00000 1.88061 A23 1.87751 -0.00000 0.00000 -0.00001 -0.00001 1.87750 A24 1.87615 -0.00000 -0.00000 0.00000 -0.00000 1.87615 D1 3.12436 -0.00037 0.00018 0.00001 0.00019 3.12455 D2 -1.04380 0.00018 0.00013 0.00003 0.00016 -1.04364 D3 0.97398 0.00019 0.00012 0.00002 0.00014 0.97412 D4 -1.06285 -0.00037 0.00017 0.00001 0.00019 -1.06266 D5 1.05217 0.00018 0.00013 0.00003 0.00016 1.05233 D6 3.06996 0.00019 0.00012 0.00002 0.00014 3.07010 D7 1.02628 -0.00037 0.00017 0.00003 0.00020 1.02647 D8 3.14130 0.00018 0.00013 0.00004 0.00017 3.14147 D9 -1.12410 0.00019 0.00012 0.00003 0.00015 -1.12395 D10 2.82744 0.00200 -0.00000 0.00000 0.00000 2.82744 D11 -1.30065 0.00099 0.00005 -0.00005 -0.00000 -1.30065 D12 0.71327 0.00099 0.00008 -0.00008 0.00000 0.71327 D13 0.71325 0.00099 0.00008 -0.00005 0.00002 0.71327 D14 2.86835 -0.00003 0.00013 -0.00011 0.00002 2.86837 D15 -1.40092 -0.00003 0.00016 -0.00013 0.00002 -1.40090 D16 -1.30073 0.00099 0.00005 -0.00003 0.00002 -1.30070 D17 0.85438 -0.00002 0.00010 -0.00008 0.00002 0.85439 D18 2.86829 -0.00002 0.00013 -0.00011 0.00002 2.86831 D19 3.12448 -0.00037 0.00017 0.00001 0.00018 3.12466 D20 -1.06275 -0.00037 0.00017 0.00001 0.00018 -1.06257 D21 1.02642 -0.00037 0.00016 0.00003 0.00019 1.02661 D22 0.97403 0.00019 0.00011 0.00005 0.00016 0.97419 D23 3.06999 0.00019 0.00011 0.00005 0.00016 3.07015 D24 -1.12403 0.00019 0.00010 0.00007 0.00017 -1.12386 D25 -1.04373 0.00018 0.00012 0.00006 0.00018 -1.04355 D26 1.05222 0.00018 0.00012 0.00006 0.00018 1.05240 D27 3.14139 0.00018 0.00011 0.00008 0.00020 3.14158 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.097041D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5136 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.904 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4102 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7516 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5753 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4956 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4213 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.7217 -DE/DX = 0.0008 ! ! A9 A(1,2,14) 110.0864 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 108.8066 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.6011 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9172 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4278 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.6005 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8018 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.0866 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 108.7201 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.9169 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5123 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9044 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4137 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.751 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5733 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4954 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0127 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -59.8055 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.8051 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.8967 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 60.2851 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.8957 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.8013 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.9831 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.4062 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 162.0001 -DE/DX = 0.002 ! ! D11 D(1,2,3,11) -74.5217 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) 40.8671 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) 40.866 -DE/DX = 0.001 ! ! D14 D(13,2,3,11) 164.3442 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -80.2669 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -74.5261 -DE/DX = 0.001 ! ! D17 D(14,2,3,11) 48.9521 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 164.3409 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0196 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -60.8911 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.8093 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.808 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.8973 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.4023 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.8016 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.2878 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.9882 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899610 RMS(Int)= 0.00637162 Iteration 2 RMS(Cart)= 0.00006500 RMS(Int)= 0.00637153 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637153 Iteration 1 RMS(Cart)= 0.00591560 RMS(Int)= 0.00419340 Iteration 2 RMS(Cart)= 0.00389138 RMS(Int)= 0.00464118 Iteration 3 RMS(Cart)= 0.00256025 RMS(Int)= 0.00533495 Iteration 4 RMS(Cart)= 0.00168466 RMS(Int)= 0.00590653 Iteration 5 RMS(Cart)= 0.00110859 RMS(Int)= 0.00631869 Iteration 6 RMS(Cart)= 0.00072954 RMS(Int)= 0.00660250 Iteration 7 RMS(Cart)= 0.00048011 RMS(Int)= 0.00679400 Iteration 8 RMS(Cart)= 0.00031597 RMS(Int)= 0.00692190 Iteration 9 RMS(Cart)= 0.00020795 RMS(Int)= 0.00700684 Iteration 10 RMS(Cart)= 0.00013686 RMS(Int)= 0.00706305 Iteration 11 RMS(Cart)= 0.00009007 RMS(Int)= 0.00710019 Iteration 12 RMS(Cart)= 0.00005928 RMS(Int)= 0.00712468 Iteration 13 RMS(Cart)= 0.00003901 RMS(Int)= 0.00714083 Iteration 14 RMS(Cart)= 0.00002568 RMS(Int)= 0.00715146 Iteration 15 RMS(Cart)= 0.00001690 RMS(Int)= 0.00715847 Iteration 16 RMS(Cart)= 0.00001112 RMS(Int)= 0.00716308 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00716612 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00716812 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00716943 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717030 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00717087 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00717124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644108 -0.650319 0.296097 2 6 0 0.347349 0.335721 0.915863 3 6 0 1.613448 -0.335636 1.462602 4 6 0 2.744477 0.650287 1.759408 5 1 0 3.619478 0.143449 2.173528 6 1 0 3.059068 1.168595 0.849483 7 1 0 2.431836 1.411635 2.480263 8 1 0 -1.545611 -0.143622 -0.056825 9 1 0 -0.197414 -1.168540 -0.556827 10 1 0 -0.954261 -1.411718 1.017969 11 1 0 1.373742 -0.880840 2.381890 12 1 0 1.950040 -1.091778 0.743753 13 1 0 0.639761 1.091884 0.177959 14 1 0 -0.157511 0.880881 1.720670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529501 0.000000 3 C 2.560531 1.533835 0.000000 4 C 3.913486 2.560614 1.529499 0.000000 5 H 4.725778 3.510771 2.181535 1.092706 0.000000 6 H 4.162715 2.837517 2.174499 1.093423 1.765808 7 H 4.299264 2.819579 2.181364 1.094087 1.764334 8 H 1.092704 2.181557 3.510723 4.725871 5.633385 9 H 1.093420 2.174485 2.837435 4.162667 4.872865 10 H 1.094085 2.181320 2.819358 4.299100 4.967187 11 H 2.911253 2.163964 1.095353 2.147266 2.477077 12 H 2.669249 2.153136 1.096261 2.167367 2.521322 13 H 2.167383 1.096261 2.153180 2.669423 3.709519 14 H 2.147268 1.095353 2.163980 2.911393 3.874859 6 7 8 9 10 6 H 0.000000 7 H 1.764067 0.000000 8 H 4.873026 4.967467 0.000000 9 H 4.247891 4.774324 1.765812 0.000000 10 H 4.774224 4.644919 1.764354 1.764068 0.000000 11 H 3.064112 2.526793 3.874719 3.344751 2.749857 12 H 2.520002 3.084586 3.709380 2.511764 2.934710 13 H 2.511946 2.935026 2.521399 2.519977 3.084565 14 H 3.344866 2.750163 2.477079 3.064100 2.526779 11 12 13 14 11 H 0.000000 12 H 1.749317 0.000000 13 H 3.047570 2.608703 0.000000 14 H 2.426028 3.047544 1.749321 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1012145 3.6128116 3.4064404 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3824790565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.37D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003501 -0.000119 -0.008111 Rot= 1.000000 0.000009 -0.000000 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508209582 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451839 0.000077042 -0.000680861 2 6 -0.000523692 -0.000067699 0.001497608 3 6 -0.000730671 0.000066578 0.001406201 4 6 0.000187097 -0.000075992 -0.000793221 5 1 0.000001318 -0.000005032 -0.000083509 6 1 0.000356843 0.000318002 0.000077323 7 1 -0.000335600 -0.000330594 -0.000115719 8 1 0.000059579 0.000004813 -0.000057403 9 1 -0.000300376 -0.000317262 -0.000206527 10 1 0.000311072 0.000329902 0.000164239 11 1 -0.001444882 -0.001185033 -0.000668741 12 1 0.001601944 0.001104570 0.000020282 13 1 -0.001112382 -0.001103575 -0.001152548 14 1 0.001477914 0.001184279 0.000592877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601944 RMS 0.000736442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248881 RMS 0.000557347 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00281 0.01382 0.03723 0.03990 Eigenvalues --- 0.04590 0.04624 0.04949 0.05496 0.05586 Eigenvalues --- 0.07188 0.08179 0.09812 0.12144 0.12347 Eigenvalues --- 0.13025 0.14428 0.14861 0.15219 0.17004 Eigenvalues --- 0.21659 0.23362 0.27111 0.29516 0.30247 Eigenvalues --- 0.32501 0.33589 0.33700 0.33827 0.34115 Eigenvalues --- 0.34220 0.34293 0.34422 0.34974 0.35165 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75479692D-04 EMin= 2.57588430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01605888 RMS(Int)= 0.00020102 Iteration 2 RMS(Cart)= 0.00019123 RMS(Int)= 0.00005609 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005609 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89034 -0.00008 0.00000 -0.00002 -0.00002 2.89032 R2 2.06491 -0.00003 0.00000 -0.00008 -0.00008 2.06483 R3 2.06626 0.00019 0.00000 -0.00006 -0.00006 2.06621 R4 2.06752 -0.00021 0.00000 -0.00018 -0.00018 2.06734 R5 2.89853 -0.00031 0.00000 -0.00234 -0.00234 2.89619 R6 2.07163 -0.00028 0.00000 0.00003 0.00003 2.07167 R7 2.06992 0.00034 0.00000 0.00028 0.00028 2.07020 R8 2.89033 -0.00008 0.00000 -0.00008 -0.00008 2.89025 R9 2.06992 0.00034 0.00000 0.00032 0.00032 2.07024 R10 2.07163 -0.00028 0.00000 0.00008 0.00008 2.07172 R11 2.06491 -0.00003 0.00000 -0.00019 -0.00019 2.06473 R12 2.06627 0.00019 0.00000 0.00003 0.00003 2.06630 R13 2.06753 -0.00021 0.00000 -0.00011 -0.00011 2.06742 A1 1.94628 -0.00001 0.00000 -0.00034 -0.00034 1.94595 A2 1.93565 0.00077 0.00000 0.00097 0.00097 1.93661 A3 1.94449 -0.00075 0.00000 -0.00042 -0.00042 1.94406 A4 1.88060 -0.00027 0.00000 -0.00028 -0.00028 1.88033 A5 1.87751 0.00028 0.00000 -0.00012 -0.00012 1.87739 A6 1.87618 -0.00001 0.00000 0.00018 0.00018 1.87636 A7 1.97941 -0.00015 0.00000 0.00099 0.00087 1.98028 A8 1.92286 -0.00113 0.00000 -0.02229 -0.02226 1.90060 A9 1.89633 0.00125 0.00000 0.02261 0.02263 1.91896 A10 1.89828 0.00105 0.00000 0.00045 0.00033 1.89861 A11 1.91389 -0.00102 0.00000 -0.00202 -0.00215 1.91173 A12 1.84856 -0.00001 0.00000 0.00018 0.00032 1.84889 A13 1.97951 -0.00015 0.00000 0.00074 0.00063 1.98014 A14 1.91387 -0.00101 0.00000 -0.00251 -0.00263 1.91123 A15 1.89822 0.00105 0.00000 0.00119 0.00108 1.89930 A16 1.89633 0.00125 0.00000 0.02242 0.02245 1.91878 A17 1.92284 -0.00113 0.00000 -0.02202 -0.02199 1.90085 A18 1.84856 -0.00001 0.00000 0.00009 0.00023 1.84878 A19 1.94625 -0.00001 0.00000 -0.00058 -0.00058 1.94567 A20 1.93566 0.00077 0.00000 0.00139 0.00139 1.93705 A21 1.94455 -0.00076 0.00000 -0.00036 -0.00036 1.94419 A22 1.88059 -0.00027 0.00000 -0.00036 -0.00036 1.88023 A23 1.87748 0.00028 0.00000 -0.00014 -0.00014 1.87734 A24 1.87617 -0.00001 0.00000 0.00002 0.00002 1.87619 D1 3.11296 -0.00040 0.00000 0.01572 0.01573 3.12868 D2 -1.03790 0.00002 0.00000 0.00045 0.00052 -1.03737 D3 0.97996 0.00010 0.00000 0.00127 0.00118 0.98115 D4 -1.07426 -0.00023 0.00000 0.01580 0.01581 -1.05846 D5 1.05807 0.00019 0.00000 0.00053 0.00060 1.05867 D6 3.07593 0.00026 0.00000 0.00135 0.00126 3.07719 D7 1.01490 -0.00023 0.00000 0.01640 0.01640 1.03131 D8 -3.13595 0.00019 0.00000 0.00112 0.00120 -3.13475 D9 -1.11809 0.00027 0.00000 0.00194 0.00186 -1.11623 D10 2.89026 -0.00044 0.00000 0.00000 0.00001 2.89027 D11 -1.26967 0.00033 0.00000 0.02756 0.02755 -1.24212 D12 0.74433 0.00035 0.00000 0.02696 0.02698 0.77131 D13 0.74433 0.00035 0.00000 0.02769 0.02770 0.77203 D14 2.86758 0.00111 0.00000 0.05525 0.05524 2.92283 D15 -1.40161 0.00113 0.00000 0.05465 0.05468 -1.34693 D16 -1.26972 0.00033 0.00000 0.02832 0.02831 -1.24141 D17 0.85354 0.00109 0.00000 0.05588 0.05585 0.90939 D18 2.86753 0.00111 0.00000 0.05529 0.05528 2.92281 D19 3.11307 -0.00040 0.00000 0.01557 0.01558 3.12865 D20 -1.07417 -0.00023 0.00000 0.01567 0.01567 -1.05850 D21 1.01504 -0.00023 0.00000 0.01639 0.01639 1.03143 D22 0.98004 0.00010 0.00000 0.00204 0.00196 0.98200 D23 3.07598 0.00026 0.00000 0.00213 0.00205 3.07803 D24 -1.11799 0.00027 0.00000 0.00285 0.00278 -1.11522 D25 -1.03780 0.00002 0.00000 0.00129 0.00136 -1.03645 D26 1.05814 0.00019 0.00000 0.00138 0.00145 1.05959 D27 -3.13584 0.00019 0.00000 0.00210 0.00218 -3.13366 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.041321 0.001800 NO RMS Displacement 0.016069 0.001200 NO Predicted change in Energy=-1.912276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645428 -0.651358 0.299977 2 6 0 0.346001 0.334703 0.919732 3 6 0 1.611731 -0.334841 1.466075 4 6 0 2.742411 0.651421 1.762872 5 1 0 3.622815 0.142325 2.162243 6 1 0 3.047096 1.182074 0.856681 7 1 0 2.434469 1.402660 2.496162 8 1 0 -1.540003 -0.142364 -0.066856 9 1 0 -0.194440 -1.181461 -0.543290 10 1 0 -0.967744 -1.402858 1.026736 11 1 0 1.364294 -0.902464 2.369817 12 1 0 1.965595 -1.071662 0.735486 13 1 0 0.635637 1.071077 0.160988 14 1 0 -0.142139 0.902748 1.719212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529491 0.000000 3 C 2.560222 1.532597 0.000000 4 C 3.913406 2.560074 1.529457 0.000000 5 H 4.723967 3.509752 2.181008 1.092606 0.000000 6 H 4.160063 2.831595 2.175469 1.093439 1.765509 7 H 4.304414 2.826192 2.181029 1.094031 1.764119 8 H 1.092660 2.181275 3.510036 4.724095 5.630686 9 H 1.093389 2.175147 2.831354 4.159680 4.862485 10 H 1.093992 2.180939 2.826194 4.304324 4.974957 11 H 2.895906 2.161076 1.095523 2.163827 2.497116 12 H 2.680255 2.152881 1.096306 2.151274 2.501155 13 H 2.151099 1.096278 2.152351 2.679671 3.713601 14 H 2.163971 1.095501 2.161426 2.895807 3.866445 6 7 8 9 10 6 H 0.000000 7 H 1.764049 0.000000 8 H 4.862976 4.975198 0.000000 9 H 4.248973 4.777773 1.765574 0.000000 10 H 4.778047 4.648139 1.764163 1.764085 0.000000 11 H 3.076801 2.544570 3.866532 3.315672 2.737272 12 H 2.502731 3.072799 3.714374 2.512584 2.966310 13 H 2.512259 2.966274 2.501552 2.501792 3.072572 14 H 3.315600 2.737238 2.497263 3.076618 2.544988 11 12 13 14 11 H 0.000000 12 H 1.749637 0.000000 13 H 3.050365 2.586536 0.000000 14 H 2.439552 3.050992 1.749665 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1185373 3.6134015 3.4075195 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4016501954 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001848 -0.000770 0.004133 Rot= 1.000000 0.000045 -0.000013 -0.000143 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508403603 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713745 -0.000190729 0.001645567 2 6 0.000845116 0.000557511 -0.001623027 3 6 0.000508982 -0.000557066 -0.001584848 4 6 -0.000676983 0.000217833 0.001649051 5 1 0.000043718 -0.000019341 0.000009183 6 1 -0.000015973 -0.000012056 -0.000016143 7 1 -0.000040544 -0.000011657 -0.000032900 8 1 0.000004411 0.000016950 -0.000008605 9 1 0.000005358 -0.000021159 -0.000022439 10 1 0.000036041 -0.000014068 0.000012618 11 1 -0.000031765 -0.000058249 -0.000009326 12 1 0.000076335 0.000060876 0.000002126 13 1 -0.000098112 -0.000006290 -0.000066703 14 1 0.000057162 0.000037445 0.000045444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649051 RMS 0.000561948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599998 RMS 0.000346300 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 47 out of 101 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= -1.94D-04 DEPred=-1.91D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 9.3113D-01 4.1186D-01 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00281 0.01394 0.03716 0.03982 Eigenvalues --- 0.04587 0.04613 0.04959 0.05499 0.05582 Eigenvalues --- 0.07187 0.08181 0.09649 0.12093 0.12345 Eigenvalues --- 0.13014 0.14437 0.14887 0.15103 0.17004 Eigenvalues --- 0.21596 0.23332 0.27123 0.29508 0.30201 Eigenvalues --- 0.32500 0.33582 0.33703 0.33828 0.34115 Eigenvalues --- 0.34220 0.34292 0.34422 0.34976 0.35157 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01832631D-06 EMin= 2.58565297D-03 Quartic linear search produced a step of 0.03391. Iteration 1 RMS(Cart)= 0.00112978 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89032 -0.00009 -0.00000 -0.00025 -0.00025 2.89007 R2 2.06483 0.00001 -0.00000 0.00003 0.00002 2.06485 R3 2.06621 0.00003 -0.00000 0.00005 0.00005 2.06626 R4 2.06734 0.00001 -0.00001 0.00007 0.00006 2.06741 R5 2.89619 0.00006 -0.00008 0.00037 0.00030 2.89648 R6 2.07167 0.00002 0.00000 0.00004 0.00004 2.07170 R7 2.07020 0.00003 0.00001 0.00003 0.00004 2.07024 R8 2.89025 -0.00008 -0.00000 -0.00019 -0.00019 2.89007 R9 2.07024 0.00003 0.00001 0.00004 0.00005 2.07029 R10 2.07172 -0.00002 0.00000 -0.00007 -0.00006 2.07165 R11 2.06473 0.00005 -0.00001 0.00015 0.00014 2.06487 R12 2.06630 0.00000 0.00000 -0.00002 -0.00002 2.06628 R13 2.06742 -0.00002 -0.00000 -0.00001 -0.00002 2.06740 A1 1.94595 -0.00001 -0.00001 0.00021 0.00020 1.94614 A2 1.93661 0.00002 0.00003 -0.00011 -0.00008 1.93654 A3 1.94406 -0.00003 -0.00001 -0.00014 -0.00016 1.94391 A4 1.88033 -0.00000 -0.00001 0.00006 0.00005 1.88038 A5 1.87739 0.00003 -0.00000 0.00015 0.00015 1.87753 A6 1.87636 -0.00000 0.00001 -0.00017 -0.00016 1.87620 A7 1.98028 -0.00020 0.00003 -0.00109 -0.00107 1.97921 A8 1.90060 0.00064 -0.00075 0.00024 -0.00052 1.90008 A9 1.91896 -0.00053 0.00077 0.00023 0.00100 1.91995 A10 1.89861 0.00014 0.00001 0.00093 0.00094 1.89955 A11 1.91173 0.00002 -0.00007 -0.00034 -0.00041 1.91132 A12 1.84889 -0.00004 0.00001 0.00013 0.00015 1.84903 A13 1.98014 -0.00017 0.00002 -0.00076 -0.00074 1.97940 A14 1.91123 0.00005 -0.00009 0.00029 0.00020 1.91143 A15 1.89930 0.00008 0.00004 0.00007 0.00010 1.89941 A16 1.91878 -0.00056 0.00076 0.00034 0.00110 1.91988 A17 1.90085 0.00064 -0.00075 -0.00010 -0.00085 1.90000 A18 1.84878 -0.00003 0.00001 0.00021 0.00023 1.84901 A19 1.94567 0.00003 -0.00002 0.00041 0.00039 1.94606 A20 1.93705 -0.00003 0.00005 -0.00048 -0.00043 1.93662 A21 1.94419 -0.00005 -0.00001 -0.00018 -0.00020 1.94399 A22 1.88023 0.00001 -0.00001 0.00012 0.00010 1.88034 A23 1.87734 0.00003 -0.00000 0.00022 0.00022 1.87756 A24 1.87619 0.00003 0.00000 -0.00008 -0.00008 1.87612 D1 3.12868 -0.00034 0.00053 -0.00216 -0.00163 3.12706 D2 -1.03737 0.00016 0.00002 -0.00153 -0.00151 -1.03889 D3 0.98115 0.00018 0.00004 -0.00111 -0.00108 0.98007 D4 -1.05846 -0.00034 0.00054 -0.00202 -0.00148 -1.05994 D5 1.05867 0.00016 0.00002 -0.00139 -0.00137 1.05730 D6 3.07719 0.00018 0.00004 -0.00097 -0.00093 3.07626 D7 1.03131 -0.00035 0.00056 -0.00240 -0.00184 1.02946 D8 -3.13475 0.00015 0.00004 -0.00177 -0.00173 -3.13648 D9 -1.11623 0.00017 0.00006 -0.00135 -0.00129 -1.11752 D10 2.89027 0.00160 0.00000 0.00000 -0.00000 2.89027 D11 -1.24212 0.00080 0.00093 0.00013 0.00106 -1.24106 D12 0.77131 0.00084 0.00091 0.00058 0.00150 0.77280 D13 0.77203 0.00082 0.00094 -0.00024 0.00070 0.77273 D14 2.92283 0.00002 0.00187 -0.00011 0.00176 2.92459 D15 -1.34693 0.00006 0.00185 0.00034 0.00220 -1.34474 D16 -1.24141 0.00078 0.00096 -0.00073 0.00023 -1.24118 D17 0.90939 -0.00002 0.00189 -0.00060 0.00129 0.91068 D18 2.92281 0.00002 0.00187 -0.00015 0.00173 2.92454 D19 3.12865 -0.00031 0.00053 -0.00170 -0.00118 3.12747 D20 -1.05850 -0.00030 0.00053 -0.00160 -0.00107 -1.05957 D21 1.03143 -0.00033 0.00056 -0.00214 -0.00159 1.02984 D22 0.98200 0.00016 0.00007 -0.00180 -0.00174 0.98026 D23 3.07803 0.00017 0.00007 -0.00170 -0.00163 3.07640 D24 -1.11522 0.00014 0.00009 -0.00224 -0.00215 -1.11737 D25 -1.03645 0.00014 0.00005 -0.00219 -0.00214 -1.03859 D26 1.05959 0.00015 0.00005 -0.00209 -0.00204 1.05756 D27 -3.13366 0.00012 0.00007 -0.00263 -0.00255 -3.13621 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003820 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-7.150417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644922 -0.651081 0.300263 2 6 0 0.346060 0.335367 0.919785 3 6 0 1.611374 -0.335202 1.466274 4 6 0 2.742009 0.651011 1.762890 5 1 0 3.622230 0.142446 2.163541 6 1 0 3.047144 1.180456 0.856158 7 1 0 2.433367 1.403258 2.494839 8 1 0 -1.540338 -0.142822 -0.065573 9 1 0 -0.194032 -1.180319 -0.543637 10 1 0 -0.965722 -1.403415 1.026881 11 1 0 1.363426 -0.903664 2.369383 12 1 0 1.965729 -1.071144 0.735087 13 1 0 0.635281 1.071322 0.160449 14 1 0 -0.141309 0.903788 1.719495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529357 0.000000 3 C 2.559342 1.532753 0.000000 4 C 3.912292 2.559498 1.529357 0.000000 5 H 4.723354 3.509621 2.181254 1.092680 0.000000 6 H 4.158714 2.830915 2.175062 1.093427 1.765627 7 H 4.302597 2.824542 2.180794 1.094022 1.764314 8 H 1.092672 2.181305 3.509537 4.723552 5.630491 9 H 1.093417 2.174995 2.830805 4.158626 4.862342 10 H 1.094026 2.180735 2.824105 4.302284 4.973026 11 H 2.894567 2.161381 1.095552 2.164564 2.497781 12 H 2.679744 2.153071 1.096273 2.150537 2.501454 13 H 2.150614 1.096298 2.153194 2.680071 3.714438 14 H 2.164593 1.095522 2.161276 2.894702 3.865365 6 7 8 9 10 6 H 0.000000 7 H 1.763983 0.000000 8 H 4.862678 4.973571 0.000000 9 H 4.247105 4.776027 1.765639 0.000000 10 H 4.775838 4.646087 1.764295 1.764031 0.000000 11 H 3.077062 2.546057 3.865196 3.314800 2.734409 12 H 2.500764 3.072146 3.714208 2.512294 2.964617 13 H 2.512569 2.965244 2.501709 2.500677 3.072172 14 H 3.314835 2.734883 2.497828 3.077019 2.546087 11 12 13 14 11 H 0.000000 12 H 1.749783 0.000000 13 H 3.051255 2.586593 0.000000 14 H 2.439973 3.051070 1.749796 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1046875 3.6154324 3.4090596 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4121166232 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000022 0.000198 0.000085 Rot= 1.000000 0.000004 0.000018 0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508404359 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840623 -0.000215262 0.001667222 2 6 0.000912058 0.000397647 -0.001599857 3 6 0.000557615 -0.000401360 -0.001765036 4 6 -0.000634271 0.000222655 0.001750792 5 1 0.000003937 0.000003703 -0.000006006 6 1 0.000001673 -0.000007306 -0.000009507 7 1 -0.000006559 -0.000005155 -0.000007102 8 1 0.000001564 0.000001814 -0.000011501 9 1 0.000002082 0.000001051 -0.000008937 10 1 0.000011846 0.000003024 -0.000005798 11 1 -0.000010210 0.000011599 -0.000012627 12 1 0.000012799 -0.000006942 0.000001789 13 1 -0.000008591 -0.000006435 0.000002785 14 1 -0.000003319 0.000000966 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765036 RMS 0.000581217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001674795 RMS 0.000358166 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 47 out of 101 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= -7.57D-07 DEPred=-7.15D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.54D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00251 0.00280 0.01444 0.03800 0.03968 Eigenvalues --- 0.04573 0.04617 0.04925 0.05498 0.05583 Eigenvalues --- 0.07180 0.08194 0.09265 0.12212 0.12322 Eigenvalues --- 0.13028 0.14149 0.14839 0.14953 0.17025 Eigenvalues --- 0.21720 0.22968 0.27157 0.29518 0.30290 Eigenvalues --- 0.32503 0.33536 0.33701 0.33863 0.34112 Eigenvalues --- 0.34220 0.34328 0.34428 0.35016 0.35140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.51833334D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15807 -0.15807 Iteration 1 RMS(Cart)= 0.00031067 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89007 0.00001 -0.00004 0.00007 0.00003 2.89010 R2 2.06485 0.00000 0.00000 0.00001 0.00001 2.06486 R3 2.06626 0.00001 0.00001 0.00001 0.00002 2.06628 R4 2.06741 -0.00001 0.00001 -0.00004 -0.00003 2.06738 R5 2.89648 0.00000 0.00005 -0.00003 0.00001 2.89650 R6 2.07170 -0.00001 0.00001 -0.00004 -0.00003 2.07167 R7 2.07024 0.00000 0.00001 0.00001 0.00001 2.07025 R8 2.89007 0.00000 -0.00003 0.00006 0.00003 2.89009 R9 2.07029 -0.00001 0.00001 -0.00005 -0.00004 2.07025 R10 2.07165 0.00001 -0.00001 0.00002 0.00001 2.07167 R11 2.06487 -0.00000 0.00002 -0.00002 -0.00000 2.06486 R12 2.06628 0.00001 -0.00000 0.00002 0.00002 2.06629 R13 2.06740 -0.00001 -0.00000 -0.00002 -0.00002 2.06738 A1 1.94614 0.00000 0.00003 0.00002 0.00005 1.94619 A2 1.93654 -0.00000 -0.00001 -0.00004 -0.00006 1.93648 A3 1.94391 -0.00000 -0.00002 0.00001 -0.00002 1.94389 A4 1.88038 -0.00000 0.00001 -0.00008 -0.00007 1.88031 A5 1.87753 0.00001 0.00002 0.00009 0.00011 1.87764 A6 1.87620 0.00000 -0.00003 0.00002 -0.00001 1.87619 A7 1.97921 -0.00000 -0.00017 0.00012 -0.00005 1.97916 A8 1.90008 0.00067 -0.00008 0.00004 -0.00004 1.90004 A9 1.91995 -0.00067 0.00016 -0.00014 0.00002 1.91997 A10 1.89955 -0.00001 0.00015 -0.00007 0.00008 1.89963 A11 1.91132 0.00003 -0.00007 0.00004 -0.00002 1.91130 A12 1.84903 -0.00000 0.00002 0.00000 0.00002 1.84906 A13 1.97940 -0.00002 -0.00012 -0.00002 -0.00014 1.97926 A14 1.91143 0.00002 0.00003 -0.00021 -0.00017 1.91126 A15 1.89941 0.00000 0.00002 0.00018 0.00020 1.89961 A16 1.91988 -0.00065 0.00017 -0.00009 0.00008 1.91997 A17 1.90000 0.00067 -0.00013 0.00014 0.00000 1.90001 A18 1.84901 -0.00001 0.00004 0.00001 0.00005 1.84906 A19 1.94606 0.00001 0.00006 0.00003 0.00009 1.94616 A20 1.93662 -0.00001 -0.00007 -0.00005 -0.00012 1.93650 A21 1.94399 -0.00001 -0.00003 -0.00002 -0.00005 1.94394 A22 1.88034 -0.00000 0.00002 -0.00006 -0.00005 1.88029 A23 1.87756 0.00000 0.00003 0.00005 0.00008 1.87764 A24 1.87612 0.00001 -0.00001 0.00006 0.00004 1.87616 D1 3.12706 -0.00031 -0.00026 -0.00001 -0.00026 3.12679 D2 -1.03889 0.00016 -0.00024 0.00001 -0.00022 -1.03911 D3 0.98007 0.00016 -0.00017 -0.00004 -0.00021 0.97986 D4 -1.05994 -0.00031 -0.00023 -0.00013 -0.00036 -1.06030 D5 1.05730 0.00015 -0.00022 -0.00010 -0.00032 1.05698 D6 3.07626 0.00016 -0.00015 -0.00016 -0.00031 3.07595 D7 1.02946 -0.00032 -0.00029 -0.00013 -0.00042 1.02904 D8 -3.13648 0.00015 -0.00027 -0.00011 -0.00038 -3.13686 D9 -1.11752 0.00015 -0.00020 -0.00017 -0.00037 -1.11789 D10 2.89027 0.00167 -0.00000 0.00000 0.00000 2.89027 D11 -1.24106 0.00082 0.00017 -0.00029 -0.00013 -1.24118 D12 0.77280 0.00083 0.00024 -0.00029 -0.00005 0.77275 D13 0.77273 0.00083 0.00011 -0.00008 0.00003 0.77276 D14 2.92459 -0.00002 0.00028 -0.00037 -0.00010 2.92449 D15 -1.34474 -0.00002 0.00035 -0.00037 -0.00002 -1.34476 D16 -1.24118 0.00083 0.00004 -0.00007 -0.00003 -1.24121 D17 0.91068 -0.00002 0.00020 -0.00036 -0.00016 0.91052 D18 2.92454 -0.00002 0.00027 -0.00036 -0.00008 2.92445 D19 3.12747 -0.00032 -0.00019 -0.00038 -0.00056 3.12691 D20 -1.05957 -0.00032 -0.00017 -0.00047 -0.00064 -1.06021 D21 1.02984 -0.00032 -0.00025 -0.00044 -0.00069 1.02915 D22 0.98026 0.00017 -0.00027 -0.00002 -0.00029 0.97996 D23 3.07640 0.00016 -0.00026 -0.00011 -0.00037 3.07603 D24 -1.11737 0.00016 -0.00034 -0.00009 -0.00043 -1.11780 D25 -1.03859 0.00015 -0.00034 -0.00006 -0.00040 -1.03898 D26 1.05756 0.00015 -0.00032 -0.00015 -0.00047 1.05708 D27 -3.13621 0.00015 -0.00040 -0.00013 -0.00053 -3.13674 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.861920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5058 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9554 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3777 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7379 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5748 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4005 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.8668 -DE/DX = 0.0007 ! ! A9 A(1,2,14) 110.0053 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 108.8361 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.5105 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9418 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4111 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.517 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.828 -DE/DX = 0.0 ! ! A16 A(4,3,11) 110.0013 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 108.8622 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 105.9404 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5013 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9601 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3827 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7355 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5762 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4935 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.1671 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -59.5239 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 56.1539 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -60.73 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 60.579 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 176.2567 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.984 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -179.707 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -64.0292 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) 165.6001 -DE/DX = 0.0017 ! ! D11 D(1,2,3,11) -71.1074 -DE/DX = 0.0008 ! ! D12 D(1,2,3,12) 44.2784 -DE/DX = 0.0008 ! ! D13 D(13,2,3,4) 44.2739 -DE/DX = 0.0008 ! ! D14 D(13,2,3,11) 167.5664 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -77.0478 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -71.1145 -DE/DX = 0.0008 ! ! D17 D(14,2,3,11) 52.178 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 167.5638 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.1909 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.709 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.0057 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 56.1647 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 176.2647 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.0206 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.5066 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.5935 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -179.6918 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898356 RMS(Int)= 0.00637183 Iteration 2 RMS(Cart)= 0.00006527 RMS(Int)= 0.00637173 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637173 Iteration 1 RMS(Cart)= 0.00590883 RMS(Int)= 0.00419384 Iteration 2 RMS(Cart)= 0.00388765 RMS(Int)= 0.00464165 Iteration 3 RMS(Cart)= 0.00255820 RMS(Int)= 0.00533552 Iteration 4 RMS(Cart)= 0.00168353 RMS(Int)= 0.00590722 Iteration 5 RMS(Cart)= 0.00110798 RMS(Int)= 0.00631951 Iteration 6 RMS(Cart)= 0.00072922 RMS(Int)= 0.00660344 Iteration 7 RMS(Cart)= 0.00047995 RMS(Int)= 0.00679503 Iteration 8 RMS(Cart)= 0.00031589 RMS(Int)= 0.00692301 Iteration 9 RMS(Cart)= 0.00020792 RMS(Int)= 0.00700800 Iteration 10 RMS(Cart)= 0.00013685 RMS(Int)= 0.00706426 Iteration 11 RMS(Cart)= 0.00009007 RMS(Int)= 0.00710142 Iteration 12 RMS(Cart)= 0.00005929 RMS(Int)= 0.00712594 Iteration 13 RMS(Cart)= 0.00003902 RMS(Int)= 0.00714210 Iteration 14 RMS(Cart)= 0.00002568 RMS(Int)= 0.00715275 Iteration 15 RMS(Cart)= 0.00001690 RMS(Int)= 0.00715977 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00716438 Iteration 17 RMS(Cart)= 0.00000732 RMS(Int)= 0.00716743 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00716943 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00717074 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717161 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00717218 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00717256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653178 -0.652733 0.311875 2 6 0 0.358434 0.336466 0.892632 3 6 0 1.622765 -0.336392 1.438600 4 6 0 2.739207 0.652702 1.776827 5 1 0 3.614558 0.143676 2.187450 6 1 0 3.059663 1.200204 0.886195 7 1 0 2.409054 1.389676 2.514927 8 1 0 -1.552378 -0.143839 -0.043682 9 1 0 -0.224550 -1.200136 -0.532096 10 1 0 -0.963907 -1.389760 1.058311 11 1 0 1.374891 -0.904896 2.341678 12 1 0 1.975299 -1.072494 0.706682 13 1 0 0.649465 1.072587 0.134172 14 1 0 -0.129026 0.904938 1.692262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529429 0.000000 3 C 2.559198 1.532759 0.000000 4 C 3.918995 2.559274 1.529427 0.000000 5 H 4.729230 3.509425 2.181394 1.092684 0.000000 6 H 4.189082 2.835969 2.175076 1.093469 1.765623 7 H 4.289771 2.818889 2.180835 1.094040 1.764369 8 H 1.092683 2.181417 3.509383 4.729316 5.635410 9 H 1.093462 2.175055 2.835889 4.189032 4.892903 10 H 1.094042 2.180801 2.818701 4.289636 4.958702 11 H 2.880408 2.161920 1.095531 2.146282 2.477781 12 H 2.690904 2.152672 1.096280 2.169117 2.521688 13 H 2.169144 1.096282 2.152689 2.691030 3.724326 14 H 2.146286 1.095530 2.161947 2.880544 3.852161 6 7 8 9 10 6 H 0.000000 7 H 1.764074 0.000000 8 H 4.893061 4.958941 0.000000 9 H 4.308043 4.788250 1.765627 0.000000 10 H 4.788179 4.606937 1.764371 1.764087 0.000000 11 H 3.064038 2.522810 3.852019 3.302113 2.711476 12 H 2.524525 3.085478 3.724238 2.527884 2.977119 13 H 2.528019 2.977364 2.521793 2.524497 3.085475 14 H 3.302220 2.711752 2.477775 3.064022 2.522808 11 12 13 14 11 H 0.000000 12 H 1.749797 0.000000 13 H 3.051191 2.585919 0.000000 14 H 2.441108 3.051195 1.749800 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2925292 3.6109588 3.3993323 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3939858284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.07D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003512 -0.000050 -0.008118 Rot= 1.000000 -0.000001 -0.000005 -0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508486853 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573371 0.000087392 -0.001026987 2 6 -0.000710312 -0.000127823 0.001825970 3 6 -0.000841778 0.000122750 0.001771797 4 6 0.000358665 -0.000079243 -0.001121745 5 1 0.000009132 -0.000002818 -0.000088661 6 1 0.000354707 0.000320044 0.000088939 7 1 -0.000334972 -0.000338996 -0.000134574 8 1 0.000058779 0.000003875 -0.000068234 9 1 -0.000308667 -0.000322808 -0.000199704 10 1 0.000324195 0.000337372 0.000147299 11 1 -0.001415889 -0.001175597 -0.000720096 12 1 0.001589306 0.001104405 0.000086298 13 1 -0.001153664 -0.001102549 -0.001098627 14 1 0.001497129 0.001173997 0.000538323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825970 RMS 0.000798825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372455 RMS 0.000573302 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00280 0.01443 0.03805 0.03970 Eigenvalues --- 0.04574 0.04631 0.04924 0.05497 0.05583 Eigenvalues --- 0.07174 0.08192 0.09272 0.12261 0.12322 Eigenvalues --- 0.13045 0.14152 0.14816 0.14954 0.17026 Eigenvalues --- 0.21764 0.22980 0.27157 0.29527 0.30295 Eigenvalues --- 0.32504 0.33535 0.33697 0.33862 0.34112 Eigenvalues --- 0.34219 0.34329 0.34428 0.35014 0.35150 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72579459D-04 EMin= 2.50612999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01407377 RMS(Int)= 0.00017976 Iteration 2 RMS(Cart)= 0.00016955 RMS(Int)= 0.00005354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005354 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89020 -0.00006 0.00000 0.00020 0.00020 2.89041 R2 2.06487 -0.00002 0.00000 0.00004 0.00004 2.06491 R3 2.06634 0.00019 0.00000 0.00021 0.00021 2.06655 R4 2.06744 -0.00022 0.00000 -0.00045 -0.00045 2.06699 R5 2.89650 -0.00025 0.00000 -0.00186 -0.00186 2.89463 R6 2.07167 -0.00029 0.00000 -0.00029 -0.00029 2.07139 R7 2.07025 0.00034 0.00000 0.00044 0.00044 2.07069 R8 2.89020 -0.00006 0.00000 0.00015 0.00015 2.89035 R9 2.07025 0.00034 0.00000 -0.00006 -0.00006 2.07019 R10 2.07167 -0.00029 0.00000 0.00016 0.00016 2.07183 R11 2.06487 -0.00002 0.00000 -0.00013 -0.00013 2.06474 R12 2.06636 0.00019 0.00000 0.00020 0.00020 2.06655 R13 2.06744 -0.00022 0.00000 -0.00037 -0.00037 2.06707 A1 1.94620 -0.00001 0.00000 0.00015 0.00015 1.94635 A2 1.93648 0.00078 0.00000 0.00052 0.00052 1.93701 A3 1.94389 -0.00076 0.00000 -0.00078 -0.00078 1.94311 A4 1.88029 -0.00028 0.00000 -0.00102 -0.00102 1.87927 A5 1.87762 0.00028 0.00000 0.00109 0.00109 1.87871 A6 1.87621 -0.00001 0.00000 0.00004 0.00004 1.87625 A7 1.97896 -0.00011 0.00000 0.00023 0.00013 1.97909 A8 1.92535 -0.00128 0.00000 -0.02237 -0.02234 1.90302 A9 1.89491 0.00137 0.00000 0.02259 0.02263 1.91754 A10 1.89887 0.00105 0.00000 0.00187 0.00175 1.90062 A11 1.91222 -0.00103 0.00000 -0.00267 -0.00279 1.90943 A12 1.84905 -0.00001 0.00000 0.00038 0.00052 1.84957 A13 1.97906 -0.00012 0.00000 -0.00078 -0.00087 1.97819 A14 1.91218 -0.00102 0.00000 -0.00441 -0.00451 1.90767 A15 1.89885 0.00106 0.00000 0.00342 0.00331 1.90216 A16 1.89490 0.00137 0.00000 0.02312 0.02317 1.91807 A17 1.92532 -0.00128 0.00000 -0.02175 -0.02171 1.90361 A18 1.84905 -0.00001 0.00000 0.00048 0.00061 1.84966 A19 1.94617 -0.00001 0.00000 0.00048 0.00048 1.94665 A20 1.93651 0.00077 0.00000 0.00017 0.00017 1.93668 A21 1.94395 -0.00077 0.00000 -0.00110 -0.00110 1.94284 A22 1.88027 -0.00028 0.00000 -0.00083 -0.00083 1.87945 A23 1.87762 0.00028 0.00000 0.00083 0.00083 1.87845 A24 1.87618 -0.00000 0.00000 0.00048 0.00048 1.87666 D1 3.11521 -0.00034 0.00000 0.01219 0.01219 3.12740 D2 -1.03334 -0.00000 0.00000 -0.00190 -0.00182 -1.03516 D3 0.98567 0.00006 0.00000 -0.00083 -0.00090 0.98476 D4 -1.07190 -0.00017 0.00000 0.01135 0.01135 -1.06054 D5 1.06274 0.00016 0.00000 -0.00274 -0.00266 1.06008 D6 3.08175 0.00023 0.00000 -0.00167 -0.00174 3.08001 D7 1.01748 -0.00017 0.00000 0.01123 0.01123 1.02871 D8 -3.13107 0.00017 0.00000 -0.00285 -0.00278 -3.13385 D9 -1.11206 0.00023 0.00000 -0.00178 -0.00186 -1.11392 D10 2.95309 -0.00078 0.00000 0.00000 0.00000 2.95310 D11 -1.21020 0.00016 0.00000 0.02598 0.02596 -1.18423 D12 0.80381 0.00017 0.00000 0.02604 0.02606 0.82987 D13 0.80382 0.00017 0.00000 0.02730 0.02731 0.83113 D14 2.92371 0.00111 0.00000 0.05327 0.05327 2.97698 D15 -1.34547 0.00112 0.00000 0.05334 0.05337 -1.29210 D16 -1.21023 0.00016 0.00000 0.02726 0.02724 -1.18298 D17 0.90967 0.00110 0.00000 0.05323 0.05320 0.96287 D18 2.92368 0.00111 0.00000 0.05330 0.05330 2.97697 D19 3.11532 -0.00034 0.00000 0.00938 0.00937 3.12469 D20 -1.07181 -0.00017 0.00000 0.00876 0.00876 -1.06305 D21 1.01758 -0.00017 0.00000 0.00875 0.00874 1.02632 D22 0.98577 0.00006 0.00000 -0.00112 -0.00119 0.98459 D23 3.08183 0.00023 0.00000 -0.00173 -0.00180 3.08003 D24 -1.11197 0.00023 0.00000 -0.00174 -0.00181 -1.11378 D25 -1.03321 -0.00000 0.00000 -0.00295 -0.00287 -1.03608 D26 1.06284 0.00016 0.00000 -0.00356 -0.00348 1.05936 D27 -3.13095 0.00016 0.00000 -0.00357 -0.00350 -3.13445 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.040019 0.001800 NO RMS Displacement 0.014079 0.001200 NO Predicted change in Energy=-1.894587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654363 -0.652929 0.315859 2 6 0 0.357493 0.335901 0.897103 3 6 0 1.621290 -0.336752 1.441791 4 6 0 2.736985 0.653307 1.780020 5 1 0 3.616691 0.144474 2.181282 6 1 0 3.050599 1.207952 0.891246 7 1 0 2.408180 1.383617 2.525023 8 1 0 -1.548577 -0.142658 -0.050207 9 1 0 -0.222665 -1.208151 -0.521556 10 1 0 -0.972797 -1.383138 1.065390 11 1 0 1.364229 -0.926073 2.328774 12 1 0 1.991633 -1.053969 0.699857 13 1 0 0.644131 1.052880 0.119105 14 1 0 -0.112534 0.925538 1.692148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529537 0.000000 3 C 2.558572 1.531773 0.000000 4 C 3.918069 2.557786 1.529507 0.000000 5 H 4.728378 3.508294 2.181754 1.092614 0.000000 6 H 4.185773 2.830782 2.175347 1.093574 1.765117 7 H 4.290350 2.820133 2.179967 1.093844 1.764690 8 H 1.092703 2.181632 3.508816 4.727508 5.634003 9 H 1.093571 2.175609 2.830943 4.185906 4.886265 10 H 1.093802 2.180158 2.822391 4.291886 4.964093 11 H 2.863765 2.157725 1.095500 2.163338 2.498282 12 H 2.703624 2.154311 1.096367 2.153392 2.504337 13 H 2.152809 1.096131 2.153002 2.701543 3.730133 14 H 2.163171 1.095761 2.159212 2.863841 3.841410 6 7 8 9 10 6 H 0.000000 7 H 1.764309 0.000000 8 H 4.884968 4.961578 0.000000 9 H 4.306719 4.787510 1.765074 0.000000 10 H 4.788715 4.606134 1.764899 1.764006 0.000000 11 H 3.076426 2.542246 3.841579 3.274474 2.695689 12 H 2.504861 3.073527 3.731778 2.533522 3.004964 13 H 2.532063 3.001616 2.503187 2.504804 3.073125 14 H 3.275151 2.693978 2.497812 3.076563 2.542216 11 12 13 14 11 H 0.000000 12 H 1.750247 0.000000 13 H 3.052448 2.567460 0.000000 14 H 2.452464 3.054604 1.750207 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2923726 3.6132363 3.4015991 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4177603435 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001842 -0.000281 0.004330 Rot= 1.000000 -0.000038 -0.000054 -0.000077 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508677030 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414580 -0.000041555 0.001082757 2 6 0.000499001 0.000167629 -0.001363385 3 6 0.000427513 -0.000155264 -0.001130583 4 6 -0.000519974 0.000010242 0.001067453 5 1 -0.000011203 -0.000033287 0.000040719 6 1 -0.000022161 0.000049188 0.000070629 7 1 0.000023160 0.000027684 0.000040231 8 1 0.000007635 -0.000008442 0.000080901 9 1 -0.000007289 -0.000020834 0.000051304 10 1 -0.000075283 -0.000024775 0.000050033 11 1 0.000095465 -0.000145566 0.000106418 12 1 -0.000048728 0.000118094 0.000005326 13 1 -0.000033155 0.000059504 -0.000084617 14 1 0.000079597 -0.000002617 -0.000017186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363385 RMS 0.000392962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243374 RMS 0.000271216 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 48 out of 101 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= -1.90D-04 DEPred=-1.89D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.3113D-01 3.9094D-01 Trust test= 1.00D+00 RLast= 1.30D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00280 0.01414 0.03808 0.03966 Eigenvalues --- 0.04575 0.04620 0.04911 0.05499 0.05583 Eigenvalues --- 0.07191 0.08183 0.09420 0.12213 0.12329 Eigenvalues --- 0.13033 0.14176 0.14832 0.14954 0.17029 Eigenvalues --- 0.21734 0.22974 0.27171 0.29520 0.30281 Eigenvalues --- 0.32492 0.33546 0.33701 0.33866 0.34113 Eigenvalues --- 0.34222 0.34337 0.34430 0.35018 0.35142 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22871662D-06 EMin= 2.50370648D-03 Quartic linear search produced a step of 0.02071. Iteration 1 RMS(Cart)= 0.00250438 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89041 -0.00010 0.00000 -0.00036 -0.00035 2.89005 R2 2.06491 -0.00004 0.00000 -0.00011 -0.00011 2.06480 R3 2.06655 -0.00003 0.00000 -0.00010 -0.00009 2.06646 R4 2.06699 0.00007 -0.00001 0.00023 0.00022 2.06721 R5 2.89463 0.00008 -0.00004 0.00023 0.00020 2.89483 R6 2.07139 0.00009 -0.00001 0.00028 0.00028 2.07166 R7 2.07069 -0.00005 0.00001 -0.00017 -0.00016 2.07053 R8 2.89035 -0.00008 0.00000 -0.00027 -0.00026 2.89008 R9 2.07019 0.00014 -0.00000 0.00035 0.00035 2.07055 R10 2.07183 -0.00010 0.00000 -0.00023 -0.00022 2.07161 R11 2.06474 0.00002 -0.00000 0.00006 0.00006 2.06480 R12 2.06655 -0.00004 0.00000 -0.00014 -0.00013 2.06642 R13 2.06707 0.00004 -0.00001 0.00015 0.00014 2.06721 A1 1.94635 -0.00004 0.00000 -0.00029 -0.00028 1.94606 A2 1.93701 0.00003 0.00001 0.00033 0.00034 1.93735 A3 1.94311 0.00002 -0.00002 0.00017 0.00015 1.94327 A4 1.87927 0.00004 -0.00002 0.00051 0.00049 1.87977 A5 1.87871 -0.00003 0.00002 -0.00073 -0.00071 1.87801 A6 1.87625 -0.00002 0.00000 -0.00000 -0.00000 1.87624 A7 1.97909 -0.00005 0.00000 -0.00013 -0.00013 1.97896 A8 1.90302 0.00049 -0.00046 0.00007 -0.00040 1.90262 A9 1.91754 -0.00044 0.00047 0.00011 0.00058 1.91811 A10 1.90062 0.00005 0.00004 0.00025 0.00028 1.90090 A11 1.90943 -0.00001 -0.00006 -0.00013 -0.00019 1.90925 A12 1.84957 -0.00002 0.00001 -0.00016 -0.00015 1.84942 A13 1.97819 0.00006 -0.00002 0.00053 0.00051 1.97869 A14 1.90767 0.00014 -0.00009 0.00195 0.00185 1.90952 A15 1.90216 -0.00012 0.00007 -0.00154 -0.00148 1.90068 A16 1.91807 -0.00059 0.00048 -0.00036 0.00012 1.91819 A17 1.90361 0.00051 -0.00045 -0.00043 -0.00088 1.90273 A18 1.84966 0.00000 0.00001 -0.00021 -0.00020 1.84946 A19 1.94665 -0.00006 0.00001 -0.00044 -0.00043 1.94622 A20 1.93668 0.00008 0.00000 0.00057 0.00058 1.93725 A21 1.94284 0.00003 -0.00002 0.00031 0.00029 1.94313 A22 1.87945 0.00002 -0.00002 0.00036 0.00034 1.87979 A23 1.87845 -0.00001 0.00002 -0.00046 -0.00044 1.87800 A24 1.87666 -0.00006 0.00001 -0.00036 -0.00035 1.87631 D1 3.12740 -0.00028 0.00025 0.00227 0.00252 3.12992 D2 -1.03516 0.00010 -0.00004 0.00255 0.00251 -1.03265 D3 0.98476 0.00010 -0.00002 0.00245 0.00243 0.98719 D4 -1.06054 -0.00024 0.00024 0.00295 0.00319 -1.05736 D5 1.06008 0.00014 -0.00006 0.00323 0.00317 1.06326 D6 3.08001 0.00015 -0.00004 0.00313 0.00309 3.08310 D7 1.02871 -0.00022 0.00023 0.00328 0.00351 1.03222 D8 -3.13385 0.00015 -0.00006 0.00355 0.00350 -3.13035 D9 -1.11392 0.00016 -0.00004 0.00346 0.00342 -1.11051 D10 2.95310 0.00124 0.00000 0.00000 0.00000 2.95310 D11 -1.18423 0.00063 0.00054 0.00134 0.00188 -1.18235 D12 0.82987 0.00064 0.00054 0.00130 0.00184 0.83171 D13 0.83113 0.00062 0.00057 -0.00017 0.00039 0.83152 D14 2.97698 0.00001 0.00110 0.00117 0.00227 2.97925 D15 -1.29210 0.00002 0.00111 0.00113 0.00224 -1.28986 D16 -1.18298 0.00062 0.00056 -0.00005 0.00051 -1.18247 D17 0.96287 0.00001 0.00110 0.00129 0.00240 0.96527 D18 2.97697 0.00002 0.00110 0.00125 0.00236 2.97933 D19 3.12469 -0.00017 0.00019 0.00429 0.00448 3.12917 D20 -1.06305 -0.00013 0.00018 0.00483 0.00501 -1.05804 D21 1.02632 -0.00013 0.00018 0.00496 0.00514 1.03147 D22 0.98459 0.00004 -0.00002 0.00166 0.00163 0.98622 D23 3.08003 0.00008 -0.00004 0.00220 0.00216 3.08219 D24 -1.11378 0.00008 -0.00004 0.00233 0.00229 -1.11149 D25 -1.03608 0.00008 -0.00006 0.00236 0.00230 -1.03378 D26 1.05936 0.00012 -0.00007 0.00290 0.00283 1.06220 D27 -3.13445 0.00012 -0.00007 0.00303 0.00296 -3.13148 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006815 0.001800 NO RMS Displacement 0.002504 0.001200 NO Predicted change in Energy=-1.193739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654217 -0.653198 0.315898 2 6 0 0.357248 0.336051 0.896622 3 6 0 1.620945 -0.336297 1.442210 4 6 0 2.736918 0.653293 1.780260 5 1 0 3.617699 0.143372 2.177849 6 1 0 3.048022 1.211177 0.892721 7 1 0 2.410137 1.381180 2.528629 8 1 0 -1.547103 -0.142802 -0.053048 9 1 0 -0.221497 -1.211475 -0.518889 10 1 0 -0.975631 -1.380833 1.066830 11 1 0 1.365158 -0.927182 2.328751 12 1 0 1.991296 -1.052221 0.699206 13 1 0 0.643850 1.052340 0.117769 14 1 0 -0.112529 0.926594 1.691025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529351 0.000000 3 C 2.558391 1.531877 0.000000 4 C 3.918044 2.558181 1.529366 0.000000 5 H 4.727647 3.508448 2.181347 1.092644 0.000000 6 H 4.185115 2.829510 2.175583 1.093502 1.765303 7 H 4.292451 2.823135 2.180105 1.093920 1.764489 8 H 1.092644 2.181221 3.508527 4.727327 5.633292 9 H 1.093522 2.175650 2.829565 4.185172 4.883384 10 H 1.093919 2.180190 2.823858 4.292979 4.965506 11 H 2.864353 2.159313 1.095686 2.163439 2.498560 12 H 2.702754 2.153227 1.096250 2.152536 2.502203 13 H 2.152462 1.096277 2.153409 2.702600 3.730138 14 H 2.163363 1.095677 2.159105 2.863914 3.842530 6 7 8 9 10 6 H 0.000000 7 H 1.764085 0.000000 8 H 4.882920 4.964607 0.000000 9 H 4.307162 4.789021 1.765305 0.000000 10 H 4.789427 4.607493 1.764491 1.764060 0.000000 11 H 3.076816 2.541745 3.843109 3.272209 2.697691 12 H 2.505413 3.073054 3.730039 2.530922 3.007621 13 H 2.530972 3.006684 2.501564 2.505797 3.073071 14 H 3.272211 2.696678 2.498680 3.076838 2.541413 11 12 13 14 11 H 0.000000 12 H 1.750172 0.000000 13 H 3.054052 2.565708 0.000000 14 H 2.454942 3.053767 1.750159 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2942192 3.6130792 3.4014495 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4174564200 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000052 -0.000155 -0.000118 Rot= 1.000000 0.000060 0.000046 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508678277 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579877 -0.000116163 0.001248200 2 6 0.000621332 0.000205671 -0.001250925 3 6 0.000493206 -0.000200255 -0.001359095 4 6 -0.000517504 0.000101812 0.001291360 5 1 -0.000001674 -0.000008821 0.000013204 6 1 -0.000007152 0.000012057 0.000009598 7 1 0.000004747 0.000008513 0.000010880 8 1 -0.000013769 0.000002030 0.000011106 9 1 -0.000001206 0.000001014 0.000016698 10 1 -0.000008187 -0.000005600 0.000008625 11 1 -0.000002144 -0.000000198 0.000001705 12 1 0.000003903 -0.000006546 -0.000006882 13 1 0.000025310 -0.000009510 0.000008723 14 1 -0.000016986 0.000015998 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359095 RMS 0.000435895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297647 RMS 0.000277609 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 48 out of 101 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= -1.25D-06 DEPred=-1.19D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 9.3113D-01 4.5474D-02 Trust test= 1.04D+00 RLast= 1.52D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00280 0.01365 0.03955 0.03977 Eigenvalues --- 0.04583 0.04619 0.04743 0.05498 0.05583 Eigenvalues --- 0.07208 0.08166 0.09311 0.12281 0.12530 Eigenvalues --- 0.13132 0.14083 0.14805 0.15002 0.17048 Eigenvalues --- 0.21650 0.22974 0.27121 0.29516 0.30200 Eigenvalues --- 0.32503 0.33447 0.33707 0.33831 0.34112 Eigenvalues --- 0.34230 0.34389 0.34547 0.35047 0.35258 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.81769421D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10565 -0.10565 Iteration 1 RMS(Cart)= 0.00036203 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89005 -0.00001 -0.00004 -0.00002 -0.00006 2.88999 R2 2.06480 0.00001 -0.00001 0.00004 0.00002 2.06482 R3 2.06646 -0.00001 -0.00001 -0.00004 -0.00005 2.06641 R4 2.06721 0.00001 0.00002 0.00003 0.00005 2.06726 R5 2.89483 0.00001 0.00002 0.00002 0.00004 2.89487 R6 2.07166 -0.00001 0.00003 -0.00003 -0.00000 2.07166 R7 2.07053 0.00001 -0.00002 0.00004 0.00003 2.07056 R8 2.89008 -0.00001 -0.00003 -0.00005 -0.00008 2.89001 R9 2.07055 0.00000 0.00004 -0.00002 0.00001 2.07056 R10 2.07161 0.00001 -0.00002 0.00005 0.00003 2.07164 R11 2.06480 0.00001 0.00001 0.00001 0.00002 2.06482 R12 2.06642 -0.00000 -0.00001 0.00000 -0.00001 2.06641 R13 2.06721 0.00001 0.00002 0.00003 0.00005 2.06726 A1 1.94606 0.00000 -0.00003 0.00006 0.00003 1.94609 A2 1.93735 0.00000 0.00004 0.00001 0.00004 1.93739 A3 1.94327 -0.00000 0.00002 -0.00007 -0.00005 1.94321 A4 1.87977 0.00001 0.00005 0.00010 0.00015 1.87991 A5 1.87801 -0.00001 -0.00007 -0.00007 -0.00014 1.87787 A6 1.87624 -0.00000 -0.00000 -0.00003 -0.00003 1.87622 A7 1.97896 -0.00001 -0.00001 -0.00004 -0.00006 1.97890 A8 1.90262 0.00054 -0.00004 0.00010 0.00006 1.90268 A9 1.91811 -0.00052 0.00006 -0.00000 0.00006 1.91817 A10 1.90090 -0.00004 0.00003 -0.00035 -0.00033 1.90057 A11 1.90925 0.00004 -0.00002 0.00028 0.00027 1.90951 A12 1.84942 -0.00000 -0.00002 0.00002 0.00000 1.84942 A13 1.97869 0.00001 0.00005 0.00002 0.00007 1.97876 A14 1.90952 0.00002 0.00020 -0.00016 0.00004 1.90956 A15 1.90068 -0.00002 -0.00016 0.00009 -0.00006 1.90062 A16 1.91819 -0.00052 0.00001 -0.00003 -0.00002 1.91817 A17 1.90273 0.00052 -0.00009 0.00007 -0.00002 1.90271 A18 1.84946 -0.00000 -0.00002 0.00001 -0.00001 1.84945 A19 1.94622 -0.00001 -0.00005 -0.00005 -0.00009 1.94613 A20 1.93725 0.00001 0.00006 0.00007 0.00013 1.93738 A21 1.94313 0.00001 0.00003 0.00001 0.00004 1.94317 A22 1.87979 0.00001 0.00004 0.00009 0.00013 1.87992 A23 1.87800 -0.00000 -0.00005 -0.00007 -0.00012 1.87789 A24 1.87631 -0.00001 -0.00004 -0.00006 -0.00009 1.87621 D1 3.12992 -0.00023 0.00027 -0.00014 0.00013 3.13005 D2 -1.03265 0.00010 0.00027 -0.00055 -0.00029 -1.03293 D3 0.98719 0.00011 0.00026 -0.00048 -0.00022 0.98697 D4 -1.05736 -0.00022 0.00034 0.00003 0.00036 -1.05699 D5 1.06326 0.00011 0.00034 -0.00039 -0.00005 1.06321 D6 3.08310 0.00012 0.00033 -0.00031 0.00002 3.08312 D7 1.03222 -0.00022 0.00037 -0.00005 0.00032 1.03255 D8 -3.13035 0.00011 0.00037 -0.00046 -0.00009 -3.13044 D9 -1.11051 0.00012 0.00036 -0.00038 -0.00002 -1.11053 D10 2.95310 0.00130 0.00000 0.00000 0.00000 2.95310 D11 -1.18235 0.00064 0.00020 -0.00015 0.00005 -1.18230 D12 0.83171 0.00064 0.00019 -0.00017 0.00002 0.83174 D13 0.83152 0.00064 0.00004 0.00016 0.00020 0.83172 D14 2.97925 -0.00002 0.00024 0.00001 0.00025 2.97951 D15 -1.28986 -0.00002 0.00024 -0.00001 0.00022 -1.28964 D16 -1.18247 0.00064 0.00005 0.00018 0.00023 -1.18224 D17 0.96527 -0.00001 0.00025 0.00003 0.00029 0.96555 D18 2.97933 -0.00002 0.00025 0.00001 0.00025 2.97959 D19 3.12917 -0.00024 0.00047 0.00012 0.00060 3.12977 D20 -1.05804 -0.00023 0.00053 0.00026 0.00079 -1.05725 D21 1.03147 -0.00023 0.00054 0.00024 0.00078 1.03225 D22 0.98622 0.00012 0.00017 0.00034 0.00051 0.98673 D23 3.08219 0.00013 0.00023 0.00047 0.00070 3.08289 D24 -1.11149 0.00013 0.00024 0.00045 0.00070 -1.11079 D25 -1.03378 0.00011 0.00024 0.00031 0.00055 -1.03323 D26 1.06220 0.00012 0.00030 0.00044 0.00074 1.06294 D27 -3.13148 0.00012 0.00031 0.00042 0.00074 -3.13075 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-3.442655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5319 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5012 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0018 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3409 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7026 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6019 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.386 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.012 -DE/DX = 0.0005 ! ! A9 A(1,2,14) 109.8998 -DE/DX = -0.0005 ! ! A10 A(3,2,13) 108.9135 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3919 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9641 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3707 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4077 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9009 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.9042 -DE/DX = -0.0005 ! ! A17 A(4,3,12) 109.0183 -DE/DX = 0.0005 ! ! A18 A(11,3,12) 105.9665 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5102 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9965 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3329 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7038 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6016 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5044 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.3314 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -59.1663 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.5621 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -60.582 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 60.9202 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 176.6486 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.1421 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -179.3557 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -63.6273 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 169.2 -DE/DX = 0.0013 ! ! D11 D(1,2,3,11) -67.7438 -DE/DX = 0.0006 ! ! D12 D(1,2,3,12) 47.6537 -DE/DX = 0.0006 ! ! D13 D(13,2,3,4) 47.6425 -DE/DX = 0.0006 ! ! D14 D(13,2,3,11) 170.6987 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -73.9037 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -67.7505 -DE/DX = 0.0006 ! ! D17 D(14,2,3,11) 55.3057 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 170.7032 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.2884 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -60.6211 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 59.0987 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 56.5061 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 176.5967 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -63.6836 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -59.2311 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 60.8594 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -179.4208 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00897410 RMS(Int)= 0.00637222 Iteration 2 RMS(Cart)= 0.00006549 RMS(Int)= 0.00637212 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637212 Iteration 1 RMS(Cart)= 0.00590390 RMS(Int)= 0.00419425 Iteration 2 RMS(Cart)= 0.00388509 RMS(Int)= 0.00464209 Iteration 3 RMS(Cart)= 0.00255688 RMS(Int)= 0.00533605 Iteration 4 RMS(Cart)= 0.00168286 RMS(Int)= 0.00590786 Iteration 5 RMS(Cart)= 0.00110765 RMS(Int)= 0.00632027 Iteration 6 RMS(Cart)= 0.00072907 RMS(Int)= 0.00660429 Iteration 7 RMS(Cart)= 0.00047989 RMS(Int)= 0.00679596 Iteration 8 RMS(Cart)= 0.00031588 RMS(Int)= 0.00692400 Iteration 9 RMS(Cart)= 0.00020793 RMS(Int)= 0.00700904 Iteration 10 RMS(Cart)= 0.00013687 RMS(Int)= 0.00706534 Iteration 11 RMS(Cart)= 0.00009009 RMS(Int)= 0.00710253 Iteration 12 RMS(Cart)= 0.00005930 RMS(Int)= 0.00712707 Iteration 13 RMS(Cart)= 0.00003904 RMS(Int)= 0.00714324 Iteration 14 RMS(Cart)= 0.00002569 RMS(Int)= 0.00715390 Iteration 15 RMS(Cart)= 0.00001691 RMS(Int)= 0.00716092 Iteration 16 RMS(Cart)= 0.00001113 RMS(Int)= 0.00716555 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.00716859 Iteration 18 RMS(Cart)= 0.00000482 RMS(Int)= 0.00717060 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00717192 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717278 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717336 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661662 -0.654456 0.327875 2 6 0 0.369438 0.336902 0.869199 3 6 0 1.632435 -0.337030 1.414514 4 6 0 2.733312 0.654501 1.793918 5 1 0 3.609569 0.143863 2.200525 6 1 0 3.058430 1.231153 0.923529 7 1 0 2.385378 1.365952 2.548611 8 1 0 -1.558310 -0.143635 -0.031284 9 1 0 -0.251018 -1.231174 -0.505535 10 1 0 -0.972716 -1.365855 1.098550 11 1 0 1.377054 -0.928006 2.301121 12 1 0 2.001142 -1.053050 0.670764 13 1 0 0.657995 1.053038 0.090930 14 1 0 -0.100752 0.927796 1.663116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529376 0.000000 3 C 2.558208 1.531899 0.000000 4 C 3.922818 2.558100 1.529382 0.000000 5 H 4.731548 3.508296 2.181313 1.092660 0.000000 6 H 4.213006 2.834311 2.175713 1.093530 1.765410 7 H 4.277636 2.818401 2.180194 1.093976 1.764457 8 H 1.092662 2.181284 3.508360 4.731427 5.636541 9 H 1.093528 2.175712 2.834339 4.213013 4.910969 10 H 1.093976 2.180220 2.818710 4.277852 4.948831 11 H 2.850420 2.160019 1.095693 2.144999 2.478537 12 H 2.714217 2.152626 1.096264 2.171009 2.521866 13 H 2.170985 1.096275 2.152602 2.714026 3.740157 14 H 2.144996 1.095691 2.159983 2.850214 3.830123 6 7 8 9 10 6 H 0.000000 7 H 1.764104 0.000000 8 H 4.910805 4.948473 0.000000 9 H 4.365516 4.798277 1.765409 0.000000 10 H 4.798460 4.565330 1.764445 1.764107 0.000000 11 H 3.063781 2.517978 3.830367 3.258810 2.675688 12 H 2.529691 3.086344 3.740268 2.547083 3.020708 13 H 2.546966 3.020258 2.521701 2.529764 3.086351 14 H 3.258750 2.675243 2.478594 3.063785 2.517913 11 12 13 14 11 H 0.000000 12 H 1.750196 0.000000 13 H 3.053936 2.564344 0.000000 14 H 2.456616 3.053927 1.750186 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4316664 3.6098883 3.3944996 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4047782109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.85D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003518 -0.000049 -0.008201 Rot= 1.000000 0.000006 0.000002 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508690500 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717531 0.000076944 -0.001438509 2 6 -0.000918821 -0.000162809 0.002206145 3 6 -0.000980023 0.000161703 0.002184951 4 6 0.000561805 -0.000071427 -0.001507427 5 1 0.000017666 -0.000003182 -0.000087612 6 1 0.000349888 0.000324778 0.000104730 7 1 -0.000329978 -0.000343918 -0.000151011 8 1 0.000052073 0.000002386 -0.000072933 9 1 -0.000318172 -0.000327047 -0.000185681 10 1 0.000336008 0.000341787 0.000135256 11 1 -0.001387055 -0.001170479 -0.000772235 12 1 0.001574749 0.001103503 0.000146176 13 1 -0.001186746 -0.001103735 -0.001043346 14 1 0.001511073 0.001171496 0.000481497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206145 RMS 0.000884914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509338 RMS 0.000601429 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00280 0.01365 0.03954 0.03976 Eigenvalues --- 0.04584 0.04632 0.04744 0.05497 0.05582 Eigenvalues --- 0.07202 0.08167 0.09319 0.12281 0.12560 Eigenvalues --- 0.13166 0.14087 0.14781 0.14996 0.17049 Eigenvalues --- 0.21678 0.22982 0.27122 0.29524 0.30209 Eigenvalues --- 0.32503 0.33446 0.33704 0.33830 0.34112 Eigenvalues --- 0.34229 0.34388 0.34549 0.35046 0.35271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72092540D-04 EMin= 2.43541901D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01570910 RMS(Int)= 0.00019561 Iteration 2 RMS(Cart)= 0.00018529 RMS(Int)= 0.00005506 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005506 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89010 -0.00004 0.00000 -0.00034 -0.00034 2.88977 R2 2.06483 -0.00002 0.00000 0.00008 0.00008 2.06491 R3 2.06647 0.00019 0.00000 -0.00011 -0.00011 2.06636 R4 2.06731 -0.00022 0.00000 -0.00005 -0.00005 2.06727 R5 2.89487 -0.00019 0.00000 -0.00126 -0.00126 2.89361 R6 2.07166 -0.00029 0.00000 -0.00012 -0.00012 2.07154 R7 2.07056 0.00033 0.00000 0.00044 0.00044 2.07099 R8 2.89011 -0.00004 0.00000 -0.00041 -0.00041 2.88970 R9 2.07056 0.00033 0.00000 0.00029 0.00029 2.07085 R10 2.07164 -0.00029 0.00000 0.00009 0.00009 2.07172 R11 2.06483 -0.00002 0.00000 0.00004 0.00004 2.06486 R12 2.06647 0.00019 0.00000 0.00004 0.00004 2.06651 R13 2.06731 -0.00022 0.00000 -0.00004 -0.00004 2.06727 A1 1.94610 -0.00001 0.00000 0.00001 0.00001 1.94611 A2 1.93739 0.00078 0.00000 0.00116 0.00116 1.93856 A3 1.94322 -0.00077 0.00000 -0.00107 -0.00107 1.94215 A4 1.87990 -0.00028 0.00000 0.00010 0.00010 1.87999 A5 1.87784 0.00028 0.00000 -0.00013 -0.00014 1.87771 A6 1.87624 -0.00001 0.00000 -0.00007 -0.00007 1.87616 A7 1.97869 -0.00007 0.00000 -0.00003 -0.00014 1.97856 A8 1.92796 -0.00145 0.00000 -0.02182 -0.02179 1.90617 A9 1.89307 0.00151 0.00000 0.02282 0.02285 1.91592 A10 1.89978 0.00105 0.00000 0.00076 0.00063 1.90041 A11 1.91041 -0.00103 0.00000 -0.00172 -0.00184 1.90856 A12 1.84945 -0.00001 0.00000 0.00014 0.00027 1.84972 A13 1.97856 -0.00007 0.00000 0.00032 0.00022 1.97878 A14 1.91045 -0.00104 0.00000 -0.00298 -0.00310 1.90736 A15 1.89983 0.00105 0.00000 0.00209 0.00198 1.90181 A16 1.89306 0.00151 0.00000 0.02263 0.02266 1.91572 A17 1.92800 -0.00145 0.00000 -0.02201 -0.02198 1.90602 A18 1.84947 -0.00001 0.00000 0.00004 0.00018 1.84965 A19 1.94614 -0.00001 0.00000 -0.00040 -0.00040 1.94573 A20 1.93739 0.00078 0.00000 0.00143 0.00143 1.93881 A21 1.94317 -0.00077 0.00000 -0.00078 -0.00078 1.94239 A22 1.87990 -0.00028 0.00000 0.00008 0.00008 1.87998 A23 1.87786 0.00029 0.00000 -0.00008 -0.00008 1.87778 A24 1.87623 -0.00000 0.00000 -0.00026 -0.00026 1.87598 D1 3.11847 -0.00027 0.00000 0.01384 0.01384 3.13231 D2 -1.02713 -0.00003 0.00000 -0.00155 -0.00147 -1.02860 D3 0.99275 0.00002 0.00000 -0.00028 -0.00035 0.99239 D4 -1.06858 -0.00010 0.00000 0.01476 0.01476 -1.05383 D5 1.06900 0.00013 0.00000 -0.00063 -0.00055 1.06845 D6 3.08887 0.00019 0.00000 0.00065 0.00057 3.08944 D7 1.02099 -0.00010 0.00000 0.01473 0.01473 1.03572 D8 -3.12461 0.00014 0.00000 -0.00066 -0.00058 -3.12519 D9 -1.10474 0.00019 0.00000 0.00062 0.00054 -1.10420 D10 3.01592 -0.00117 0.00000 0.00000 0.00000 3.01593 D11 -1.15131 -0.00003 0.00000 0.02707 0.02706 -1.12426 D12 0.86280 -0.00003 0.00000 0.02665 0.02667 0.88947 D13 0.86279 -0.00003 0.00000 0.02763 0.02764 0.89043 D14 2.97873 0.00111 0.00000 0.05470 0.05470 3.03343 D15 -1.29034 0.00111 0.00000 0.05428 0.05431 -1.23603 D16 -1.15125 -0.00003 0.00000 0.02799 0.02798 -1.12327 D17 0.96470 0.00111 0.00000 0.05506 0.05503 1.01972 D18 2.97881 0.00111 0.00000 0.05464 0.05464 3.03345 D19 3.11819 -0.00027 0.00000 0.01495 0.01496 3.13315 D20 -1.06884 -0.00010 0.00000 0.01575 0.01575 -1.05309 D21 1.02069 -0.00010 0.00000 0.01586 0.01587 1.03655 D22 0.99250 0.00002 0.00000 0.00236 0.00228 0.99478 D23 3.08865 0.00019 0.00000 0.00315 0.00308 3.09173 D24 -1.10501 0.00019 0.00000 0.00327 0.00319 -1.10181 D25 -1.02742 -0.00003 0.00000 0.00141 0.00148 -1.02593 D26 1.06873 0.00013 0.00000 0.00221 0.00228 1.07102 D27 -3.12492 0.00014 0.00000 0.00232 0.00240 -3.12253 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.041848 0.001800 NO RMS Displacement 0.015715 0.001200 NO Predicted change in Energy=-1.894723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662668 -0.654918 0.331662 2 6 0 0.367955 0.336751 0.872825 3 6 0 1.630596 -0.336565 1.417860 4 6 0 2.731274 0.654851 1.797257 5 1 0 3.613152 0.142791 2.189727 6 1 0 3.046229 1.243457 0.931117 7 1 0 2.387611 1.355787 2.563624 8 1 0 -1.553780 -0.143483 -0.040306 9 1 0 -0.248068 -1.242526 -0.492050 10 1 0 -0.983773 -1.356525 1.107139 11 1 0 1.367458 -0.948848 2.287775 12 1 0 2.016588 -1.033010 0.664289 13 1 0 0.652986 1.032298 0.074921 14 1 0 -0.085267 0.949941 1.659993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529198 0.000000 3 C 2.557388 1.531235 0.000000 4 C 3.922029 2.557546 1.529164 0.000000 5 H 4.729840 3.507586 2.180847 1.092679 0.000000 6 H 4.209406 2.828192 2.176559 1.093550 1.765493 7 H 4.281214 2.824225 2.179427 1.093953 1.764401 8 H 1.092706 2.181168 3.507674 4.730292 5.634908 9 H 1.093471 2.176346 2.828056 4.209210 4.901026 10 H 1.093950 2.179279 2.823436 4.280593 4.954965 11 H 2.834464 2.157280 1.095849 2.161586 2.498886 12 H 2.726171 2.153538 1.096310 2.154825 2.501697 13 H 2.154892 1.096211 2.152438 2.725470 3.745158 14 H 2.161811 1.095923 2.158220 2.835282 3.822358 6 7 8 9 10 6 H 0.000000 7 H 1.763937 0.000000 8 H 4.901770 4.956089 0.000000 9 H 4.365537 4.799498 1.765461 0.000000 10 H 4.799148 4.565547 1.764372 1.763991 0.000000 11 H 3.076523 2.535379 3.821283 3.228560 2.662403 12 H 2.512701 3.074327 3.746363 2.551408 3.050073 13 H 2.550544 3.050772 2.503109 2.511609 3.074237 14 H 3.228573 2.663905 2.498624 3.076476 2.536286 11 12 13 14 11 H 0.000000 12 H 1.750474 0.000000 13 H 3.054854 2.544064 0.000000 14 H 2.471826 3.056357 1.750501 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4357902 3.6114991 3.3961415 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4242054322 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.86D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001782 -0.000276 0.003929 Rot= 1.000000 0.000022 -0.000003 -0.000062 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508879231 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507059 -0.000046311 0.000963366 2 6 0.000530518 0.000173356 -0.000931427 3 6 0.000219629 -0.000193501 -0.000777762 4 6 -0.000323201 0.000099390 0.000995134 5 1 0.000012289 0.000032548 -0.000044085 6 1 0.000016366 -0.000032356 -0.000022500 7 1 -0.000016523 -0.000036049 -0.000035165 8 1 0.000052547 -0.000016983 -0.000032421 9 1 0.000003821 -0.000013057 -0.000053529 10 1 0.000024038 0.000018991 -0.000022179 11 1 0.000037544 -0.000035518 0.000002862 12 1 -0.000002242 0.000066784 0.000021004 13 1 -0.000124570 0.000030605 -0.000060548 14 1 0.000076843 -0.000047898 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995134 RMS 0.000316750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853425 RMS 0.000185931 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 49 out of 101 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= -1.89D-04 DEPred=-1.89D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.3113D-01 4.0643D-01 Trust test= 9.96D-01 RLast= 1.35D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00280 0.01392 0.03959 0.03973 Eigenvalues --- 0.04584 0.04621 0.04753 0.05503 0.05577 Eigenvalues --- 0.07219 0.08163 0.09169 0.12281 0.12528 Eigenvalues --- 0.13137 0.14078 0.14833 0.14917 0.17051 Eigenvalues --- 0.21656 0.22974 0.27124 0.29517 0.30210 Eigenvalues --- 0.32494 0.33435 0.33708 0.33831 0.34112 Eigenvalues --- 0.34230 0.34389 0.34550 0.35047 0.35260 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.14395774D-07 EMin= 2.43784948D-03 Quartic linear search produced a step of 0.01419. Iteration 1 RMS(Cart)= 0.00053641 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88977 0.00002 -0.00000 0.00015 0.00015 2.88992 R2 2.06491 -0.00004 0.00000 -0.00011 -0.00011 2.06481 R3 2.06636 0.00005 -0.00000 0.00016 0.00016 2.06652 R4 2.06727 -0.00004 -0.00000 -0.00014 -0.00014 2.06713 R5 2.89361 0.00005 -0.00002 0.00007 0.00005 2.89366 R6 2.07154 0.00003 -0.00000 0.00005 0.00005 2.07159 R7 2.07099 -0.00006 0.00001 -0.00015 -0.00014 2.07085 R8 2.88970 0.00004 -0.00001 0.00026 0.00025 2.88995 R9 2.07085 0.00001 0.00000 -0.00002 -0.00002 2.07084 R10 2.07172 -0.00006 0.00000 -0.00013 -0.00013 2.07160 R11 2.06486 -0.00002 0.00000 -0.00006 -0.00006 2.06481 R12 2.06651 0.00000 0.00000 0.00001 0.00001 2.06652 R13 2.06727 -0.00004 -0.00000 -0.00015 -0.00015 2.06712 A1 1.94611 -0.00000 0.00000 -0.00006 -0.00006 1.94605 A2 1.93856 0.00000 0.00002 -0.00016 -0.00014 1.93842 A3 1.94215 -0.00000 -0.00002 0.00019 0.00017 1.94232 A4 1.87999 -0.00003 0.00000 -0.00043 -0.00043 1.87956 A5 1.87771 0.00002 -0.00000 0.00038 0.00038 1.87809 A6 1.87616 0.00000 -0.00000 0.00008 0.00008 1.87624 A7 1.97856 0.00001 -0.00000 0.00002 0.00002 1.97857 A8 1.90617 0.00026 -0.00031 -0.00032 -0.00063 1.90554 A9 1.91592 -0.00030 0.00032 -0.00017 0.00016 1.91607 A10 1.90041 0.00011 0.00001 0.00118 0.00119 1.90160 A11 1.90856 -0.00006 -0.00003 -0.00068 -0.00071 1.90785 A12 1.84972 -0.00000 0.00000 -0.00002 -0.00002 1.84971 A13 1.97878 -0.00004 0.00000 -0.00019 -0.00019 1.97859 A14 1.90736 0.00006 -0.00004 0.00055 0.00051 1.90786 A15 1.90181 -0.00001 0.00003 -0.00024 -0.00021 1.90159 A16 1.91572 -0.00035 0.00032 0.00000 0.00032 1.91605 A17 1.90602 0.00035 -0.00031 -0.00019 -0.00050 1.90552 A18 1.84965 -0.00001 0.00000 0.00008 0.00008 1.84973 A19 1.94573 0.00005 -0.00001 0.00032 0.00032 1.94605 A20 1.93881 -0.00003 0.00002 -0.00046 -0.00043 1.93838 A21 1.94239 -0.00004 -0.00001 -0.00008 -0.00010 1.94230 A22 1.87998 -0.00003 0.00000 -0.00039 -0.00039 1.87959 A23 1.87778 0.00001 -0.00000 0.00035 0.00034 1.87812 A24 1.87598 0.00004 -0.00000 0.00027 0.00027 1.87625 D1 3.13231 -0.00019 0.00020 0.00073 0.00092 3.13323 D2 -1.02860 0.00014 -0.00002 0.00203 0.00201 -1.02659 D3 0.99239 0.00011 -0.00001 0.00172 0.00171 0.99411 D4 -1.05383 -0.00022 0.00021 0.00003 0.00024 -1.05359 D5 1.06845 0.00011 -0.00001 0.00133 0.00132 1.06977 D6 3.08944 0.00008 0.00001 0.00102 0.00103 3.09047 D7 1.03572 -0.00021 0.00021 0.00015 0.00036 1.03608 D8 -3.12519 0.00012 -0.00001 0.00145 0.00145 -3.12374 D9 -1.10420 0.00009 0.00001 0.00115 0.00115 -1.10304 D10 3.01593 0.00085 0.00000 0.00000 0.00000 3.01593 D11 -1.12426 0.00042 0.00038 0.00028 0.00066 -1.12359 D12 0.88947 0.00044 0.00038 0.00054 0.00092 0.89039 D13 0.89043 0.00044 0.00039 -0.00046 -0.00006 0.89037 D14 3.03343 0.00001 0.00078 -0.00018 0.00060 3.03403 D15 -1.23603 0.00003 0.00077 0.00009 0.00086 -1.23517 D16 -1.12327 0.00042 0.00040 -0.00071 -0.00031 -1.12358 D17 1.01972 -0.00001 0.00078 -0.00043 0.00035 1.02008 D18 3.03345 0.00001 0.00078 -0.00017 0.00061 3.03406 D19 3.13315 -0.00012 0.00021 0.00015 0.00036 3.13351 D20 -1.05309 -0.00015 0.00022 -0.00044 -0.00021 -1.05330 D21 1.03655 -0.00015 0.00023 -0.00045 -0.00023 1.03633 D22 0.99478 0.00008 0.00003 -0.00044 -0.00041 0.99437 D23 3.09173 0.00006 0.00004 -0.00102 -0.00098 3.09075 D24 -1.10181 0.00006 0.00005 -0.00104 -0.00099 -1.10281 D25 -1.02593 0.00009 0.00002 -0.00042 -0.00040 -1.02634 D26 1.07102 0.00007 0.00003 -0.00101 -0.00098 1.07004 D27 -3.12253 0.00006 0.00003 -0.00103 -0.00099 -3.12352 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001824 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-3.941006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662759 -0.654871 0.331751 2 6 0 0.368051 0.336733 0.872898 3 6 0 1.630559 -0.336727 1.418137 4 6 0 2.731294 0.654866 1.797443 5 1 0 3.613422 0.143193 2.189776 6 1 0 3.046143 1.242919 0.930881 7 1 0 2.387426 1.356001 2.563419 8 1 0 -1.553284 -0.143231 -0.041169 9 1 0 -0.247953 -1.242797 -0.491744 10 1 0 -0.984420 -1.356129 1.107211 11 1 0 1.367677 -0.949533 2.287750 12 1 0 2.016831 -1.032538 0.664224 13 1 0 0.652021 1.032514 0.074781 14 1 0 -0.084713 0.949600 1.660476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529277 0.000000 3 C 2.557491 1.531261 0.000000 4 C 3.922150 2.557520 1.529296 0.000000 5 H 4.730210 3.507714 2.181168 1.092650 0.000000 6 H 4.209100 2.827846 2.176368 1.093556 1.765225 7 H 4.281072 2.823941 2.179414 1.093871 1.764533 8 H 1.092648 2.181149 3.507688 4.730229 5.635069 9 H 1.093556 2.176379 2.827971 4.209206 4.901197 10 H 1.093877 2.179418 2.823823 4.281011 4.955811 11 H 2.834683 2.157669 1.095840 2.161932 2.499404 12 H 2.726422 2.153352 1.096241 2.154524 2.501750 13 H 2.154519 1.096239 2.153361 2.726455 3.746196 14 H 2.161938 1.095847 2.157666 2.834700 3.821864 6 7 8 9 10 6 H 0.000000 7 H 1.764051 0.000000 8 H 4.901125 4.955883 0.000000 9 H 4.365057 4.799271 1.765206 0.000000 10 H 4.799124 4.565692 1.764513 1.764053 0.000000 11 H 3.076555 2.536014 3.821780 3.228289 2.662959 12 H 2.511632 3.073987 3.746221 2.551416 3.050977 13 H 2.551274 3.051163 2.501838 2.511563 3.073999 14 H 3.228096 2.663069 2.499315 3.076574 2.536131 11 12 13 14 11 H 0.000000 12 H 1.750465 0.000000 13 H 3.055798 2.544522 0.000000 14 H 2.471763 3.055794 1.750452 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4340926 3.6113458 3.3959887 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4218102204 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.86D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000038 -0.000025 0.000136 Rot= 1.000000 0.000009 0.000010 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508879643 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420468 -0.000048769 0.000893973 2 6 0.000439393 0.000107726 -0.000873868 3 6 0.000347989 -0.000112056 -0.000924753 4 6 -0.000367678 0.000052975 0.000912651 5 1 -0.000002368 0.000003342 -0.000004518 6 1 0.000000964 -0.000000145 -0.000003242 7 1 -0.000001990 0.000001232 0.000000197 8 1 0.000003873 -0.000001230 -0.000003286 9 1 0.000002390 -0.000002054 -0.000003202 10 1 0.000000303 -0.000000713 -0.000001335 11 1 0.000001419 0.000001171 0.000000965 12 1 0.000005299 0.000001383 0.000009158 13 1 -0.000009084 0.000000729 -0.000001591 14 1 -0.000000041 -0.000003590 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924753 RMS 0.000304988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886285 RMS 0.000189554 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 49 out of 101 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= -4.12D-07 DEPred=-3.94D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.09D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00276 0.01407 0.03962 0.04044 Eigenvalues --- 0.04582 0.04603 0.04682 0.05501 0.05579 Eigenvalues --- 0.07165 0.08154 0.08951 0.12289 0.12665 Eigenvalues --- 0.13224 0.14012 0.14706 0.14934 0.17088 Eigenvalues --- 0.21655 0.22840 0.27024 0.29520 0.30301 Eigenvalues --- 0.32481 0.33405 0.33678 0.33826 0.34113 Eigenvalues --- 0.34224 0.34388 0.34510 0.35070 0.35212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.03860795D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13713 -0.13713 Iteration 1 RMS(Cart)= 0.00013702 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88992 -0.00000 0.00002 -0.00002 0.00000 2.88992 R2 2.06481 -0.00000 -0.00001 0.00001 -0.00001 2.06480 R3 2.06652 0.00000 0.00002 -0.00000 0.00002 2.06654 R4 2.06713 -0.00000 -0.00002 0.00001 -0.00001 2.06712 R5 2.89366 0.00001 0.00001 0.00001 0.00002 2.89368 R6 2.07159 -0.00000 0.00001 -0.00001 -0.00001 2.07159 R7 2.07085 -0.00000 -0.00002 0.00001 -0.00001 2.07085 R8 2.88995 -0.00001 0.00003 -0.00004 -0.00001 2.88994 R9 2.07084 -0.00000 -0.00000 0.00000 -0.00000 2.07084 R10 2.07160 -0.00001 -0.00002 -0.00000 -0.00002 2.07158 R11 2.06481 -0.00000 -0.00001 -0.00000 -0.00001 2.06480 R12 2.06652 0.00000 0.00000 0.00001 0.00001 2.06653 R13 2.06712 0.00000 -0.00002 0.00002 -0.00000 2.06712 A1 1.94605 -0.00000 -0.00001 -0.00000 -0.00001 1.94604 A2 1.93842 -0.00000 -0.00002 0.00000 -0.00002 1.93840 A3 1.94232 0.00000 0.00002 0.00001 0.00004 1.94236 A4 1.87956 -0.00000 -0.00006 0.00002 -0.00004 1.87953 A5 1.87809 0.00000 0.00005 -0.00002 0.00003 1.87812 A6 1.87624 -0.00000 0.00001 -0.00002 -0.00001 1.87624 A7 1.97857 0.00001 0.00000 0.00004 0.00005 1.97862 A8 1.90554 0.00035 -0.00009 0.00003 -0.00006 1.90548 A9 1.91607 -0.00036 0.00002 -0.00005 -0.00003 1.91604 A10 1.90160 -0.00001 0.00016 -0.00009 0.00007 1.90168 A11 1.90785 0.00001 -0.00010 0.00007 -0.00003 1.90783 A12 1.84971 -0.00000 -0.00000 -0.00000 -0.00001 1.84970 A13 1.97859 -0.00002 -0.00003 -0.00006 -0.00008 1.97850 A14 1.90786 0.00002 0.00007 -0.00008 -0.00001 1.90786 A15 1.90159 0.00000 -0.00003 0.00014 0.00011 1.90170 A16 1.91605 -0.00035 0.00004 -0.00005 -0.00000 1.91605 A17 1.90552 0.00036 -0.00007 0.00006 -0.00001 1.90551 A18 1.84973 -0.00000 0.00001 -0.00000 0.00001 1.84974 A19 1.94605 0.00000 0.00004 -0.00002 0.00002 1.94607 A20 1.93838 -0.00000 -0.00006 0.00003 -0.00003 1.93834 A21 1.94230 -0.00000 -0.00001 0.00001 0.00000 1.94230 A22 1.87959 -0.00000 -0.00005 0.00002 -0.00003 1.87956 A23 1.87812 0.00000 0.00005 -0.00002 0.00003 1.87815 A24 1.87625 0.00000 0.00004 -0.00002 0.00001 1.87626 D1 3.13323 -0.00016 0.00013 0.00021 0.00034 3.13357 D2 -1.02659 0.00009 0.00027 0.00015 0.00042 -1.02617 D3 0.99411 0.00008 0.00024 0.00013 0.00036 0.99447 D4 -1.05359 -0.00017 0.00003 0.00024 0.00027 -1.05331 D5 1.06977 0.00008 0.00018 0.00018 0.00036 1.07013 D6 3.09047 0.00008 0.00014 0.00016 0.00030 3.09077 D7 1.03608 -0.00017 0.00005 0.00023 0.00028 1.03636 D8 -3.12374 0.00008 0.00020 0.00017 0.00036 -3.12338 D9 -1.10304 0.00008 0.00016 0.00015 0.00031 -1.10274 D10 3.01593 0.00089 0.00000 0.00000 0.00000 3.01593 D11 -1.12359 0.00043 0.00009 -0.00016 -0.00006 -1.12366 D12 0.89039 0.00044 0.00013 -0.00013 -0.00000 0.89039 D13 0.89037 0.00044 -0.00001 -0.00000 -0.00001 0.89036 D14 3.03403 -0.00001 0.00008 -0.00016 -0.00007 3.03395 D15 -1.23517 -0.00001 0.00012 -0.00013 -0.00001 -1.23519 D16 -1.12358 0.00044 -0.00004 0.00001 -0.00003 -1.12361 D17 1.02008 -0.00001 0.00005 -0.00014 -0.00009 1.01998 D18 3.03406 -0.00001 0.00008 -0.00011 -0.00003 3.03403 D19 3.13351 -0.00016 0.00005 -0.00005 0.00000 3.13351 D20 -1.05330 -0.00017 -0.00003 -0.00001 -0.00004 -1.05335 D21 1.03633 -0.00017 -0.00003 -0.00002 -0.00005 1.03628 D22 0.99437 0.00008 -0.00006 0.00013 0.00007 0.99444 D23 3.09075 0.00008 -0.00013 0.00016 0.00003 3.09077 D24 -1.10281 0.00008 -0.00014 0.00016 0.00002 -1.10279 D25 -1.02634 0.00008 -0.00006 0.00013 0.00007 -1.02626 D26 1.07004 0.00008 -0.00013 0.00016 0.00003 1.07007 D27 -3.12352 0.00008 -0.00014 0.00016 0.00002 -3.12349 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-5.590060D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5005 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0631 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2869 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6911 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6065 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3639 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.1794 -DE/DX = 0.0003 ! ! A9 A(1,2,14) 109.7829 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 108.9539 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3119 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9803 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3648 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3126 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9531 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7815 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 109.1784 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.9819 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5005 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0609 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2855 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6926 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6086 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.501 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.5208 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -58.8195 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.958 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -60.3662 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 61.2935 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 177.0711 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.363 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -178.9774 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -63.1998 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) 172.8 -DE/DX = 0.0009 ! ! D11 D(1,2,3,11) -64.3772 -DE/DX = 0.0004 ! ! D12 D(1,2,3,12) 51.0155 -DE/DX = 0.0004 ! ! D13 D(13,2,3,4) 51.0143 -DE/DX = 0.0004 ! ! D14 D(13,2,3,11) 173.837 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -70.7703 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -64.3767 -DE/DX = 0.0004 ! ! D17 D(14,2,3,11) 58.4461 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 173.8388 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.5367 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -60.3499 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 59.3771 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 56.9734 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 177.0868 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -63.1862 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -58.8048 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 61.3087 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -178.9643 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896672 RMS(Int)= 0.00637226 Iteration 2 RMS(Cart)= 0.00006564 RMS(Int)= 0.00637217 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637217 Iteration 1 RMS(Cart)= 0.00590050 RMS(Int)= 0.00419452 Iteration 2 RMS(Cart)= 0.00388352 RMS(Int)= 0.00464239 Iteration 3 RMS(Cart)= 0.00255619 RMS(Int)= 0.00533640 Iteration 4 RMS(Cart)= 0.00168260 RMS(Int)= 0.00590830 Iteration 5 RMS(Cart)= 0.00110759 RMS(Int)= 0.00632080 Iteration 6 RMS(Cart)= 0.00072910 RMS(Int)= 0.00660490 Iteration 7 RMS(Cart)= 0.00047995 RMS(Int)= 0.00679664 Iteration 8 RMS(Cart)= 0.00031595 RMS(Int)= 0.00692474 Iteration 9 RMS(Cart)= 0.00020798 RMS(Int)= 0.00700982 Iteration 10 RMS(Cart)= 0.00013691 RMS(Int)= 0.00706615 Iteration 11 RMS(Cart)= 0.00009013 RMS(Int)= 0.00710336 Iteration 12 RMS(Cart)= 0.00005933 RMS(Int)= 0.00712792 Iteration 13 RMS(Cart)= 0.00003906 RMS(Int)= 0.00714411 Iteration 14 RMS(Cart)= 0.00002571 RMS(Int)= 0.00715478 Iteration 15 RMS(Cart)= 0.00001693 RMS(Int)= 0.00716180 Iteration 16 RMS(Cart)= 0.00001114 RMS(Int)= 0.00716643 Iteration 17 RMS(Cart)= 0.00000733 RMS(Int)= 0.00716948 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00717149 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00717281 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717368 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717425 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669473 -0.655578 0.344106 2 6 0 0.380229 0.337214 0.845461 3 6 0 1.642291 -0.337321 1.390430 4 6 0 2.726868 0.655618 1.810759 5 1 0 3.604514 0.143692 2.212689 6 1 0 3.055399 1.261458 0.961657 7 1 0 2.361256 1.340315 2.581563 8 1 0 -1.563737 -0.143503 -0.019146 9 1 0 -0.276761 -1.261427 -0.477284 10 1 0 -0.980019 -1.340303 1.138676 11 1 0 1.379978 -0.950107 2.260228 12 1 0 2.027262 -1.033190 0.635921 13 1 0 0.665495 1.033145 0.047941 14 1 0 -0.073010 0.949988 1.632834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529336 0.000000 3 C 2.557408 1.531271 0.000000 4 C 3.924975 2.557321 1.529349 0.000000 5 H 4.732589 3.507531 2.181238 1.092648 0.000000 6 H 4.234509 2.832713 2.176422 1.093594 1.765222 7 H 4.263229 2.818640 2.179488 1.093902 1.764559 8 H 1.092649 2.181202 3.507576 4.732487 5.636878 9 H 1.093599 2.176452 2.832859 4.234617 4.926927 10 H 1.093905 2.179522 2.818841 4.263379 4.936971 11 H 2.821085 2.158300 1.095839 2.143476 2.479358 12 H 2.738635 2.152819 1.096230 2.172962 2.521700 13 H 2.172933 1.096236 2.152809 2.738487 3.757006 14 H 2.143462 1.095844 2.158282 2.820926 3.809268 6 7 8 9 10 6 H 0.000000 7 H 1.764129 0.000000 8 H 4.926694 4.936697 0.000000 9 H 4.420270 4.804658 1.765207 0.000000 10 H 4.804695 4.520150 1.764542 1.764121 0.000000 11 H 3.063387 2.512409 3.809411 3.214915 2.641915 12 H 2.535464 3.087167 3.757117 2.569015 3.064444 13 H 2.568783 3.064180 2.521602 2.535501 3.087179 14 H 3.214722 2.641607 2.479320 3.063408 2.512427 11 12 13 14 11 H 0.000000 12 H 1.750501 0.000000 13 H 3.055812 2.543593 0.000000 14 H 2.472884 3.055809 1.750483 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5164617 3.6095463 3.3918908 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4144547124 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003533 -0.000031 -0.008176 Rot= 1.000000 -0.000002 -0.000004 -0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508815162 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852695 0.000044277 -0.001883258 2 6 -0.001119721 -0.000150601 0.002630453 3 6 -0.001147357 0.000151793 0.002616061 4 6 0.000785573 -0.000045723 -0.001915749 5 1 0.000024147 -0.000000585 -0.000089297 6 1 0.000347187 0.000328116 0.000118891 7 1 -0.000325190 -0.000344098 -0.000168474 8 1 0.000048036 0.000000752 -0.000078935 9 1 -0.000324542 -0.000328936 -0.000171405 10 1 0.000347655 0.000345549 0.000121252 11 1 -0.001355163 -0.001166531 -0.000823008 12 1 0.001564673 0.001102801 0.000213583 13 1 -0.001227742 -0.001103298 -0.000993038 14 1 0.001529750 0.001166483 0.000422924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630453 RMS 0.000989575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663738 RMS 0.000644187 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00276 0.01406 0.03964 0.04037 Eigenvalues --- 0.04581 0.04608 0.04701 0.05500 0.05579 Eigenvalues --- 0.07160 0.08157 0.08956 0.12290 0.12673 Eigenvalues --- 0.13260 0.14016 0.14681 0.14936 0.17086 Eigenvalues --- 0.21690 0.22851 0.27024 0.29527 0.30312 Eigenvalues --- 0.32481 0.33404 0.33676 0.33825 0.34113 Eigenvalues --- 0.34223 0.34388 0.34512 0.35069 0.35224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68244223D-04 EMin= 2.42611928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01543171 RMS(Int)= 0.00018654 Iteration 2 RMS(Cart)= 0.00017735 RMS(Int)= 0.00005272 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005272 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89003 -0.00002 0.00000 -0.00014 -0.00014 2.88988 R2 2.06481 -0.00001 0.00000 -0.00004 -0.00004 2.06477 R3 2.06660 0.00019 0.00000 0.00016 0.00016 2.06677 R4 2.06718 -0.00023 0.00000 -0.00021 -0.00021 2.06697 R5 2.89368 -0.00011 0.00000 -0.00083 -0.00083 2.89285 R6 2.07159 -0.00030 0.00000 -0.00017 -0.00017 2.07142 R7 2.07085 0.00032 0.00000 0.00029 0.00029 2.07113 R8 2.89005 -0.00002 0.00000 -0.00026 -0.00026 2.88979 R9 2.07084 0.00032 0.00000 0.00027 0.00027 2.07110 R10 2.07158 -0.00030 0.00000 -0.00021 -0.00021 2.07137 R11 2.06481 -0.00001 0.00000 -0.00009 -0.00009 2.06471 R12 2.06659 0.00019 0.00000 0.00014 0.00014 2.06673 R13 2.06718 -0.00023 0.00000 -0.00017 -0.00017 2.06700 A1 1.94605 -0.00001 0.00000 -0.00018 -0.00018 1.94587 A2 1.93840 0.00078 0.00000 0.00100 0.00100 1.93940 A3 1.94237 -0.00078 0.00000 -0.00073 -0.00073 1.94164 A4 1.87951 -0.00028 0.00000 -0.00051 -0.00051 1.87900 A5 1.87810 0.00029 0.00000 0.00045 0.00045 1.87855 A6 1.87626 -0.00000 0.00000 -0.00003 -0.00003 1.87623 A7 1.97841 -0.00003 0.00000 0.00054 0.00045 1.97885 A8 1.93075 -0.00163 0.00000 -0.02232 -0.02228 1.90847 A9 1.89090 0.00166 0.00000 0.02218 0.02222 1.91311 A10 1.90085 0.00106 0.00000 0.00246 0.00234 1.90319 A11 1.90868 -0.00105 0.00000 -0.00264 -0.00276 1.90592 A12 1.84976 -0.00002 0.00000 -0.00007 0.00007 1.84983 A13 1.97829 -0.00003 0.00000 -0.00025 -0.00034 1.97795 A14 1.90871 -0.00105 0.00000 -0.00297 -0.00308 1.90564 A15 1.90087 0.00106 0.00000 0.00312 0.00300 1.90387 A16 1.89090 0.00166 0.00000 0.02235 0.02239 1.91329 A17 1.93078 -0.00163 0.00000 -0.02199 -0.02195 1.90883 A18 1.84980 -0.00002 0.00000 -0.00007 0.00007 1.84987 A19 1.94609 -0.00001 0.00000 -0.00005 -0.00005 1.94604 A20 1.93835 0.00078 0.00000 0.00098 0.00098 1.93933 A21 1.94230 -0.00078 0.00000 -0.00091 -0.00091 1.94139 A22 1.87954 -0.00028 0.00000 -0.00047 -0.00047 1.87907 A23 1.87813 0.00029 0.00000 0.00040 0.00040 1.87853 A24 1.87628 -0.00000 0.00000 0.00005 0.00005 1.87633 D1 3.12199 -0.00019 0.00000 0.01601 0.01601 3.13800 D2 -1.02033 -0.00006 0.00000 0.00278 0.00286 -1.01747 D3 1.00020 -0.00002 0.00000 0.00325 0.00317 1.00337 D4 -1.06490 -0.00002 0.00000 0.01592 0.01592 -1.04899 D5 1.07596 0.00010 0.00000 0.00269 0.00276 1.07872 D6 3.09649 0.00015 0.00000 0.00316 0.00308 3.09957 D7 1.02480 -0.00002 0.00000 0.01606 0.01606 1.04086 D8 -3.11752 0.00011 0.00000 0.00283 0.00290 -3.11461 D9 -1.09699 0.00015 0.00000 0.00330 0.00322 -1.09377 D10 3.07876 -0.00159 0.00000 0.00000 0.00000 3.07876 D11 -1.09267 -0.00023 0.00000 0.02628 0.02627 -1.06641 D12 0.92145 -0.00024 0.00000 0.02630 0.02631 0.94777 D13 0.92143 -0.00024 0.00000 0.02667 0.02668 0.94811 D14 3.03318 0.00111 0.00000 0.05294 0.05294 3.08612 D15 -1.23588 0.00110 0.00000 0.05296 0.05299 -1.18289 D16 -1.09263 -0.00023 0.00000 0.02683 0.02682 -1.06581 D17 1.01913 0.00113 0.00000 0.05311 0.05308 1.07221 D18 3.03326 0.00111 0.00000 0.05313 0.05313 3.08639 D19 3.12194 -0.00019 0.00000 0.01404 0.01404 3.13598 D20 -1.06493 -0.00002 0.00000 0.01408 0.01408 -1.05086 D21 1.02472 -0.00002 0.00000 0.01419 0.01419 1.03891 D22 1.00017 -0.00002 0.00000 0.00211 0.00204 1.00221 D23 3.09649 0.00015 0.00000 0.00215 0.00207 3.09856 D24 -1.09704 0.00015 0.00000 0.00226 0.00219 -1.09485 D25 -1.02042 -0.00006 0.00000 0.00136 0.00144 -1.01898 D26 1.07590 0.00011 0.00000 0.00140 0.00147 1.07737 D27 -3.11763 0.00011 0.00000 0.00151 0.00159 -3.11605 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.039338 0.001800 NO RMS Displacement 0.015433 0.001200 NO Predicted change in Energy=-1.873345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670892 -0.655643 0.347774 2 6 0 0.378987 0.336709 0.849397 3 6 0 1.640988 -0.337460 1.393730 4 6 0 2.724960 0.655948 1.814001 5 1 0 3.608513 0.143906 2.202487 6 1 0 3.043556 1.272424 0.968682 7 1 0 2.362746 1.330528 2.595132 8 1 0 -1.558531 -0.142490 -0.029863 9 1 0 -0.274109 -1.272666 -0.463394 10 1 0 -0.992704 -1.329865 1.146677 11 1 0 1.371614 -0.970924 2.246570 12 1 0 2.043638 -1.013572 0.630691 13 1 0 0.658440 1.013159 0.033393 14 1 0 -0.056911 0.969947 1.630556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529259 0.000000 3 C 2.557352 1.530832 0.000000 4 C 3.924525 2.556553 1.529210 0.000000 5 H 4.732076 3.506830 2.181045 1.092599 0.000000 6 H 4.230850 2.826609 2.177060 1.093669 1.764937 7 H 4.265964 2.823219 2.178643 1.093812 1.764703 8 H 1.092630 2.180988 3.507357 4.731346 5.635934 9 H 1.093685 2.177164 2.826856 4.230897 4.918165 10 H 1.093794 2.178849 2.825285 4.267294 4.945497 11 H 2.806539 2.155761 1.095982 2.159947 2.499701 12 H 2.752603 2.154565 1.096122 2.156785 2.501826 13 H 2.156584 1.096148 2.154086 2.751122 3.763443 14 H 2.159871 1.095996 2.155982 2.805539 3.800628 6 7 8 9 10 6 H 0.000000 7 H 1.764148 0.000000 8 H 4.917142 4.943359 0.000000 9 H 4.419867 4.804602 1.764933 0.000000 10 H 4.805725 4.520482 1.764728 1.764080 0.000000 11 H 3.075874 2.529925 3.801868 3.184864 2.632225 12 H 2.517907 3.075007 3.764404 2.576063 3.096071 13 H 2.575027 3.093200 2.500897 2.518221 3.074969 14 H 3.184723 2.629670 2.499874 3.075892 2.529621 11 12 13 14 11 H 0.000000 12 H 1.750571 0.000000 13 H 3.056690 2.526495 0.000000 14 H 2.487395 3.057185 1.750578 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5187058 3.6104585 3.3928540 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4260535791 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.72D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001757 -0.000204 0.004048 Rot= 1.000000 -0.000017 -0.000030 -0.000044 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.509002614 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154728 -0.000046764 0.000373542 2 6 0.000134859 0.000028988 -0.000444362 3 6 0.000100832 -0.000016028 -0.000298545 4 6 -0.000133489 0.000031290 0.000398450 5 1 0.000020155 -0.000006302 0.000014622 6 1 -0.000010381 0.000003237 0.000018146 7 1 0.000000917 -0.000013707 -0.000010818 8 1 -0.000012034 -0.000003752 0.000012669 9 1 -0.000007910 0.000005387 0.000018417 10 1 0.000008558 0.000011244 0.000008976 11 1 0.000017839 -0.000034312 -0.000010005 12 1 -0.000001202 0.000030960 -0.000046594 13 1 -0.000000997 -0.000009367 -0.000027980 14 1 0.000037581 0.000019125 -0.000006518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444362 RMS 0.000126220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412054 RMS 0.000090226 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 50 out of 101 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= -1.87D-04 DEPred=-1.87D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.3113D-01 3.9702D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00276 0.01397 0.03962 0.04042 Eigenvalues --- 0.04581 0.04604 0.04685 0.05503 0.05576 Eigenvalues --- 0.07160 0.08155 0.09011 0.12289 0.12662 Eigenvalues --- 0.13231 0.14013 0.14703 0.14911 0.17090 Eigenvalues --- 0.21666 0.22846 0.27024 0.29522 0.30308 Eigenvalues --- 0.32487 0.33406 0.33676 0.33826 0.34113 Eigenvalues --- 0.34223 0.34388 0.34511 0.35070 0.35214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81095040D-07 EMin= 2.42967773D-03 Quartic linear search produced a step of 0.01824. Iteration 1 RMS(Cart)= 0.00073958 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88988 -0.00000 -0.00000 -0.00001 -0.00002 2.88987 R2 2.06477 0.00000 -0.00000 0.00001 0.00001 2.06478 R3 2.06677 -0.00002 0.00000 -0.00009 -0.00009 2.06668 R4 2.06697 -0.00000 -0.00000 0.00001 0.00001 2.06698 R5 2.89285 0.00002 -0.00002 0.00011 0.00010 2.89295 R6 2.07142 0.00002 -0.00000 0.00007 0.00006 2.07148 R7 2.07113 -0.00001 0.00001 -0.00006 -0.00005 2.07108 R8 2.88979 0.00004 -0.00000 0.00010 0.00010 2.88989 R9 2.07110 0.00001 0.00000 -0.00001 -0.00001 2.07110 R10 2.07137 0.00001 -0.00000 0.00008 0.00008 2.07145 R11 2.06471 0.00003 -0.00000 0.00006 0.00006 2.06478 R12 2.06673 -0.00002 0.00000 -0.00007 -0.00007 2.06667 R13 2.06700 -0.00002 -0.00000 -0.00002 -0.00002 2.06699 A1 1.94587 0.00001 -0.00000 0.00011 0.00011 1.94597 A2 1.93940 0.00001 0.00002 -0.00003 -0.00001 1.93939 A3 1.94164 -0.00003 -0.00001 -0.00017 -0.00019 1.94145 A4 1.87900 0.00000 -0.00001 0.00018 0.00017 1.87917 A5 1.87855 0.00000 0.00001 -0.00012 -0.00011 1.87844 A6 1.87623 0.00001 -0.00000 0.00004 0.00004 1.87627 A7 1.97885 -0.00005 0.00001 -0.00032 -0.00032 1.97853 A8 1.90847 0.00017 -0.00041 0.00019 -0.00021 1.90826 A9 1.91311 -0.00013 0.00041 0.00017 0.00058 1.91369 A10 1.90319 0.00002 0.00004 -0.00021 -0.00017 1.90302 A11 1.90592 0.00000 -0.00005 0.00017 0.00012 1.90604 A12 1.84983 -0.00001 0.00000 0.00002 0.00003 1.84986 A13 1.97795 0.00006 -0.00001 0.00032 0.00031 1.97826 A14 1.90564 0.00002 -0.00006 0.00059 0.00053 1.90616 A15 1.90387 -0.00006 0.00005 -0.00078 -0.00073 1.90314 A16 1.91329 -0.00019 0.00041 -0.00008 0.00033 1.91362 A17 1.90883 0.00016 -0.00040 -0.00007 -0.00047 1.90836 A18 1.84987 0.00001 0.00000 0.00000 0.00001 1.84987 A19 1.94604 0.00001 -0.00000 -0.00002 -0.00002 1.94602 A20 1.93933 0.00001 0.00002 0.00004 0.00006 1.93939 A21 1.94139 -0.00001 -0.00002 -0.00002 -0.00004 1.94135 A22 1.87907 -0.00000 -0.00001 0.00014 0.00014 1.87920 A23 1.87853 -0.00000 0.00001 -0.00008 -0.00007 1.87845 A24 1.87633 -0.00000 0.00000 -0.00007 -0.00007 1.87626 D1 3.13800 -0.00009 0.00029 -0.00062 -0.00033 3.13767 D2 -1.01747 0.00002 0.00005 -0.00098 -0.00092 -1.01839 D3 1.00337 0.00004 0.00006 -0.00074 -0.00068 1.00269 D4 -1.04899 -0.00008 0.00029 -0.00034 -0.00005 -1.04904 D5 1.07872 0.00004 0.00005 -0.00069 -0.00064 1.07808 D6 3.09957 0.00005 0.00006 -0.00046 -0.00040 3.09917 D7 1.04086 -0.00008 0.00029 -0.00043 -0.00013 1.04073 D8 -3.11461 0.00003 0.00005 -0.00078 -0.00072 -3.11534 D9 -1.09377 0.00005 0.00006 -0.00054 -0.00049 -1.09426 D10 3.07876 0.00041 0.00000 0.00000 0.00000 3.07876 D11 -1.06641 0.00022 0.00048 0.00054 0.00102 -1.06539 D12 0.94777 0.00021 0.00048 0.00044 0.00092 0.94869 D13 0.94811 0.00021 0.00049 0.00013 0.00061 0.94872 D14 3.08612 0.00002 0.00097 0.00067 0.00163 3.08776 D15 -1.18289 0.00001 0.00097 0.00057 0.00153 -1.18135 D16 -1.06581 0.00021 0.00049 0.00012 0.00061 -1.06520 D17 1.07221 0.00002 0.00097 0.00066 0.00163 1.07384 D18 3.08639 0.00001 0.00097 0.00056 0.00153 3.08792 D19 3.13598 -0.00005 0.00026 0.00113 0.00139 3.13736 D20 -1.05086 -0.00004 0.00026 0.00133 0.00159 -1.04927 D21 1.03891 -0.00005 0.00026 0.00126 0.00152 1.04043 D22 1.00221 0.00002 0.00004 0.00021 0.00025 1.00246 D23 3.09856 0.00003 0.00004 0.00041 0.00045 3.09901 D24 -1.09485 0.00003 0.00004 0.00034 0.00038 -1.09447 D25 -1.01898 0.00002 0.00003 0.00029 0.00032 -1.01866 D26 1.07737 0.00003 0.00003 0.00049 0.00052 1.07789 D27 -3.11605 0.00003 0.00003 0.00042 0.00045 -3.11560 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002086 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-2.020727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670833 -0.655761 0.347840 2 6 0 0.378806 0.336974 0.849182 3 6 0 1.640653 -0.337216 1.393990 4 6 0 2.725012 0.655853 1.814250 5 1 0 3.608835 0.143441 2.201727 6 1 0 3.042924 1.273102 0.969283 7 1 0 2.363398 1.329751 2.596234 8 1 0 -1.558667 -0.143024 -0.029925 9 1 0 -0.273835 -1.273047 -0.462959 10 1 0 -0.992475 -1.329644 1.147102 11 1 0 1.371436 -0.971313 2.246404 12 1 0 2.043291 -1.012766 0.630385 13 1 0 0.658620 1.012601 0.032575 14 1 0 -0.056871 0.971050 1.629746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529251 0.000000 3 C 2.557121 1.530884 0.000000 4 C 3.924596 2.556897 1.529261 0.000000 5 H 4.731932 3.507124 2.181104 1.092633 0.000000 6 H 4.230685 2.826355 2.177123 1.093634 1.765023 7 H 4.266625 2.824252 2.178654 1.093802 1.764676 8 H 1.092636 2.181062 3.507263 4.731711 5.636081 9 H 1.093638 2.177113 2.826535 4.230771 4.917532 10 H 1.093797 2.178712 2.824753 4.266966 4.945126 11 H 2.806240 2.156191 1.095978 2.160230 2.500125 12 H 2.752045 2.154107 1.096164 2.156518 2.501372 13 H 2.156448 1.096182 2.154030 2.751656 3.763566 14 H 2.160266 1.095969 2.156092 2.805756 3.801250 6 7 8 9 10 6 H 0.000000 7 H 1.764068 0.000000 8 H 4.917161 4.944529 0.000000 9 H 4.419851 4.805020 1.765011 0.000000 10 H 4.805242 4.520426 1.764663 1.764070 0.000000 11 H 3.076087 2.530072 3.801742 3.184118 2.631529 12 H 2.517799 3.074804 3.763849 2.575310 3.095688 13 H 2.574915 3.095028 2.501147 2.517779 3.074800 14 H 3.183736 2.630678 2.500212 3.076111 2.530118 11 12 13 14 11 H 0.000000 12 H 1.750607 0.000000 13 H 3.056969 2.525233 0.000000 14 H 2.488595 3.056948 1.750602 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5183641 3.6103552 3.3927498 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4246189586 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.72D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000003 0.000016 -0.000002 Rot= 1.000000 0.000027 0.000026 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.509002829 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202437 -0.000016232 0.000457888 2 6 0.000210550 0.000029256 -0.000457434 3 6 0.000182067 -0.000027124 -0.000450306 4 6 -0.000186113 0.000016580 0.000462963 5 1 0.000002667 0.000002717 -0.000000719 6 1 -0.000000735 -0.000001086 -0.000002839 7 1 0.000000651 -0.000001992 -0.000002593 8 1 -0.000000268 -0.000003311 -0.000000512 9 1 -0.000001348 -0.000002221 -0.000001549 10 1 0.000002750 -0.000000086 0.000000982 11 1 0.000000304 0.000002227 -0.000002668 12 1 -0.000001892 0.000003023 -0.000005857 13 1 0.000000587 -0.000004124 0.000003300 14 1 -0.000006782 0.000002371 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462963 RMS 0.000153642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449986 RMS 0.000096276 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 50 out of 101 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= -2.15D-07 DEPred=-2.02D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.01D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00273 0.01373 0.03952 0.04000 Eigenvalues --- 0.04582 0.04600 0.04697 0.05502 0.05577 Eigenvalues --- 0.07159 0.08200 0.08945 0.12285 0.12734 Eigenvalues --- 0.13228 0.14011 0.14671 0.14946 0.17046 Eigenvalues --- 0.21256 0.22758 0.27025 0.29475 0.30200 Eigenvalues --- 0.32513 0.33412 0.33659 0.33839 0.34114 Eigenvalues --- 0.34222 0.34401 0.34513 0.35045 0.35248 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.74784522D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08358 -0.08358 Iteration 1 RMS(Cart)= 0.00008793 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88987 0.00000 -0.00000 0.00001 0.00001 2.88987 R2 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R3 2.06668 0.00000 -0.00001 0.00001 0.00000 2.06668 R4 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06697 R5 2.89295 0.00000 0.00001 0.00000 0.00001 2.89296 R6 2.07148 -0.00000 0.00001 -0.00002 -0.00001 2.07147 R7 2.07108 0.00000 -0.00000 0.00001 0.00001 2.07109 R8 2.88989 0.00000 0.00001 0.00000 0.00001 2.88990 R9 2.07110 -0.00000 -0.00000 -0.00001 -0.00001 2.07109 R10 2.07145 0.00000 0.00001 0.00000 0.00001 2.07146 R11 2.06478 0.00000 0.00001 -0.00000 0.00000 2.06478 R12 2.06667 0.00000 -0.00001 0.00001 0.00000 2.06667 R13 2.06699 -0.00000 -0.00000 -0.00001 -0.00001 2.06698 A1 1.94597 0.00000 0.00001 0.00002 0.00002 1.94600 A2 1.93939 0.00000 -0.00000 0.00001 0.00001 1.93940 A3 1.94145 -0.00000 -0.00002 -0.00001 -0.00003 1.94142 A4 1.87917 -0.00000 0.00001 -0.00003 -0.00001 1.87916 A5 1.87844 0.00000 -0.00001 0.00002 0.00001 1.87844 A6 1.87627 -0.00000 0.00000 -0.00000 -0.00000 1.87627 A7 1.97853 -0.00001 -0.00003 -0.00004 -0.00007 1.97847 A8 1.90826 0.00019 -0.00002 0.00004 0.00002 1.90828 A9 1.91369 -0.00018 0.00005 -0.00006 -0.00001 1.91368 A10 1.90302 -0.00001 -0.00001 -0.00001 -0.00002 1.90300 A11 1.90604 0.00001 0.00001 0.00006 0.00007 1.90611 A12 1.84986 -0.00000 0.00000 0.00001 0.00001 1.84987 A13 1.97826 0.00001 0.00003 0.00003 0.00005 1.97831 A14 1.90616 0.00000 0.00004 -0.00002 0.00002 1.90618 A15 1.90314 -0.00001 -0.00006 -0.00003 -0.00009 1.90305 A16 1.91362 -0.00018 0.00003 -0.00000 0.00002 1.91364 A17 1.90836 0.00018 -0.00004 0.00002 -0.00002 1.90833 A18 1.84987 0.00000 0.00000 0.00002 0.00002 1.84989 A19 1.94602 0.00000 -0.00000 0.00001 0.00001 1.94603 A20 1.93939 -0.00000 0.00001 -0.00003 -0.00002 1.93937 A21 1.94135 -0.00000 -0.00000 0.00000 0.00000 1.94135 A22 1.87920 -0.00000 0.00001 -0.00002 -0.00001 1.87920 A23 1.87845 -0.00000 -0.00001 0.00001 0.00000 1.87846 A24 1.87626 0.00000 -0.00001 0.00002 0.00001 1.87628 D1 3.13767 -0.00008 -0.00003 -0.00009 -0.00012 3.13755 D2 -1.01839 0.00004 -0.00008 -0.00010 -0.00017 -1.01857 D3 1.00269 0.00004 -0.00006 -0.00009 -0.00015 1.00254 D4 -1.04904 -0.00008 -0.00000 -0.00011 -0.00011 -1.04915 D5 1.07808 0.00004 -0.00005 -0.00011 -0.00016 1.07792 D6 3.09917 0.00004 -0.00003 -0.00011 -0.00014 3.09902 D7 1.04073 -0.00008 -0.00001 -0.00011 -0.00012 1.04060 D8 -3.11534 0.00004 -0.00006 -0.00012 -0.00018 -3.11552 D9 -1.09426 0.00004 -0.00004 -0.00012 -0.00016 -1.09441 D10 3.07876 0.00045 0.00000 0.00000 0.00000 3.07876 D11 -1.06539 0.00023 0.00009 -0.00000 0.00008 -1.06531 D12 0.94869 0.00022 0.00008 -0.00001 0.00006 0.94875 D13 0.94872 0.00022 0.00005 -0.00002 0.00003 0.94875 D14 3.08776 -0.00000 0.00014 -0.00003 0.00011 3.08787 D15 -1.18135 -0.00000 0.00013 -0.00003 0.00009 -1.18126 D16 -1.06520 0.00022 0.00005 -0.00006 -0.00001 -1.06521 D17 1.07384 -0.00001 0.00014 -0.00007 0.00007 1.07391 D18 3.08792 -0.00001 0.00013 -0.00007 0.00005 3.08797 D19 3.13736 -0.00008 0.00012 0.00001 0.00013 3.13749 D20 -1.04927 -0.00008 0.00013 -0.00002 0.00011 -1.04916 D21 1.04043 -0.00008 0.00013 -0.00001 0.00012 1.04055 D22 1.00246 0.00004 0.00002 0.00003 0.00005 1.00251 D23 3.09901 0.00004 0.00004 -0.00001 0.00003 3.09905 D24 -1.09447 0.00004 0.00003 0.00001 0.00004 -1.09444 D25 -1.01866 0.00004 0.00003 -0.00000 0.00003 -1.01863 D26 1.07789 0.00004 0.00004 -0.00003 0.00001 1.07790 D27 -3.11560 0.00004 0.00004 -0.00002 0.00001 -3.11558 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.814755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,14) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,11) 1.096 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.496 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1187 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.237 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6687 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6264 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5022 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3617 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.3351 -DE/DX = 0.0002 ! ! A9 A(1,2,14) 109.6463 -DE/DX = -0.0002 ! ! A10 A(3,2,13) 109.035 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2078 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.989 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3458 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.215 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.042 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6423 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 109.3409 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 105.99 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4988 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.119 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2313 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6704 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6275 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.502 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.7753 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) -58.3497 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 57.4498 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.1054 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 61.7696 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 177.5691 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.6293 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -178.4958 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.6962 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 176.3999 -DE/DX = 0.0004 ! ! D11 D(1,2,3,11) -61.0422 -DE/DX = 0.0002 ! ! D12 D(1,2,3,12) 54.3558 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) 54.3576 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) 176.9155 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -67.6866 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -61.0314 -DE/DX = 0.0002 ! ! D17 D(14,2,3,11) 61.5266 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 176.9245 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.7577 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -60.1187 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 59.6121 -DE/DX = -0.0001 ! ! D22 D(11,3,4,5) 57.4368 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 177.5604 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -62.7087 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.3649 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 61.7587 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -178.5105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896260 RMS(Int)= 0.00637255 Iteration 2 RMS(Cart)= 0.00006574 RMS(Int)= 0.00637245 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637245 Iteration 1 RMS(Cart)= 0.00589904 RMS(Int)= 0.00419480 Iteration 2 RMS(Cart)= 0.00388319 RMS(Int)= 0.00464270 Iteration 3 RMS(Cart)= 0.00255630 RMS(Int)= 0.00533677 Iteration 4 RMS(Cart)= 0.00168284 RMS(Int)= 0.00590875 Iteration 5 RMS(Cart)= 0.00110785 RMS(Int)= 0.00632132 Iteration 6 RMS(Cart)= 0.00072933 RMS(Int)= 0.00660549 Iteration 7 RMS(Cart)= 0.00048014 RMS(Int)= 0.00679729 Iteration 8 RMS(Cart)= 0.00031609 RMS(Int)= 0.00692543 Iteration 9 RMS(Cart)= 0.00020809 RMS(Int)= 0.00701055 Iteration 10 RMS(Cart)= 0.00013699 RMS(Int)= 0.00706691 Iteration 11 RMS(Cart)= 0.00009019 RMS(Int)= 0.00710414 Iteration 12 RMS(Cart)= 0.00005937 RMS(Int)= 0.00712871 Iteration 13 RMS(Cart)= 0.00003909 RMS(Int)= 0.00714491 Iteration 14 RMS(Cart)= 0.00002573 RMS(Int)= 0.00715559 Iteration 15 RMS(Cart)= 0.00001694 RMS(Int)= 0.00716262 Iteration 16 RMS(Cart)= 0.00001115 RMS(Int)= 0.00716725 Iteration 17 RMS(Cart)= 0.00000734 RMS(Int)= 0.00717030 Iteration 18 RMS(Cart)= 0.00000483 RMS(Int)= 0.00717231 Iteration 19 RMS(Cart)= 0.00000318 RMS(Int)= 0.00717363 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00717450 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717508 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676696 -0.656027 0.360563 2 6 0 0.390827 0.337280 0.821573 3 6 0 1.652426 -0.337419 1.366344 4 6 0 2.719816 0.656080 1.827289 5 1 0 3.599238 0.143448 2.224386 6 1 0 3.050741 1.290752 1.000376 7 1 0 2.336391 1.313117 2.613259 8 1 0 -1.568637 -0.143205 -0.007296 9 1 0 -0.301785 -1.290686 -0.447378 10 1 0 -0.986083 -1.313107 1.178477 11 1 0 1.383898 -0.971466 2.219005 12 1 0 2.053894 -1.012985 0.602132 13 1 0 0.671872 1.012877 0.005373 14 1 0 -0.045607 0.971342 1.601731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529312 0.000000 3 C 2.556935 1.530890 0.000000 4 C 3.925456 2.556812 1.529324 0.000000 5 H 4.732505 3.507043 2.181180 1.092639 0.000000 6 H 4.253598 2.831293 2.177191 1.093667 1.765037 7 H 4.246277 2.819152 2.178733 1.093829 1.764690 8 H 1.092641 2.181144 3.507114 4.732376 5.636444 9 H 1.093672 2.177205 2.831474 4.253713 4.940955 10 H 1.093827 2.178770 2.819395 4.246450 4.923479 11 H 2.792733 2.156808 1.095972 2.141734 2.480079 12 H 2.764399 2.153407 1.096169 2.174911 2.521335 13 H 2.174864 1.096175 2.153376 2.764192 3.774837 14 H 2.141752 1.095973 2.156752 2.792460 3.789196 6 7 8 9 10 6 H 0.000000 7 H 1.764139 0.000000 8 H 4.940676 4.923152 0.000000 9 H 4.472051 4.807002 1.765020 0.000000 10 H 4.807052 4.471520 1.764680 1.764135 0.000000 11 H 3.062851 2.506392 3.789445 3.170651 2.610790 12 H 2.541556 3.087910 3.775003 2.593803 3.108651 13 H 2.593504 3.108351 2.521223 2.541533 3.087910 14 H 3.170334 2.610348 2.480081 3.062882 2.506461 11 12 13 14 11 H 0.000000 12 H 1.750685 0.000000 13 H 3.056921 2.523930 0.000000 14 H 2.489783 3.056904 1.750674 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5447817 3.6099504 3.3915059 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4228676467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.67D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003551 0.000013 -0.008208 Rot= 1.000000 0.000002 0.000003 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508857562 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987202 -0.000012952 -0.002352092 2 6 -0.001305808 -0.000093604 0.003078932 3 6 -0.001345814 0.000099561 0.003064227 4 6 0.001033423 0.000004858 -0.002335182 5 1 0.000032740 0.000002204 -0.000088571 6 1 0.000343440 0.000329156 0.000132556 7 1 -0.000316863 -0.000344620 -0.000186645 8 1 0.000041825 -0.000002372 -0.000083506 9 1 -0.000331316 -0.000329219 -0.000156702 10 1 0.000357451 0.000346791 0.000106491 11 1 -0.001322765 -0.001162787 -0.000875377 12 1 0.001551858 0.001104258 0.000274500 13 1 -0.001265969 -0.001105323 -0.000940546 14 1 0.001540599 0.001164049 0.000361915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078932 RMS 0.001108298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030941 RMS 0.000698485 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00273 0.01372 0.03954 0.03994 Eigenvalues --- 0.04580 0.04605 0.04713 0.05501 0.05577 Eigenvalues --- 0.07155 0.08204 0.08952 0.12285 0.12740 Eigenvalues --- 0.13264 0.14014 0.14649 0.14945 0.17046 Eigenvalues --- 0.21294 0.22749 0.27025 0.29481 0.30207 Eigenvalues --- 0.32514 0.33412 0.33656 0.33838 0.34114 Eigenvalues --- 0.34221 0.34401 0.34514 0.35045 0.35258 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60768711D-04 EMin= 2.43340509D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01495959 RMS(Int)= 0.00018106 Iteration 2 RMS(Cart)= 0.00017157 RMS(Int)= 0.00005172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005172 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88998 0.00001 0.00000 0.00005 0.00005 2.89003 R2 2.06479 -0.00001 0.00000 -0.00004 -0.00004 2.06475 R3 2.06674 0.00019 0.00000 0.00024 0.00024 2.06698 R4 2.06703 -0.00023 0.00000 -0.00030 -0.00030 2.06674 R5 2.89296 -0.00004 0.00000 -0.00037 -0.00037 2.89260 R6 2.07147 -0.00031 0.00000 -0.00043 -0.00043 2.07104 R7 2.07109 0.00032 0.00000 0.00043 0.00043 2.07152 R8 2.89000 0.00001 0.00000 -0.00004 -0.00004 2.88997 R9 2.07109 0.00032 0.00000 0.00007 0.00007 2.07116 R10 2.07146 -0.00030 0.00000 -0.00011 -0.00011 2.07135 R11 2.06479 -0.00001 0.00000 -0.00004 -0.00004 2.06475 R12 2.06673 0.00019 0.00000 0.00017 0.00017 2.06690 R13 2.06704 -0.00023 0.00000 -0.00035 -0.00035 2.06669 A1 1.94601 -0.00000 0.00000 0.00018 0.00018 1.94619 A2 1.93940 0.00078 0.00000 0.00129 0.00129 1.94070 A3 1.94143 -0.00078 0.00000 -0.00128 -0.00128 1.94015 A4 1.87914 -0.00029 0.00000 -0.00079 -0.00079 1.87835 A5 1.87842 0.00029 0.00000 0.00061 0.00061 1.87903 A6 1.87629 -0.00000 0.00000 -0.00003 -0.00003 1.87626 A7 1.97825 0.00001 0.00000 -0.00043 -0.00052 1.97772 A8 1.93352 -0.00182 0.00000 -0.02142 -0.02139 1.91213 A9 1.88849 0.00182 0.00000 0.02140 0.02143 1.90992 A10 1.90213 0.00106 0.00000 0.00243 0.00231 1.90444 A11 1.90692 -0.00105 0.00000 -0.00162 -0.00173 1.90520 A12 1.84997 -0.00002 0.00000 -0.00003 0.00009 1.85006 A13 1.97809 0.00003 0.00000 0.00094 0.00084 1.97893 A14 1.90700 -0.00106 0.00000 -0.00289 -0.00301 1.90399 A15 1.90218 0.00105 0.00000 0.00176 0.00166 1.90384 A16 1.88846 0.00182 0.00000 0.02227 0.02230 1.91075 A17 1.93358 -0.00183 0.00000 -0.02193 -0.02189 1.91168 A18 1.84999 -0.00002 0.00000 0.00008 0.00021 1.85020 A19 1.94604 -0.00000 0.00000 0.00011 0.00011 1.94615 A20 1.93938 0.00078 0.00000 0.00071 0.00071 1.94008 A21 1.94136 -0.00078 0.00000 -0.00093 -0.00093 1.94043 A22 1.87918 -0.00029 0.00000 -0.00066 -0.00066 1.87851 A23 1.87843 0.00029 0.00000 0.00045 0.00045 1.87889 A24 1.87630 -0.00000 0.00000 0.00034 0.00034 1.87663 D1 3.12598 -0.00011 0.00000 0.01293 0.01293 3.13891 D2 -1.01268 -0.00010 0.00000 -0.00046 -0.00038 -1.01306 D3 1.00822 -0.00007 0.00000 0.00017 0.00010 1.00833 D4 -1.06074 0.00006 0.00000 0.01293 0.01292 -1.04781 D5 1.08379 0.00007 0.00000 -0.00046 -0.00039 1.08340 D6 3.10469 0.00010 0.00000 0.00017 0.00010 3.10479 D7 1.02905 0.00006 0.00000 0.01290 0.01290 1.04195 D8 -3.10961 0.00007 0.00000 -0.00049 -0.00041 -3.11002 D9 -1.08871 0.00010 0.00000 0.00014 0.00008 -1.08863 D10 3.14159 -0.00203 0.00000 0.00000 0.00000 3.14159 D11 -1.03432 -0.00044 0.00000 0.02697 0.02695 -1.00737 D12 0.97982 -0.00047 0.00000 0.02645 0.02646 1.00628 D13 0.97982 -0.00047 0.00000 0.02626 0.02627 1.00610 D14 3.08710 0.00112 0.00000 0.05322 0.05322 3.14032 D15 -1.18194 0.00109 0.00000 0.05271 0.05273 -1.12921 D16 -1.03422 -0.00045 0.00000 0.02585 0.02584 -1.00839 D17 1.07305 0.00114 0.00000 0.05281 0.05279 1.12584 D18 3.08720 0.00112 0.00000 0.05229 0.05230 3.13949 D19 3.12592 -0.00011 0.00000 0.01488 0.01488 3.14080 D20 -1.06074 0.00006 0.00000 0.01459 0.01459 -1.04615 D21 1.02899 0.00006 0.00000 0.01486 0.01487 1.04386 D22 1.00819 -0.00007 0.00000 0.00222 0.00214 1.01034 D23 3.10472 0.00010 0.00000 0.00193 0.00186 3.10657 D24 -1.08873 0.00010 0.00000 0.00221 0.00213 -1.08660 D25 -1.01275 -0.00010 0.00000 0.00124 0.00131 -1.01144 D26 1.08377 0.00007 0.00000 0.00095 0.00102 1.08479 D27 -3.10968 0.00007 0.00000 0.00122 0.00129 -3.10839 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.039474 0.001800 NO RMS Displacement 0.014960 0.001200 NO Predicted change in Energy=-1.834364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677850 -0.656305 0.364181 2 6 0 0.389175 0.337755 0.824816 3 6 0 1.650487 -0.336708 1.369996 4 6 0 2.718589 0.655926 1.831092 5 1 0 3.603630 0.142604 2.214527 6 1 0 3.040071 1.300558 1.008045 7 1 0 2.339432 1.302802 2.627239 8 1 0 -1.564873 -0.144184 -0.016258 9 1 0 -0.299462 -1.300717 -0.434538 10 1 0 -0.995571 -1.303703 1.186400 11 1 0 1.374766 -0.990938 2.204979 12 1 0 2.068623 -0.992394 0.597534 13 1 0 0.664578 0.993075 -0.009336 14 1 0 -0.031302 0.992231 1.597157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529340 0.000000 3 C 2.556357 1.530696 0.000000 4 C 3.925504 2.557341 1.529305 0.000000 5 H 4.732135 3.507435 2.181224 1.092620 0.000000 6 H 4.250507 2.826271 2.177749 1.093758 1.764669 7 H 4.250120 2.825517 2.177912 1.093645 1.764819 8 H 1.092617 2.181278 3.506752 4.732962 5.636672 9 H 1.093799 2.178252 2.826297 4.250902 4.933036 10 H 1.093670 2.177762 2.823191 4.248618 4.929654 11 H 2.777364 2.154453 1.096009 2.158197 2.500569 12 H 2.776783 2.154413 1.096110 2.158953 2.501826 13 H 2.159186 1.095947 2.154738 2.778454 3.782445 14 H 2.157759 1.096199 2.155481 2.780239 3.783615 6 7 8 9 10 6 H 0.000000 7 H 1.764282 0.000000 8 H 4.933760 4.932083 0.000000 9 H 4.472153 4.807967 1.764594 0.000000 10 H 4.806286 4.471255 1.764929 1.764091 0.000000 11 H 3.075199 2.523911 3.780525 3.141028 2.598811 12 H 2.523858 3.075868 3.781335 2.601550 3.135754 13 H 2.602417 3.138884 2.502770 2.524213 3.075884 14 H 3.142523 2.603441 2.499277 3.075273 2.523855 11 12 13 14 11 H 0.000000 12 H 1.750805 0.000000 13 H 3.056774 2.506336 0.000000 14 H 2.505881 3.057396 1.750734 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5480676 3.6098884 3.3916156 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4250546584 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.67D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001549 0.000104 0.003876 Rot= 1.000000 0.000027 0.000027 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.509043786 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065033 0.000009709 -0.000176285 2 6 -0.000137199 -0.000010433 0.000165623 3 6 -0.000028371 -0.000005067 0.000061966 4 6 0.000004718 -0.000023128 -0.000169373 5 1 -0.000010817 -0.000023053 0.000011982 6 1 -0.000013400 0.000028788 0.000043082 7 1 -0.000013532 0.000030468 0.000015201 8 1 -0.000012113 0.000018286 0.000021746 9 1 0.000015575 0.000012394 0.000052963 10 1 -0.000022205 0.000000841 0.000018821 11 1 0.000016756 -0.000066724 0.000017750 12 1 0.000065597 0.000015513 0.000054235 13 1 -0.000057676 0.000015731 -0.000100086 14 1 0.000127635 -0.000003325 -0.000017623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176285 RMS 0.000063324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112335 RMS 0.000041692 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 51 out of 101 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= -1.86D-04 DEPred=-1.83D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.3113D-01 3.9131D-01 Trust test= 1.02D+00 RLast= 1.30D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00273 0.01379 0.03954 0.03999 Eigenvalues --- 0.04581 0.04601 0.04699 0.05506 0.05574 Eigenvalues --- 0.07163 0.08205 0.08764 0.12286 0.12730 Eigenvalues --- 0.13233 0.14018 0.14679 0.14905 0.17045 Eigenvalues --- 0.21266 0.22759 0.27029 0.29477 0.30201 Eigenvalues --- 0.32540 0.33418 0.33659 0.33839 0.34114 Eigenvalues --- 0.34222 0.34402 0.34518 0.35045 0.35253 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.86826127D-07 EMin= 2.43075352D-03 Quartic linear search produced a step of 0.03343. Iteration 1 RMS(Cart)= 0.00134304 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89003 -0.00004 0.00000 -0.00015 -0.00015 2.88989 R2 2.06475 0.00001 -0.00000 0.00003 0.00003 2.06478 R3 2.06698 -0.00004 0.00001 -0.00013 -0.00012 2.06686 R4 2.06674 0.00002 -0.00001 0.00010 0.00009 2.06682 R5 2.89260 0.00005 -0.00001 0.00013 0.00012 2.89271 R6 2.07104 0.00007 -0.00001 0.00023 0.00021 2.07125 R7 2.07152 -0.00006 0.00001 -0.00020 -0.00018 2.07133 R8 2.88997 -0.00005 -0.00000 -0.00010 -0.00010 2.88987 R9 2.07116 0.00005 0.00000 0.00011 0.00011 2.07127 R10 2.07135 -0.00002 -0.00000 -0.00005 -0.00005 2.07129 R11 2.06475 0.00001 -0.00000 0.00003 0.00003 2.06478 R12 2.06690 -0.00002 0.00001 -0.00008 -0.00007 2.06683 R13 2.06669 0.00003 -0.00001 0.00013 0.00011 2.06680 A1 1.94619 -0.00002 0.00001 -0.00015 -0.00014 1.94604 A2 1.94070 -0.00002 0.00004 -0.00028 -0.00023 1.94046 A3 1.94015 0.00001 -0.00004 0.00027 0.00022 1.94037 A4 1.87835 0.00004 -0.00003 0.00038 0.00035 1.87870 A5 1.87903 -0.00001 0.00002 -0.00021 -0.00019 1.87884 A6 1.87626 0.00001 -0.00000 0.00000 0.00000 1.87626 A7 1.97772 0.00007 -0.00002 0.00047 0.00045 1.97817 A8 1.91213 -0.00011 -0.00072 -0.00035 -0.00106 1.91106 A9 1.90992 0.00008 0.00072 0.00028 0.00100 1.91092 A10 1.90444 0.00004 0.00008 0.00011 0.00018 1.90462 A11 1.90520 -0.00010 -0.00006 -0.00045 -0.00051 1.90469 A12 1.85006 0.00001 0.00000 -0.00011 -0.00010 1.84996 A13 1.97893 -0.00011 0.00003 -0.00042 -0.00039 1.97854 A14 1.90399 0.00005 -0.00010 0.00047 0.00036 1.90436 A15 1.90384 0.00009 0.00006 0.00052 0.00057 1.90441 A16 1.91075 0.00005 0.00075 -0.00039 0.00035 1.91111 A17 1.91168 -0.00003 -0.00073 0.00005 -0.00068 1.91100 A18 1.85020 -0.00003 0.00001 -0.00021 -0.00020 1.85000 A19 1.94615 -0.00004 0.00000 -0.00016 -0.00015 1.94600 A20 1.94008 0.00005 0.00002 0.00021 0.00024 1.94032 A21 1.94043 -0.00001 -0.00003 0.00007 0.00004 1.94046 A22 1.87851 0.00001 -0.00002 0.00027 0.00024 1.87876 A23 1.87889 0.00001 0.00002 -0.00010 -0.00009 1.87880 A24 1.87663 -0.00003 0.00001 -0.00030 -0.00029 1.87635 D1 3.13891 -0.00002 0.00043 0.00215 0.00258 3.14149 D2 -1.01306 0.00001 -0.00001 0.00236 0.00235 -1.01071 D3 1.00833 -0.00000 0.00000 0.00220 0.00220 1.01052 D4 -1.04781 -0.00000 0.00043 0.00234 0.00278 -1.04504 D5 1.08340 0.00002 -0.00001 0.00255 0.00254 1.08594 D6 3.10479 0.00002 0.00000 0.00239 0.00239 3.10718 D7 1.04195 -0.00000 0.00043 0.00234 0.00277 1.04472 D8 -3.11002 0.00002 -0.00001 0.00255 0.00254 -3.10748 D9 -1.08863 0.00001 0.00000 0.00239 0.00239 -1.08625 D10 3.14159 -0.00007 0.00000 0.00000 0.00000 3.14159 D11 -1.00737 -0.00005 0.00090 -0.00045 0.00046 -1.00692 D12 1.00628 -0.00002 0.00088 -0.00016 0.00073 1.00701 D13 1.00610 -0.00001 0.00088 0.00005 0.00093 1.00703 D14 3.14032 0.00001 0.00178 -0.00040 0.00138 -3.14148 D15 -1.12921 0.00004 0.00176 -0.00011 0.00166 -1.12755 D16 -1.00839 0.00001 0.00086 0.00036 0.00122 -1.00716 D17 1.12584 0.00003 0.00176 -0.00008 0.00168 1.12752 D18 3.13949 0.00006 0.00175 0.00020 0.00195 3.14145 D19 3.14080 -0.00001 0.00050 0.00039 0.00089 -3.14149 D20 -1.04615 0.00001 0.00049 0.00077 0.00126 -1.04489 D21 1.04386 0.00001 0.00050 0.00058 0.00108 1.04494 D22 1.01034 -0.00003 0.00007 0.00036 0.00043 1.01077 D23 3.10657 -0.00000 0.00006 0.00074 0.00080 3.10737 D24 -1.08660 -0.00001 0.00007 0.00055 0.00062 -1.08599 D25 -1.01144 0.00000 0.00004 0.00081 0.00086 -1.01058 D26 1.08479 0.00003 0.00003 0.00119 0.00123 1.08602 D27 -3.10839 0.00002 0.00004 0.00100 0.00104 -3.10734 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004735 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-4.887445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678124 -0.656147 0.364234 2 6 0 0.389174 0.337381 0.825129 3 6 0 1.650726 -0.337061 1.369953 4 6 0 2.718350 0.656034 1.830986 5 1 0 3.604016 0.142969 2.213367 6 1 0 3.038607 1.301874 1.008461 7 1 0 2.339343 1.301951 2.628066 8 1 0 -1.563981 -0.143480 -0.018227 9 1 0 -0.298923 -1.302003 -0.432846 10 1 0 -0.998076 -1.302117 1.186772 11 1 0 1.375543 -0.992059 2.204590 12 1 0 2.069715 -0.992043 0.597398 13 1 0 0.664060 0.992361 -0.009607 14 1 0 -0.030136 0.992341 1.597556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529264 0.000000 3 C 2.556723 1.530757 0.000000 4 C 3.925458 2.557020 1.529252 0.000000 5 H 4.732293 3.507165 2.181081 1.092637 0.000000 6 H 4.250055 2.825483 2.177843 1.093719 1.764808 7 H 4.250199 2.825622 2.177935 1.093705 1.764826 8 H 1.092632 2.181121 3.506973 4.732565 5.636511 9 H 1.093737 2.177971 2.825301 4.250033 4.931867 10 H 1.093716 2.177889 2.825074 4.249846 4.931675 11 H 2.778002 2.154819 1.096069 2.158454 2.500891 12 H 2.778095 2.154866 1.096081 2.158385 2.500737 13 H 2.158424 1.096059 2.155008 2.778670 3.782383 14 H 2.158352 1.096101 2.155089 2.778807 3.782554 6 7 8 9 10 6 H 0.000000 7 H 1.764112 0.000000 8 H 4.932237 4.932350 0.000000 9 H 4.471761 4.807307 1.764782 0.000000 10 H 4.807014 4.471786 1.764854 1.764080 0.000000 11 H 3.075490 2.524030 3.781772 3.139421 2.601184 12 H 2.523842 3.075504 3.781904 2.601523 3.139244 13 H 2.602064 3.140022 2.500875 2.523999 3.075491 14 H 3.140069 2.602353 2.500705 3.075515 2.523923 11 12 13 14 11 H 0.000000 12 H 1.750698 0.000000 13 H 3.057253 2.506427 0.000000 14 H 2.506444 3.057363 1.750680 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5472325 3.6099305 3.3916080 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4249956540 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.67D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000169 -0.000073 0.000147 Rot= 1.000000 -0.000021 -0.000022 -0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.509044323 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002225 -0.000010099 -0.000018352 2 6 -0.000021864 -0.000002885 0.000009900 3 6 -0.000005694 0.000000768 -0.000001796 4 6 -0.000001564 0.000001449 -0.000017614 5 1 -0.000004514 0.000000135 0.000000969 6 1 -0.000001918 0.000006436 0.000005377 7 1 -0.000003973 0.000007096 0.000001384 8 1 -0.000001394 0.000001998 0.000006583 9 1 0.000004535 0.000004906 0.000011460 10 1 -0.000001615 0.000001798 -0.000000048 11 1 0.000013586 -0.000008004 0.000008777 12 1 0.000000920 -0.000006948 0.000005107 13 1 0.000004840 0.000007024 -0.000010387 14 1 0.000020879 -0.000003674 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021864 RMS 0.000008174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035050 RMS 0.000008157 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 51 out of 101 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= -5.37D-07 DEPred=-4.89D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.15D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00272 0.01407 0.03942 0.03990 Eigenvalues --- 0.04570 0.04600 0.04657 0.05505 0.05565 Eigenvalues --- 0.07173 0.07975 0.08917 0.12289 0.12603 Eigenvalues --- 0.13236 0.14008 0.14456 0.14955 0.17014 Eigenvalues --- 0.20449 0.22479 0.27087 0.29437 0.30139 Eigenvalues --- 0.32454 0.33404 0.33658 0.33818 0.34111 Eigenvalues --- 0.34219 0.34325 0.34474 0.34969 0.35139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.99603604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06275 -0.06275 Iteration 1 RMS(Cart)= 0.00018780 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88989 -0.00000 -0.00001 -0.00001 -0.00002 2.88987 R2 2.06478 0.00000 0.00000 -0.00000 0.00000 2.06478 R3 2.06686 -0.00001 -0.00001 -0.00002 -0.00003 2.06683 R4 2.06682 -0.00000 0.00001 -0.00001 -0.00000 2.06682 R5 2.89271 0.00000 0.00001 -0.00000 0.00001 2.89272 R6 2.07125 0.00001 0.00001 0.00003 0.00004 2.07129 R7 2.07133 -0.00001 -0.00001 -0.00002 -0.00003 2.07130 R8 2.88987 -0.00000 -0.00001 0.00001 0.00000 2.88987 R9 2.07127 0.00001 0.00001 0.00002 0.00002 2.07129 R10 2.07129 0.00000 -0.00000 0.00000 0.00000 2.07129 R11 2.06478 -0.00000 0.00000 -0.00001 -0.00000 2.06478 R12 2.06683 -0.00000 -0.00000 -0.00001 -0.00001 2.06682 R13 2.06680 0.00001 0.00001 0.00002 0.00002 2.06683 A1 1.94604 -0.00000 -0.00001 -0.00003 -0.00003 1.94601 A2 1.94046 -0.00001 -0.00001 -0.00005 -0.00006 1.94040 A3 1.94037 0.00000 0.00001 0.00001 0.00003 1.94040 A4 1.87870 0.00001 0.00002 0.00006 0.00008 1.87879 A5 1.87884 -0.00000 -0.00001 -0.00002 -0.00003 1.87881 A6 1.87626 0.00000 0.00000 0.00002 0.00002 1.87628 A7 1.97817 0.00002 0.00003 0.00010 0.00013 1.97830 A8 1.91106 -0.00001 -0.00007 0.00002 -0.00004 1.91102 A9 1.91092 0.00001 0.00006 0.00008 0.00014 1.91106 A10 1.90462 -0.00001 0.00001 -0.00007 -0.00006 1.90456 A11 1.90469 -0.00002 -0.00003 -0.00012 -0.00015 1.90454 A12 1.84996 0.00000 -0.00001 -0.00002 -0.00002 1.84994 A13 1.97854 -0.00004 -0.00002 -0.00015 -0.00017 1.97837 A14 1.90436 0.00002 0.00002 0.00011 0.00014 1.90449 A15 1.90441 0.00001 0.00004 0.00007 0.00010 1.90451 A16 1.91111 0.00000 0.00002 -0.00007 -0.00005 1.91106 A17 1.91100 0.00001 -0.00004 0.00009 0.00005 1.91105 A18 1.85000 -0.00001 -0.00001 -0.00004 -0.00006 1.84994 A19 1.94600 -0.00000 -0.00001 0.00001 0.00000 1.94600 A20 1.94032 0.00001 0.00001 0.00006 0.00007 1.94039 A21 1.94046 -0.00000 0.00000 -0.00006 -0.00005 1.94041 A22 1.87876 0.00000 0.00002 0.00003 0.00005 1.87881 A23 1.87880 0.00000 -0.00001 -0.00001 -0.00001 1.87879 A24 1.87635 -0.00001 -0.00002 -0.00004 -0.00006 1.87629 D1 3.14149 -0.00000 0.00016 0.00001 0.00017 -3.14153 D2 -1.01071 -0.00000 0.00015 -0.00000 0.00014 -1.01057 D3 1.01052 0.00000 0.00014 0.00003 0.00017 1.01069 D4 -1.04504 -0.00000 0.00017 0.00004 0.00021 -1.04483 D5 1.08594 0.00000 0.00016 0.00003 0.00019 1.08613 D6 3.10718 0.00000 0.00015 0.00006 0.00021 3.10740 D7 1.04472 -0.00000 0.00017 0.00004 0.00021 1.04493 D8 -3.10748 -0.00000 0.00016 0.00003 0.00019 -3.10730 D9 -1.08625 0.00000 0.00015 0.00006 0.00021 -1.08603 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00692 -0.00001 0.00003 -0.00011 -0.00008 -1.00700 D12 1.00701 -0.00000 0.00005 -0.00006 -0.00002 1.00700 D13 1.00703 -0.00000 0.00006 -0.00004 0.00001 1.00704 D14 -3.14148 -0.00001 0.00009 -0.00015 -0.00007 -3.14155 D15 -1.12755 -0.00000 0.00010 -0.00011 -0.00000 -1.12755 D16 -1.00716 0.00001 0.00008 0.00008 0.00016 -1.00700 D17 1.12752 0.00000 0.00011 -0.00003 0.00008 1.12760 D18 3.14145 0.00001 0.00012 0.00002 0.00014 3.14159 D19 -3.14149 -0.00000 0.00006 -0.00014 -0.00008 -3.14158 D20 -1.04489 0.00000 0.00008 -0.00005 0.00003 -1.04486 D21 1.04494 0.00000 0.00007 -0.00010 -0.00003 1.04490 D22 1.01077 -0.00001 0.00003 -0.00013 -0.00011 1.01066 D23 3.10737 -0.00000 0.00005 -0.00004 0.00001 3.10738 D24 -1.08599 -0.00000 0.00004 -0.00009 -0.00006 -1.08604 D25 -1.01058 -0.00000 0.00005 -0.00009 -0.00004 -1.01062 D26 1.08602 0.00000 0.00008 0.00000 0.00008 1.08610 D27 -3.10734 0.00000 0.00007 -0.00005 0.00001 -3.10733 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.426168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0961 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0961 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5001 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1804 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1752 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6417 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6494 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.341 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.4959 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.4878 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1268 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1307 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9951 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3619 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1115 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.1144 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4984 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.4923 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.9973 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4975 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1721 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1803 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6449 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6475 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5067 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -180.0059 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -57.9097 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 57.8988 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.8761 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 62.2201 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 178.0285 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.8581 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -178.0458 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.2373 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.6921 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.6976 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.6983 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -179.9936 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.604 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.706 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.602 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 179.9917 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.9943 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.8679 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.8704 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.9129 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 178.0393 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -62.2224 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.9022 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.2242 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -178.0376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896109 RMS(Int)= 0.00637258 Iteration 2 RMS(Cart)= 0.00006576 RMS(Int)= 0.00637249 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637249 Iteration 1 RMS(Cart)= 0.00589932 RMS(Int)= 0.00419494 Iteration 2 RMS(Cart)= 0.00388398 RMS(Int)= 0.00464285 Iteration 3 RMS(Cart)= 0.00255710 RMS(Int)= 0.00533696 Iteration 4 RMS(Cart)= 0.00168353 RMS(Int)= 0.00590899 Iteration 5 RMS(Cart)= 0.00110838 RMS(Int)= 0.00632161 Iteration 6 RMS(Cart)= 0.00072973 RMS(Int)= 0.00660583 Iteration 7 RMS(Cart)= 0.00048043 RMS(Int)= 0.00679767 Iteration 8 RMS(Cart)= 0.00031630 RMS(Int)= 0.00692584 Iteration 9 RMS(Cart)= 0.00020824 RMS(Int)= 0.00701099 Iteration 10 RMS(Cart)= 0.00013710 RMS(Int)= 0.00706736 Iteration 11 RMS(Cart)= 0.00009026 RMS(Int)= 0.00710461 Iteration 12 RMS(Cart)= 0.00005942 RMS(Int)= 0.00712919 Iteration 13 RMS(Cart)= 0.00003912 RMS(Int)= 0.00714540 Iteration 14 RMS(Cart)= 0.00002576 RMS(Int)= 0.00715608 Iteration 15 RMS(Cart)= 0.00001696 RMS(Int)= 0.00716312 Iteration 16 RMS(Cart)= 0.00001116 RMS(Int)= 0.00716775 Iteration 17 RMS(Cart)= 0.00000735 RMS(Int)= 0.00717081 Iteration 18 RMS(Cart)= 0.00000484 RMS(Int)= 0.00717281 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00717414 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00717501 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717558 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683273 -0.655858 0.377280 2 6 0 0.401139 0.337232 0.797540 3 6 0 1.662739 -0.337172 1.342311 4 6 0 2.712242 0.655835 1.843578 5 1 0 3.593695 0.142930 2.235787 6 1 0 3.044698 1.318769 1.039668 7 1 0 2.311059 1.284486 2.643664 8 1 0 -1.573179 -0.143029 0.004547 9 1 0 -0.325996 -1.318782 -0.415928 10 1 0 -0.990548 -1.284525 1.217902 11 1 0 1.388634 -0.992073 2.177396 12 1 0 2.080878 -0.992159 0.569300 13 1 0 0.677045 0.992241 -0.036866 14 1 0 -0.018839 0.992103 1.569655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529312 0.000000 3 C 2.556681 1.530761 0.000000 4 C 3.924295 2.556736 1.529310 0.000000 5 H 4.731233 3.506953 2.181144 1.092639 0.000000 6 H 4.270325 2.830273 2.177968 1.093746 1.764850 7 H 4.226991 2.820152 2.177984 1.093750 1.764843 8 H 1.092638 2.181151 3.506918 4.731285 5.635317 9 H 1.093752 2.177983 2.830200 4.270289 4.952997 10 H 1.093748 2.177979 2.820086 4.226952 4.908055 11 H 2.765187 2.155505 1.096082 2.139854 2.480713 12 H 2.791147 2.154274 1.096082 2.176761 2.520758 13 H 2.176743 1.096082 2.154313 2.791284 3.793828 14 H 2.139861 1.096084 2.155542 2.765305 3.770309 6 7 8 9 10 6 H 0.000000 7 H 1.764145 0.000000 8 H 4.953092 4.908161 0.000000 9 H 4.520732 4.805431 1.764840 0.000000 10 H 4.805426 4.419641 1.764852 1.764143 0.000000 11 H 3.062183 2.500200 3.770211 3.126024 2.581989 12 H 2.547662 3.088541 3.793693 2.621145 3.152748 13 H 2.621322 3.152880 2.520726 2.547667 3.088523 14 H 3.126157 2.582132 2.480738 3.062201 2.500197 11 12 13 14 11 H 0.000000 12 H 1.750764 0.000000 13 H 3.057257 2.505201 0.000000 14 H 2.507446 3.057257 1.750761 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5164778 3.6110261 3.3932885 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4294955091 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003523 -0.000023 -0.008213 Rot= 1.000000 -0.000002 -0.000003 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508816268 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111338 -0.000095261 -0.002838260 2 6 -0.001480130 0.000009488 0.003545857 3 6 -0.001571133 -0.000003991 0.003508176 4 6 0.001297336 0.000085247 -0.002759993 5 1 0.000038451 0.000004347 -0.000085972 6 1 0.000337681 0.000330471 0.000148317 7 1 -0.000310632 -0.000343806 -0.000202595 8 1 0.000034944 -0.000003768 -0.000085201 9 1 -0.000335828 -0.000326805 -0.000139715 10 1 0.000363306 0.000347152 0.000088793 11 1 -0.001282288 -0.001162768 -0.000924698 12 1 0.001538662 0.001103618 0.000335723 13 1 -0.001298542 -0.001105944 -0.000890613 14 1 0.001556834 0.001162019 0.000300181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545857 RMS 0.001237139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002481782 RMS 0.000762030 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00272 0.01406 0.03944 0.03985 Eigenvalues --- 0.04569 0.04607 0.04669 0.05504 0.05565 Eigenvalues --- 0.07169 0.07980 0.08921 0.12289 0.12613 Eigenvalues --- 0.13273 0.14011 0.14432 0.14959 0.17015 Eigenvalues --- 0.20494 0.22446 0.27084 0.29442 0.30144 Eigenvalues --- 0.32454 0.33403 0.33656 0.33817 0.34111 Eigenvalues --- 0.34218 0.34325 0.34474 0.34973 0.35137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.54281665D-04 EMin= 2.43899562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01461366 RMS(Int)= 0.00017250 Iteration 2 RMS(Cart)= 0.00016319 RMS(Int)= 0.00004961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004961 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88998 0.00003 0.00000 -0.00006 -0.00006 2.88992 R2 2.06479 -0.00000 0.00000 -0.00003 -0.00003 2.06475 R3 2.06689 0.00019 0.00000 -0.00013 -0.00013 2.06676 R4 2.06688 -0.00023 0.00000 -0.00035 -0.00035 2.06653 R5 2.89272 0.00004 0.00000 -0.00007 -0.00007 2.89265 R6 2.07129 -0.00031 0.00000 0.00006 0.00006 2.07135 R7 2.07130 0.00031 0.00000 0.00003 0.00003 2.07133 R8 2.88998 0.00003 0.00000 0.00010 0.00010 2.89007 R9 2.07129 0.00031 0.00000 0.00036 0.00036 2.07165 R10 2.07129 -0.00031 0.00000 -0.00011 -0.00011 2.07118 R11 2.06479 -0.00000 0.00000 -0.00010 -0.00010 2.06469 R12 2.06688 0.00019 0.00000 0.00007 0.00007 2.06694 R13 2.06689 -0.00023 0.00000 -0.00009 -0.00009 2.06679 A1 1.94602 0.00000 0.00000 -0.00033 -0.00033 1.94569 A2 1.94041 0.00078 0.00000 0.00060 0.00060 1.94100 A3 1.94040 -0.00078 0.00000 -0.00097 -0.00097 1.93943 A4 1.87876 -0.00029 0.00000 0.00023 0.00023 1.87899 A5 1.87879 0.00029 0.00000 0.00030 0.00030 1.87908 A6 1.87630 -0.00000 0.00000 0.00023 0.00023 1.87653 A7 1.97807 0.00006 0.00000 0.00146 0.00136 1.97943 A8 1.93623 -0.00202 0.00000 -0.02132 -0.02128 1.91495 A9 1.88584 0.00199 0.00000 0.02250 0.02253 1.90838 A10 1.90365 0.00106 0.00000 0.00172 0.00162 1.90527 A11 1.90532 -0.00107 0.00000 -0.00359 -0.00372 1.90160 A12 1.85008 -0.00003 0.00000 -0.00054 -0.00041 1.84966 A13 1.97814 0.00007 0.00000 -0.00105 -0.00114 1.97700 A14 1.90527 -0.00107 0.00000 -0.00133 -0.00142 1.90385 A15 1.90360 0.00106 0.00000 0.00320 0.00308 1.90668 A16 1.88584 0.00198 0.00000 0.02102 0.02105 1.90689 A17 1.93625 -0.00203 0.00000 -0.02067 -0.02064 1.91562 A18 1.85009 -0.00003 0.00000 -0.00078 -0.00066 1.84943 A19 1.94601 -0.00000 0.00000 0.00015 0.00015 1.94616 A20 1.94039 0.00079 0.00000 0.00166 0.00166 1.94206 A21 1.94041 -0.00078 0.00000 -0.00172 -0.00172 1.93869 A22 1.87879 -0.00029 0.00000 -0.00008 -0.00008 1.87870 A23 1.87877 0.00029 0.00000 0.00033 0.00033 1.87910 A24 1.87631 -0.00000 0.00000 -0.00035 -0.00034 1.87596 D1 3.13009 -0.00003 0.00000 0.01331 0.01332 -3.13978 D2 -1.00464 -0.00013 0.00000 0.00035 0.00042 -1.00422 D3 1.01634 -0.00011 0.00000 0.00115 0.00107 1.01741 D4 -1.05641 0.00014 0.00000 0.01378 0.01379 -1.04262 D5 1.09204 0.00004 0.00000 0.00082 0.00089 1.09293 D6 3.11302 0.00005 0.00000 0.00162 0.00154 3.11456 D7 1.03337 0.00014 0.00000 0.01382 0.01383 1.04721 D8 -3.10135 0.00003 0.00000 0.00086 0.00093 -3.10042 D9 -1.08038 0.00005 0.00000 0.00166 0.00158 -1.07879 D10 -3.07876 -0.00248 0.00000 0.00000 0.00000 -3.07876 D11 -0.97601 -0.00066 0.00000 0.02510 0.02510 -0.95092 D12 1.03807 -0.00070 0.00000 0.02520 0.02522 1.06329 D13 1.03812 -0.00070 0.00000 0.02538 0.02539 1.06351 D14 3.14087 0.00112 0.00000 0.05048 0.05049 -3.09183 D15 -1.12823 0.00109 0.00000 0.05058 0.05061 -1.07762 D16 -0.97602 -0.00066 0.00000 0.02705 0.02703 -0.94899 D17 1.12673 0.00116 0.00000 0.05215 0.05213 1.17886 D18 3.14082 0.00112 0.00000 0.05225 0.05225 -3.09011 D19 3.13004 -0.00003 0.00000 0.01240 0.01239 -3.14076 D20 -1.05645 0.00014 0.00000 0.01353 0.01352 -1.04293 D21 1.03335 0.00014 0.00000 0.01305 0.01304 1.04639 D22 1.01631 -0.00012 0.00000 0.00004 -0.00003 1.01628 D23 3.11301 0.00005 0.00000 0.00116 0.00110 3.11411 D24 -1.08038 0.00005 0.00000 0.00069 0.00062 -1.07976 D25 -1.00469 -0.00013 0.00000 0.00003 0.00010 -1.00459 D26 1.09201 0.00004 0.00000 0.00115 0.00123 1.09323 D27 -3.10138 0.00004 0.00000 0.00068 0.00075 -3.10063 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.038913 0.001800 NO RMS Displacement 0.014614 0.001200 NO Predicted change in Energy=-1.799465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685476 -0.655452 0.380415 2 6 0 0.400095 0.336094 0.801214 3 6 0 1.661826 -0.338231 1.345667 4 6 0 2.710275 0.656178 1.846515 5 1 0 3.597585 0.144889 2.227316 6 1 0 3.032994 1.328987 1.046806 7 1 0 2.310988 1.274783 2.655266 8 1 0 -1.569512 -0.141370 -0.004319 9 1 0 -0.325132 -1.327580 -0.403507 10 1 0 -1.002551 -1.274272 1.224457 11 1 0 1.383178 -1.012579 2.163849 12 1 0 2.096805 -0.973928 0.565956 13 1 0 0.670498 0.971649 -0.049911 14 1 0 -0.001278 1.010832 1.566110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529280 0.000000 3 C 2.557767 1.530722 0.000000 4 C 3.924404 2.555786 1.529360 0.000000 5 H 4.732463 3.506319 2.181255 1.092587 0.000000 6 H 4.267212 2.824591 2.179228 1.093780 1.764783 7 H 4.228422 2.823147 2.176758 1.093700 1.764975 8 H 1.092621 2.180873 3.507530 4.730566 5.635694 9 H 1.093681 2.178329 2.826027 4.267504 4.947435 10 H 1.093563 2.177115 2.826619 4.230682 4.917418 11 H 2.754543 2.154564 1.096271 2.155606 2.499472 12 H 2.806589 2.156463 1.096023 2.161810 2.502840 13 H 2.161321 1.096113 2.155495 2.802971 3.799623 14 H 2.156502 1.096102 2.152785 2.748987 3.760169 6 7 8 9 10 6 H 0.000000 7 H 1.763910 0.000000 8 H 4.944682 4.912959 0.000000 9 H 4.520815 4.803906 1.764915 0.000000 10 H 4.805637 4.418647 1.764880 1.764087 0.000000 11 H 3.074510 2.516813 3.765414 3.099817 2.577333 12 H 2.532012 3.076978 3.802664 2.632624 3.182741 13 H 2.629043 3.178220 2.501707 2.530369 3.076893 14 H 3.094787 2.569534 2.500636 3.074483 2.518130 11 12 13 14 11 H 0.000000 12 H 1.750434 0.000000 13 H 3.057091 2.489763 0.000000 14 H 2.523530 3.056393 1.750527 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5163058 3.6109317 3.3931856 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4286706856 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.72D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001791 -0.000375 0.003723 Rot= 1.000000 -0.000004 -0.000021 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.509001422 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297734 0.000115284 -0.000473305 2 6 -0.000152044 0.000104730 0.000549155 3 6 -0.000190062 -0.000094011 0.000633845 4 6 0.000238670 -0.000035716 -0.000493421 5 1 0.000039409 -0.000001771 -0.000013350 6 1 0.000000532 -0.000025124 -0.000032431 7 1 0.000022013 -0.000031857 -0.000012150 8 1 -0.000000890 -0.000028129 -0.000043638 9 1 -0.000033510 -0.000061090 -0.000055176 10 1 0.000011780 -0.000021622 0.000038339 11 1 -0.000103229 0.000006817 -0.000086287 12 1 0.000101495 0.000123941 0.000013250 13 1 -0.000140117 -0.000105544 -0.000009509 14 1 -0.000091782 0.000054091 -0.000015323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633845 RMS 0.000189875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553851 RMS 0.000134551 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 52 out of 101 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= -1.85D-04 DEPred=-1.80D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 9.3113D-01 3.8118D-01 Trust test= 1.03D+00 RLast= 1.27D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00272 0.01376 0.03941 0.03991 Eigenvalues --- 0.04572 0.04602 0.04663 0.05511 0.05561 Eigenvalues --- 0.07188 0.08025 0.08785 0.12290 0.12609 Eigenvalues --- 0.13245 0.14005 0.14469 0.14902 0.17019 Eigenvalues --- 0.20457 0.22469 0.27095 0.29438 0.30138 Eigenvalues --- 0.32418 0.33404 0.33657 0.33819 0.34111 Eigenvalues --- 0.34218 0.34326 0.34474 0.34974 0.35139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73866526D-06 EMin= 2.43705705D-03 Quartic linear search produced a step of 0.04765. Iteration 1 RMS(Cart)= 0.00191586 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88992 -0.00005 -0.00000 -0.00005 -0.00005 2.88987 R2 2.06475 0.00000 -0.00000 0.00002 0.00002 2.06477 R3 2.06676 0.00007 -0.00001 0.00020 0.00019 2.06695 R4 2.06653 0.00004 -0.00002 0.00012 0.00010 2.06664 R5 2.89265 0.00012 -0.00000 0.00036 0.00035 2.89300 R6 2.07135 -0.00009 0.00000 -0.00025 -0.00025 2.07110 R7 2.07133 0.00006 0.00000 0.00012 0.00012 2.07145 R8 2.89007 -0.00004 0.00000 -0.00019 -0.00019 2.88989 R9 2.07165 -0.00004 0.00002 -0.00018 -0.00017 2.07149 R10 2.07118 -0.00004 -0.00001 -0.00007 -0.00007 2.07111 R11 2.06469 0.00003 -0.00000 0.00007 0.00007 2.06476 R12 2.06694 0.00001 0.00000 0.00003 0.00004 2.06698 R13 2.06679 -0.00004 -0.00000 -0.00009 -0.00009 2.06670 A1 1.94569 0.00004 -0.00002 0.00028 0.00026 1.94595 A2 1.94100 0.00008 0.00003 0.00029 0.00032 1.94132 A3 1.93943 -0.00004 -0.00005 -0.00001 -0.00005 1.93938 A4 1.87899 -0.00006 0.00001 -0.00049 -0.00048 1.87851 A5 1.87908 0.00001 0.00001 0.00010 0.00012 1.87920 A6 1.87653 -0.00002 0.00001 -0.00022 -0.00020 1.87633 A7 1.97943 -0.00014 0.00006 -0.00090 -0.00084 1.97859 A8 1.91495 -0.00025 -0.00101 -0.00024 -0.00126 1.91370 A9 1.90838 0.00019 0.00107 -0.00100 0.00007 1.90845 A10 1.90527 0.00012 0.00008 0.00057 0.00065 1.90592 A11 1.90160 0.00010 -0.00018 0.00140 0.00122 1.90282 A12 1.84966 -0.00002 -0.00002 0.00026 0.00025 1.84991 A13 1.97700 0.00024 -0.00005 0.00122 0.00116 1.97816 A14 1.90385 -0.00017 -0.00007 -0.00048 -0.00055 1.90330 A15 1.90668 -0.00000 0.00015 -0.00062 -0.00048 1.90620 A16 1.90689 0.00024 0.00100 0.00030 0.00130 1.90819 A17 1.91562 -0.00038 -0.00098 -0.00090 -0.00189 1.91373 A18 1.84943 0.00006 -0.00003 0.00044 0.00042 1.84984 A19 1.94616 0.00002 0.00001 -0.00016 -0.00016 1.94600 A20 1.94206 -0.00005 0.00008 -0.00060 -0.00052 1.94154 A21 1.93869 0.00002 -0.00008 0.00069 0.00061 1.93930 A22 1.87870 -0.00000 -0.00000 -0.00024 -0.00024 1.87846 A23 1.87910 -0.00001 0.00002 0.00004 0.00005 1.87915 A24 1.87596 0.00003 -0.00002 0.00028 0.00027 1.87623 D1 -3.13978 0.00011 0.00063 0.00104 0.00167 -3.13810 D2 -1.00422 -0.00002 0.00002 0.00097 0.00099 -1.00323 D3 1.01741 -0.00007 0.00005 0.00058 0.00063 1.01804 D4 -1.04262 0.00010 0.00066 0.00080 0.00146 -1.04116 D5 1.09293 -0.00002 0.00004 0.00074 0.00078 1.09371 D6 3.11456 -0.00007 0.00007 0.00035 0.00042 3.11498 D7 1.04721 0.00010 0.00066 0.00072 0.00138 1.04859 D8 -3.10042 -0.00002 0.00004 0.00066 0.00070 -3.09972 D9 -1.07879 -0.00008 0.00008 0.00026 0.00034 -1.07846 D10 -3.07876 -0.00055 0.00000 0.00000 0.00000 -3.07876 D11 -0.95092 -0.00021 0.00120 0.00086 0.00206 -0.94886 D12 1.06329 -0.00023 0.00120 0.00078 0.00199 1.06528 D13 1.06351 -0.00023 0.00121 0.00051 0.00173 1.06523 D14 -3.09183 0.00012 0.00241 0.00138 0.00378 -3.08805 D15 -1.07762 0.00010 0.00241 0.00130 0.00371 -1.07391 D16 -0.94899 -0.00032 0.00129 -0.00088 0.00041 -0.94858 D17 1.17886 0.00002 0.00248 -0.00002 0.00247 1.18133 D18 -3.09011 0.00000 0.00249 -0.00009 0.00239 -3.08772 D19 -3.14076 0.00010 0.00059 0.00263 0.00322 -3.13754 D20 -1.04293 0.00007 0.00064 0.00180 0.00244 -1.04049 D21 1.04639 0.00008 0.00062 0.00222 0.00284 1.04923 D22 1.01628 -0.00002 -0.00000 0.00220 0.00219 1.01847 D23 3.11411 -0.00005 0.00005 0.00137 0.00142 3.11553 D24 -1.07976 -0.00004 0.00003 0.00179 0.00181 -1.07794 D25 -1.00459 -0.00002 0.00000 0.00200 0.00201 -1.00258 D26 1.09323 -0.00005 0.00006 0.00118 0.00124 1.09447 D27 -3.10063 -0.00003 0.00004 0.00160 0.00164 -3.09900 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005057 0.001800 NO RMS Displacement 0.001916 0.001200 NO Predicted change in Energy=-1.251535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685165 -0.655651 0.380748 2 6 0 0.399580 0.336950 0.801088 3 6 0 1.661332 -0.337330 1.346074 4 6 0 2.710720 0.655788 1.847216 5 1 0 3.598697 0.143397 2.225076 6 1 0 3.032152 1.329715 1.047903 7 1 0 2.313499 1.273049 2.657942 8 1 0 -1.568994 -0.142770 -0.006088 9 1 0 -0.323994 -1.329197 -0.401715 10 1 0 -1.002900 -1.273215 1.225531 11 1 0 1.381693 -1.012788 2.162882 12 1 0 2.097167 -0.971549 0.565692 13 1 0 0.669208 0.970957 -0.051269 14 1 0 -0.002701 1.012644 1.564753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529253 0.000000 3 C 2.557192 1.530909 0.000000 4 C 3.924593 2.556835 1.529262 0.000000 5 H 4.731965 3.507071 2.181083 1.092623 0.000000 6 H 4.266757 2.824347 2.178783 1.093799 1.764669 7 H 4.230542 2.826177 2.177072 1.093651 1.764998 8 H 1.092631 2.181043 3.507307 4.731636 5.636046 9 H 1.093781 2.178610 2.824905 4.267007 4.945308 10 H 1.093617 2.177093 2.826401 4.230664 4.917375 11 H 2.752354 2.154257 1.096183 2.156410 2.501147 12 H 2.806309 2.156243 1.095985 2.160319 2.500250 13 H 2.160282 1.095982 2.156036 2.805592 3.801118 14 H 2.156579 1.096165 2.153893 2.751324 3.763200 6 7 8 9 10 6 H 0.000000 7 H 1.764057 0.000000 8 H 4.944659 4.916844 0.000000 9 H 4.520501 4.805160 1.764696 0.000000 10 H 4.805043 4.419702 1.765008 1.764080 0.000000 11 H 3.074819 2.517618 3.764029 3.096231 2.575409 12 H 2.530325 3.076123 3.801914 2.631694 3.183835 13 H 2.630663 3.183517 2.500396 2.529816 3.076113 14 H 3.094834 2.574423 2.501160 3.074809 2.518059 11 12 13 14 11 H 0.000000 12 H 1.750606 0.000000 13 H 3.057015 2.488582 0.000000 14 H 2.525209 3.056893 1.750636 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5178796 3.6103712 3.3927565 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4244979268 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.72D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000043 0.000351 0.000260 Rot= 1.000000 0.000008 0.000027 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.509002799 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204909 -0.000001453 -0.000452760 2 6 -0.000155799 0.000026957 0.000473695 3 6 -0.000200002 -0.000023408 0.000438124 4 6 0.000206414 0.000013068 -0.000441538 5 1 0.000009000 0.000000338 0.000002195 6 1 -0.000004964 -0.000007326 -0.000004781 7 1 0.000005857 -0.000000865 -0.000003016 8 1 -0.000002604 -0.000006239 -0.000005349 9 1 -0.000002098 -0.000009586 -0.000003549 10 1 -0.000003278 -0.000006716 0.000008791 11 1 -0.000019272 0.000008827 -0.000009839 12 1 -0.000000912 0.000007004 0.000002627 13 1 -0.000019034 -0.000000654 0.000001916 14 1 -0.000018216 0.000000053 -0.000006517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473695 RMS 0.000151853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451940 RMS 0.000097261 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 52 out of 101 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= -1.38D-06 DEPred=-1.25D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 9.3113D-01 3.2413D-02 Trust test= 1.10D+00 RLast= 1.08D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00241 0.00274 0.01434 0.03944 0.03988 Eigenvalues --- 0.04574 0.04597 0.04638 0.05509 0.05547 Eigenvalues --- 0.07178 0.07769 0.08708 0.12290 0.12485 Eigenvalues --- 0.13234 0.13939 0.14154 0.14974 0.16941 Eigenvalues --- 0.19564 0.22432 0.27232 0.29390 0.30131 Eigenvalues --- 0.32444 0.33405 0.33655 0.33799 0.34103 Eigenvalues --- 0.34210 0.34295 0.34476 0.34917 0.35145 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.34742161D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06833 -0.06833 Iteration 1 RMS(Cart)= 0.00034020 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88987 -0.00000 -0.00000 0.00003 0.00002 2.88989 R2 2.06477 0.00000 0.00000 0.00000 0.00001 2.06478 R3 2.06695 0.00001 0.00001 0.00002 0.00003 2.06698 R4 2.06664 0.00001 0.00001 0.00002 0.00003 2.06667 R5 2.89300 -0.00000 0.00002 -0.00005 -0.00003 2.89297 R6 2.07110 -0.00001 -0.00002 -0.00001 -0.00003 2.07108 R7 2.07145 0.00000 0.00001 0.00000 0.00001 2.07146 R8 2.88989 0.00000 -0.00001 0.00000 -0.00001 2.88988 R9 2.07149 -0.00001 -0.00001 -0.00001 -0.00002 2.07146 R10 2.07111 -0.00001 -0.00000 -0.00001 -0.00002 2.07109 R11 2.06476 0.00001 0.00000 0.00002 0.00002 2.06478 R12 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06698 R13 2.06670 -0.00000 -0.00001 -0.00001 -0.00002 2.06668 A1 1.94595 0.00001 0.00002 0.00007 0.00009 1.94604 A2 1.94132 0.00001 0.00002 0.00002 0.00004 1.94136 A3 1.93938 -0.00000 -0.00000 -0.00002 -0.00003 1.93935 A4 1.87851 -0.00001 -0.00003 -0.00003 -0.00006 1.87845 A5 1.87920 -0.00000 0.00001 -0.00001 0.00000 1.87920 A6 1.87633 -0.00000 -0.00001 -0.00003 -0.00005 1.87628 A7 1.97859 -0.00004 -0.00006 -0.00017 -0.00023 1.97836 A8 1.91370 -0.00018 -0.00009 0.00003 -0.00005 1.91364 A9 1.90845 0.00018 0.00001 -0.00012 -0.00011 1.90834 A10 1.90592 0.00003 0.00004 0.00018 0.00022 1.90614 A11 1.90282 0.00002 0.00008 0.00011 0.00020 1.90302 A12 1.84991 -0.00001 0.00002 -0.00002 -0.00001 1.84991 A13 1.97816 0.00004 0.00008 0.00018 0.00026 1.97842 A14 1.90330 -0.00004 -0.00004 -0.00021 -0.00025 1.90304 A15 1.90620 -0.00000 -0.00003 -0.00003 -0.00006 1.90613 A16 1.90819 0.00018 0.00009 0.00002 0.00011 1.90830 A17 1.91373 -0.00020 -0.00013 0.00003 -0.00010 1.91363 A18 1.84984 0.00001 0.00003 0.00000 0.00003 1.84987 A19 1.94600 0.00001 -0.00001 0.00001 -0.00000 1.94600 A20 1.94154 -0.00002 -0.00004 -0.00009 -0.00012 1.94141 A21 1.93930 0.00001 0.00004 0.00006 0.00011 1.93941 A22 1.87846 0.00000 -0.00002 -0.00000 -0.00002 1.87844 A23 1.87915 -0.00000 0.00000 -0.00000 0.00000 1.87915 A24 1.87623 0.00000 0.00002 0.00002 0.00004 1.87626 D1 -3.13810 0.00009 0.00011 0.00037 0.00048 -3.13762 D2 -1.00323 -0.00004 0.00007 0.00050 0.00057 -1.00266 D3 1.01804 -0.00004 0.00004 0.00042 0.00047 1.01850 D4 -1.04116 0.00009 0.00010 0.00039 0.00049 -1.04067 D5 1.09371 -0.00004 0.00005 0.00052 0.00058 1.09429 D6 3.11498 -0.00004 0.00003 0.00045 0.00048 3.11545 D7 1.04859 0.00008 0.00009 0.00034 0.00044 1.04903 D8 -3.09972 -0.00004 0.00005 0.00048 0.00053 -3.09919 D9 -1.07846 -0.00004 0.00002 0.00040 0.00042 -1.07803 D10 -3.07876 -0.00045 0.00000 0.00000 0.00000 -3.07876 D11 -0.94886 -0.00021 0.00014 -0.00001 0.00014 -0.94872 D12 1.06528 -0.00023 0.00014 -0.00014 -0.00000 1.06528 D13 1.06523 -0.00022 0.00012 -0.00005 0.00007 1.06530 D14 -3.08805 0.00002 0.00026 -0.00006 0.00020 -3.08785 D15 -1.07391 0.00001 0.00025 -0.00019 0.00006 -1.07385 D16 -0.94858 -0.00023 0.00003 -0.00018 -0.00016 -0.94873 D17 1.18133 0.00000 0.00017 -0.00019 -0.00002 1.18130 D18 -3.08772 -0.00001 0.00016 -0.00032 -0.00016 -3.08788 D19 -3.13754 0.00008 0.00022 -0.00013 0.00009 -3.13745 D20 -1.04049 0.00008 0.00017 -0.00018 -0.00001 -1.04050 D21 1.04923 0.00008 0.00019 -0.00017 0.00002 1.04925 D22 1.01847 -0.00003 0.00015 0.00001 0.00016 1.01863 D23 3.11553 -0.00004 0.00010 -0.00004 0.00005 3.11558 D24 -1.07794 -0.00004 0.00012 -0.00003 0.00009 -1.07785 D25 -1.00258 -0.00004 0.00014 -0.00002 0.00012 -1.00246 D26 1.09447 -0.00004 0.00008 -0.00007 0.00001 1.09448 D27 -3.09900 -0.00004 0.00011 -0.00006 0.00005 -3.09895 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-3.083071D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R6 R(2,13) 1.096 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,12) 1.096 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4947 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2296 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1182 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6309 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6703 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5057 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.365 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6467 -DE/DX = -0.0002 ! ! A9 A(1,2,14) 109.3462 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 109.2011 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0236 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9922 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3401 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0509 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.217 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.3313 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 109.6487 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.9881 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4978 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2418 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1138 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6278 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6676 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.8001 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -57.4807 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 58.3292 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.6542 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 62.6652 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 178.4751 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.0797 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -177.6009 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -61.791 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -176.4001 -DE/DX = -0.0005 ! ! D11 D(1,2,3,11) -54.3656 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) 61.036 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) 61.0333 -DE/DX = -0.0002 ! ! D14 D(13,2,3,11) -176.9322 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -61.5305 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -54.3495 -DE/DX = -0.0002 ! ! D17 D(14,2,3,11) 67.685 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -176.9133 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.7679 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -59.6156 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 60.1163 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 58.3541 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 178.5065 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -61.7617 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.4436 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.7087 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -177.5594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896251 RMS(Int)= 0.00637259 Iteration 2 RMS(Cart)= 0.00006574 RMS(Int)= 0.00637250 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637250 Iteration 1 RMS(Cart)= 0.00590146 RMS(Int)= 0.00419501 Iteration 2 RMS(Cart)= 0.00388592 RMS(Int)= 0.00464293 Iteration 3 RMS(Cart)= 0.00255865 RMS(Int)= 0.00533706 Iteration 4 RMS(Cart)= 0.00168468 RMS(Int)= 0.00590911 Iteration 5 RMS(Cart)= 0.00110921 RMS(Int)= 0.00632176 Iteration 6 RMS(Cart)= 0.00073031 RMS(Int)= 0.00660601 Iteration 7 RMS(Cart)= 0.00048084 RMS(Int)= 0.00679787 Iteration 8 RMS(Cart)= 0.00031658 RMS(Int)= 0.00692607 Iteration 9 RMS(Cart)= 0.00020843 RMS(Int)= 0.00701123 Iteration 10 RMS(Cart)= 0.00013723 RMS(Int)= 0.00706762 Iteration 11 RMS(Cart)= 0.00009035 RMS(Int)= 0.00710488 Iteration 12 RMS(Cart)= 0.00005949 RMS(Int)= 0.00712947 Iteration 13 RMS(Cart)= 0.00003917 RMS(Int)= 0.00714568 Iteration 14 RMS(Cart)= 0.00002579 RMS(Int)= 0.00715637 Iteration 15 RMS(Cart)= 0.00001698 RMS(Int)= 0.00716341 Iteration 16 RMS(Cart)= 0.00001118 RMS(Int)= 0.00716804 Iteration 17 RMS(Cart)= 0.00000736 RMS(Int)= 0.00717110 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00717311 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00717443 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00717530 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717588 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689314 -0.654980 0.394203 2 6 0 0.411264 0.336859 0.773427 3 6 0 1.673305 -0.336807 1.318457 4 6 0 2.704019 0.654965 1.859582 5 1 0 3.587816 0.142502 2.247069 6 1 0 3.037022 1.345494 1.079365 7 1 0 2.284937 1.254595 2.672564 8 1 0 -1.577447 -0.142597 0.016656 9 1 0 -0.349664 -1.345409 -0.383233 10 1 0 -0.993557 -1.254689 1.256695 11 1 0 1.394525 -1.012194 2.135602 12 1 0 2.108390 -0.970892 0.537561 13 1 0 0.681399 0.970886 -0.078737 14 1 0 0.007600 1.012267 1.536622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529323 0.000000 3 C 2.556844 1.530893 0.000000 4 C 3.921480 2.556883 1.529314 0.000000 5 H 4.728947 3.507119 2.181149 1.092640 0.000000 6 H 4.284498 2.829407 2.178766 1.093828 1.764680 7 H 4.205184 2.821278 2.177214 1.093674 1.765018 8 H 1.092639 2.181182 3.507107 4.729000 5.633469 9 H 1.093828 2.178738 2.829387 4.284472 4.963479 10 H 1.093666 2.177175 2.821077 4.205035 4.891009 11 H 2.739061 2.154592 1.096171 2.137845 2.481184 12 H 2.819131 2.155477 1.095975 2.178515 2.520074 13 H 2.178524 1.095968 2.155479 2.819198 3.813510 14 H 2.137879 1.096169 2.154570 2.739095 3.752223 6 7 8 9 10 6 H 0.000000 7 H 1.764136 0.000000 8 H 4.963576 4.891218 0.000000 9 H 4.566157 4.799900 1.764686 0.000000 10 H 4.799787 4.364597 1.765042 1.764141 0.000000 11 H 3.061392 2.493891 3.752166 3.081844 2.556211 12 H 2.553733 3.089045 3.813503 2.651443 3.196837 13 H 2.651507 3.197105 2.520184 2.553630 3.089018 14 H 3.081805 2.556433 2.481206 3.061392 2.493945 11 12 13 14 11 H 0.000000 12 H 1.750727 0.000000 13 H 3.056869 2.487293 0.000000 14 H 2.526020 3.056855 1.750743 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4317269 3.6128066 3.3972616 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4344575966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.87D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003541 0.000161 -0.008169 Rot= 1.000000 -0.000015 -0.000004 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508692289 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230336 -0.000200783 -0.003320725 2 6 -0.001620647 0.000160708 0.004021187 3 6 -0.001811694 -0.000157330 0.003930304 4 6 0.001576120 0.000196533 -0.003167130 5 1 0.000045589 0.000005590 -0.000080534 6 1 0.000327772 0.000327080 0.000163156 7 1 -0.000302992 -0.000345126 -0.000218526 8 1 0.000027229 -0.000005160 -0.000087001 9 1 -0.000341878 -0.000326655 -0.000123914 10 1 0.000364000 0.000344090 0.000072403 11 1 -0.001248814 -0.001162182 -0.000977830 12 1 0.001523727 0.001107287 0.000394853 13 1 -0.001335235 -0.001105987 -0.000841207 14 1 0.001566485 0.001161936 0.000234965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004021187 RMS 0.001370314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928496 RMS 0.000831763 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00274 0.01434 0.03945 0.03983 Eigenvalues --- 0.04573 0.04608 0.04646 0.05508 0.05547 Eigenvalues --- 0.07174 0.07777 0.08714 0.12290 0.12495 Eigenvalues --- 0.13272 0.13934 0.14150 0.14974 0.16943 Eigenvalues --- 0.19599 0.22396 0.27231 0.29394 0.30136 Eigenvalues --- 0.32445 0.33404 0.33653 0.33799 0.34103 Eigenvalues --- 0.34209 0.34294 0.34476 0.34919 0.35144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.56784429D-04 EMin= 2.41250658D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01499094 RMS(Int)= 0.00017461 Iteration 2 RMS(Cart)= 0.00016621 RMS(Int)= 0.00004927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004927 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89000 0.00006 0.00000 0.00018 0.00018 2.89018 R2 2.06479 0.00001 0.00000 0.00003 0.00003 2.06482 R3 2.06704 0.00019 0.00000 0.00015 0.00015 2.06719 R4 2.06673 -0.00023 0.00000 -0.00008 -0.00008 2.06665 R5 2.89297 0.00012 0.00000 0.00001 0.00001 2.89297 R6 2.07108 -0.00031 0.00000 -0.00023 -0.00023 2.07085 R7 2.07146 0.00030 0.00000 0.00012 0.00012 2.07158 R8 2.88998 0.00006 0.00000 0.00004 0.00004 2.89003 R9 2.07146 0.00030 0.00000 0.00014 0.00014 2.07160 R10 2.07109 -0.00032 0.00000 -0.00032 -0.00032 2.07077 R11 2.06479 0.00001 0.00000 0.00013 0.00013 2.06492 R12 2.06703 0.00019 0.00000 0.00003 0.00003 2.06707 R13 2.06674 -0.00024 0.00000 -0.00028 -0.00028 2.06646 A1 1.94605 0.00000 0.00000 0.00035 0.00034 1.94639 A2 1.94137 0.00078 0.00000 0.00106 0.00106 1.94242 A3 1.93936 -0.00078 0.00000 -0.00117 -0.00117 1.93819 A4 1.87843 -0.00029 0.00000 -0.00039 -0.00039 1.87804 A5 1.87918 0.00028 0.00000 0.00032 0.00032 1.87950 A6 1.87630 -0.00000 0.00000 -0.00018 -0.00018 1.87612 A7 1.97812 0.00011 0.00000 -0.00037 -0.00046 1.97766 A8 1.93881 -0.00222 0.00000 -0.02172 -0.02168 1.91713 A9 1.88309 0.00215 0.00000 0.02116 0.02120 1.90428 A10 1.90519 0.00106 0.00000 0.00390 0.00379 1.90898 A11 1.90375 -0.00107 0.00000 -0.00182 -0.00192 1.90183 A12 1.85009 -0.00003 0.00000 -0.00072 -0.00060 1.84949 A13 1.97818 0.00012 0.00000 0.00154 0.00145 1.97963 A14 1.90378 -0.00108 0.00000 -0.00356 -0.00368 1.90011 A15 1.90518 0.00106 0.00000 0.00272 0.00264 1.90782 A16 1.88305 0.00215 0.00000 0.02176 0.02179 1.90484 A17 1.93880 -0.00222 0.00000 -0.02155 -0.02151 1.91730 A18 1.85005 -0.00003 0.00000 -0.00063 -0.00050 1.84955 A19 1.94601 0.00000 0.00000 0.00005 0.00005 1.94606 A20 1.94142 0.00078 0.00000 0.00060 0.00060 1.94202 A21 1.93941 -0.00078 0.00000 -0.00076 -0.00076 1.93865 A22 1.87842 -0.00029 0.00000 -0.00028 -0.00028 1.87814 A23 1.87913 0.00028 0.00000 0.00036 0.00036 1.87949 A24 1.87629 -0.00000 0.00000 0.00004 0.00004 1.87633 D1 3.13399 0.00006 0.00000 0.01625 0.01624 -3.13296 D2 -0.99669 -0.00017 0.00000 0.00439 0.00446 -0.99222 D3 1.02411 -0.00016 0.00000 0.00405 0.00399 1.02809 D4 -1.05226 0.00023 0.00000 0.01670 0.01669 -1.03557 D5 1.10025 0.00000 0.00000 0.00485 0.00492 1.10516 D6 3.12104 0.00001 0.00000 0.00451 0.00444 3.12548 D7 1.03747 0.00022 0.00000 0.01640 0.01639 1.05386 D8 -3.09321 -0.00000 0.00000 0.00455 0.00462 -3.08859 D9 -1.07242 0.00000 0.00000 0.00421 0.00414 -1.06827 D10 -3.01593 -0.00293 0.00000 0.00000 -0.00000 -3.01593 D11 -0.91774 -0.00088 0.00000 0.02612 0.02610 -0.89164 D12 1.09636 -0.00092 0.00000 0.02492 0.02493 1.12128 D13 1.09638 -0.00092 0.00000 0.02561 0.02563 1.12201 D14 -3.08862 0.00113 0.00000 0.05173 0.05173 -3.03688 D15 -1.07451 0.00108 0.00000 0.05053 0.05056 -1.02396 D16 -0.91775 -0.00088 0.00000 0.02534 0.02533 -0.89243 D17 1.18044 0.00118 0.00000 0.05146 0.05143 1.23187 D18 -3.08865 0.00113 0.00000 0.05025 0.05025 -3.03839 D19 3.13417 0.00006 0.00000 0.01281 0.01282 -3.13620 D20 -1.05209 0.00022 0.00000 0.01289 0.01290 -1.03919 D21 1.03769 0.00022 0.00000 0.01284 0.01285 1.05054 D22 1.02424 -0.00016 0.00000 0.00118 0.00110 1.02534 D23 3.12116 0.00001 0.00000 0.00126 0.00118 3.12235 D24 -1.07224 0.00000 0.00000 0.00121 0.00113 -1.07110 D25 -0.99649 -0.00017 0.00000 0.00096 0.00102 -0.99546 D26 1.10044 0.00000 0.00000 0.00104 0.00110 1.10155 D27 -3.09296 -0.00000 0.00000 0.00099 0.00105 -3.09191 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.039553 0.001800 NO RMS Displacement 0.014989 0.001200 NO Predicted change in Energy=-1.813105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690660 -0.655066 0.397613 2 6 0 0.409261 0.337616 0.776929 3 6 0 1.671695 -0.335829 1.321332 4 6 0 2.703496 0.654406 1.863267 5 1 0 3.592510 0.141446 2.238148 6 1 0 3.027623 1.354083 1.087452 7 1 0 2.288646 1.244030 2.685483 8 1 0 -1.573380 -0.144539 0.005103 9 1 0 -0.346157 -1.356197 -0.368136 10 1 0 -1.004951 -1.243232 1.264385 11 1 0 1.386565 -1.030786 2.119759 12 1 0 2.123035 -0.949961 0.533979 13 1 0 0.670937 0.952624 -0.091498 14 1 0 0.021674 1.031407 1.532017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529419 0.000000 3 C 2.556539 1.530896 0.000000 4 C 3.922137 2.558125 1.529337 0.000000 5 H 4.729434 3.508093 2.181255 1.092707 0.000000 6 H 4.282311 2.825855 2.179230 1.093845 1.764564 7 H 4.209178 2.827765 2.176578 1.093525 1.765181 8 H 1.092656 2.181526 3.507074 4.731043 5.635131 9 H 1.093910 2.179641 2.822619 4.280429 4.954669 10 H 1.093624 2.176394 2.826846 4.208595 4.899203 11 H 2.724301 2.151939 1.096244 2.154058 2.500867 12 H 2.832391 2.157291 1.095806 2.162853 2.500943 13 H 2.162832 1.095845 2.158174 2.835725 3.823722 14 H 2.153714 1.096233 2.153206 2.728375 3.747202 6 7 8 9 10 6 H 0.000000 7 H 1.764059 0.000000 8 H 4.958486 4.901817 0.000000 9 H 4.565824 4.798746 1.764511 0.000000 10 H 4.799897 4.365063 1.765228 1.764057 0.000000 11 H 3.073489 2.511689 3.744127 3.049236 2.548754 12 H 2.536382 3.077336 3.819935 2.660028 3.225492 13 H 2.665533 3.226999 2.500012 2.538043 3.077142 14 H 3.055731 2.552422 2.501702 3.073522 2.509894 11 12 13 14 11 H 0.000000 12 H 1.750320 0.000000 13 H 3.055437 2.473791 0.000000 14 H 2.541852 3.055752 1.750300 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4378988 3.6114983 3.3961735 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4252523231 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.86D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001668 0.000611 0.003880 Rot= 1.000000 -0.000069 -0.000035 0.000006 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508878609 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379264 -0.000064808 -0.001007198 2 6 -0.000588030 0.000191053 0.000972984 3 6 -0.000466776 -0.000206923 0.001144074 4 6 0.000443953 0.000014863 -0.001047450 5 1 -0.000036588 0.000010542 -0.000027363 6 1 0.000028182 0.000042748 0.000011464 7 1 -0.000036364 -0.000008679 0.000006233 8 1 0.000015889 0.000014976 0.000012282 9 1 -0.000002418 0.000015508 0.000005008 10 1 0.000025309 0.000030554 -0.000026663 11 1 0.000063518 -0.000070602 -0.000001592 12 1 0.000103814 0.000061335 -0.000004167 13 1 -0.000001233 -0.000088944 -0.000049192 14 1 0.000071479 0.000058374 0.000011580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144074 RMS 0.000358823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985620 RMS 0.000216161 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 53 out of 101 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= -1.86D-04 DEPred=-1.81D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 9.3113D-01 3.8347D-01 Trust test= 1.03D+00 RLast= 1.28D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00274 0.01384 0.03944 0.03986 Eigenvalues --- 0.04574 0.04599 0.04639 0.05511 0.05544 Eigenvalues --- 0.07180 0.07781 0.08770 0.12291 0.12484 Eigenvalues --- 0.13245 0.13953 0.14154 0.14896 0.16938 Eigenvalues --- 0.19580 0.22433 0.27240 0.29392 0.30132 Eigenvalues --- 0.32426 0.33404 0.33656 0.33799 0.34104 Eigenvalues --- 0.34212 0.34295 0.34476 0.34916 0.35146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18476805D-06 EMin= 2.41677213D-03 Quartic linear search produced a step of 0.04690. Iteration 1 RMS(Cart)= 0.00153211 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89018 -0.00005 0.00001 -0.00024 -0.00023 2.88995 R2 2.06482 -0.00001 0.00000 -0.00002 -0.00002 2.06480 R3 2.06719 -0.00001 0.00001 -0.00009 -0.00008 2.06711 R4 2.06665 -0.00005 -0.00000 -0.00010 -0.00010 2.06654 R5 2.89297 0.00018 0.00000 0.00067 0.00067 2.89365 R6 2.07085 -0.00001 -0.00001 0.00003 0.00002 2.07086 R7 2.07158 0.00002 0.00001 -0.00001 -0.00001 2.07157 R8 2.89003 -0.00007 0.00000 -0.00013 -0.00013 2.88990 R9 2.07160 0.00003 0.00001 0.00000 0.00001 2.07161 R10 2.07077 0.00001 -0.00001 0.00009 0.00007 2.07084 R11 2.06492 -0.00004 0.00001 -0.00012 -0.00011 2.06480 R12 2.06707 0.00003 0.00000 0.00004 0.00005 2.06711 R13 2.06646 0.00001 -0.00001 0.00009 0.00008 2.06654 A1 1.94639 -0.00003 0.00002 -0.00038 -0.00036 1.94603 A2 1.94242 0.00000 0.00005 -0.00017 -0.00012 1.94230 A3 1.93819 -0.00002 -0.00005 0.00028 0.00022 1.93841 A4 1.87804 0.00001 -0.00002 0.00016 0.00014 1.87818 A5 1.87950 0.00002 0.00002 -0.00002 -0.00001 1.87950 A6 1.87612 0.00001 -0.00001 0.00015 0.00014 1.87627 A7 1.97766 0.00012 -0.00002 0.00071 0.00069 1.97835 A8 1.91713 -0.00045 -0.00102 -0.00013 -0.00114 1.91599 A9 1.90428 0.00041 0.00099 0.00026 0.00125 1.90554 A10 1.90898 -0.00002 0.00018 -0.00115 -0.00098 1.90801 A11 1.90183 -0.00008 -0.00009 0.00005 -0.00004 1.90179 A12 1.84949 0.00003 -0.00003 0.00023 0.00021 1.84970 A13 1.97963 -0.00014 0.00007 -0.00086 -0.00079 1.97884 A14 1.90011 0.00009 -0.00017 0.00155 0.00137 1.90148 A15 1.90782 0.00009 0.00012 -0.00014 -0.00002 1.90780 A16 1.90484 0.00040 0.00102 -0.00043 0.00059 1.90543 A17 1.91730 -0.00041 -0.00101 -0.00018 -0.00119 1.91611 A18 1.84955 -0.00002 -0.00002 0.00015 0.00013 1.84968 A19 1.94606 -0.00002 0.00000 -0.00006 -0.00006 1.94600 A20 1.94202 0.00008 0.00003 0.00037 0.00040 1.94242 A21 1.93865 -0.00006 -0.00004 -0.00023 -0.00026 1.93839 A22 1.87814 -0.00002 -0.00001 0.00001 -0.00001 1.87813 A23 1.87949 0.00003 0.00002 0.00001 0.00002 1.87951 A24 1.87633 -0.00001 0.00000 -0.00010 -0.00009 1.87624 D1 -3.13296 0.00018 0.00076 -0.00066 0.00010 -3.13286 D2 -0.99222 -0.00010 0.00021 -0.00174 -0.00153 -0.99375 D3 1.02809 -0.00009 0.00019 -0.00139 -0.00121 1.02689 D4 -1.03557 0.00018 0.00078 -0.00083 -0.00005 -1.03562 D5 1.10516 -0.00010 0.00023 -0.00192 -0.00168 1.10348 D6 3.12548 -0.00009 0.00021 -0.00156 -0.00136 3.12412 D7 1.05386 0.00018 0.00077 -0.00057 0.00020 1.05406 D8 -3.08859 -0.00010 0.00022 -0.00165 -0.00143 -3.09002 D9 -1.06827 -0.00008 0.00019 -0.00130 -0.00111 -1.06939 D10 -3.01593 -0.00099 -0.00000 0.00000 0.00000 -3.01593 D11 -0.89164 -0.00050 0.00122 -0.00001 0.00122 -0.89043 D12 1.12128 -0.00043 0.00117 0.00094 0.00211 1.12340 D13 1.12201 -0.00047 0.00120 0.00052 0.00172 1.12373 D14 -3.03688 0.00002 0.00243 0.00051 0.00294 -3.03395 D15 -1.02396 0.00009 0.00237 0.00146 0.00383 -1.02012 D16 -0.89243 -0.00044 0.00119 0.00084 0.00203 -0.89039 D17 1.23187 0.00004 0.00241 0.00084 0.00325 1.23511 D18 -3.03839 0.00011 0.00236 0.00179 0.00414 -3.03425 D19 -3.13620 0.00019 0.00060 0.00156 0.00216 -3.13404 D20 -1.03919 0.00021 0.00061 0.00177 0.00238 -1.03681 D21 1.05054 0.00021 0.00060 0.00175 0.00235 1.05289 D22 1.02534 -0.00012 0.00005 0.00046 0.00051 1.02585 D23 3.12235 -0.00011 0.00006 0.00068 0.00073 3.12308 D24 -1.07110 -0.00010 0.00005 0.00065 0.00070 -1.07041 D25 -0.99546 -0.00009 0.00005 0.00063 0.00068 -0.99478 D26 1.10155 -0.00008 0.00005 0.00085 0.00090 1.10245 D27 -3.09191 -0.00008 0.00005 0.00082 0.00087 -3.09103 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004952 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-9.621418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691207 -0.654775 0.397730 2 6 0 0.409336 0.337012 0.777082 3 6 0 1.671913 -0.336574 1.321982 4 6 0 2.703010 0.654586 1.863377 5 1 0 3.593103 0.142502 2.236717 6 1 0 3.025335 1.355649 1.088027 7 1 0 2.288188 1.242765 2.686695 8 1 0 -1.573248 -0.143268 0.005002 9 1 0 -0.347045 -1.356125 -0.367909 10 1 0 -1.006365 -1.242566 1.264372 11 1 0 1.387916 -1.032513 2.119967 12 1 0 2.124443 -0.949346 0.534201 13 1 0 0.671937 0.950003 -0.092503 14 1 0 0.022978 1.032649 1.531094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529296 0.000000 3 C 2.557309 1.531252 0.000000 4 C 3.922149 2.557700 1.529271 0.000000 5 H 4.729993 3.507810 2.181106 1.092647 0.000000 6 H 4.281472 2.824492 2.179474 1.093869 1.764532 7 H 4.209135 2.827913 2.176362 1.093565 1.765180 8 H 1.092644 2.181150 3.507545 4.730381 5.635015 9 H 1.093866 2.179411 2.823368 4.280705 4.955273 10 H 1.093569 2.176402 2.827951 4.209210 4.900915 11 H 2.726085 2.153266 1.096250 2.154440 2.501427 12 H 2.834305 2.157614 1.095843 2.161954 2.499530 13 H 2.161898 1.095854 2.157777 2.835135 3.822372 14 H 2.154524 1.096229 2.153482 2.726887 3.746472 6 7 8 9 10 6 H 0.000000 7 H 1.764049 0.000000 8 H 4.956477 4.901352 0.000000 9 H 4.565788 4.798885 1.764557 0.000000 10 H 4.799627 4.365083 1.765170 1.764070 0.000000 11 H 3.073980 2.511684 3.745975 3.050302 2.551224 12 H 2.536007 3.076588 3.821353 2.662241 3.228171 13 H 2.663960 3.228300 2.499121 2.536218 3.076551 14 H 3.052013 2.551614 2.501934 3.073984 2.511432 11 12 13 14 11 H 0.000000 12 H 1.750440 0.000000 13 H 3.055817 2.471854 0.000000 14 H 2.544547 3.055856 1.750442 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4341367 3.6113375 3.3959811 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4217712953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.86D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000135 -0.000302 0.000220 Rot= 1.000000 0.000034 0.000017 0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508879636 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344367 -0.000045474 -0.000900879 2 6 -0.000343938 0.000106009 0.000897845 3 6 -0.000441125 -0.000114397 0.000897377 4 6 0.000407855 0.000059343 -0.000886645 5 1 -0.000000252 0.000002259 -0.000003142 6 1 -0.000000817 0.000002131 -0.000003379 7 1 -0.000001163 0.000000216 0.000000295 8 1 -0.000001310 -0.000003095 -0.000002684 9 1 0.000000555 0.000000018 -0.000003818 10 1 0.000010183 0.000000370 -0.000001437 11 1 0.000011211 -0.000001392 -0.000003201 12 1 0.000004349 0.000004478 0.000000479 13 1 0.000008564 -0.000008193 0.000006452 14 1 0.000001521 -0.000002272 0.000002735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900879 RMS 0.000302270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887628 RMS 0.000189907 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 53 out of 101 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= -1.03D-06 DEPred=-9.62D-07 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 9.3113D-01 3.0702D-02 Trust test= 1.07D+00 RLast= 1.02D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00242 0.00269 0.01381 0.03932 0.03999 Eigenvalues --- 0.04574 0.04591 0.04655 0.05512 0.05542 Eigenvalues --- 0.07182 0.07646 0.08813 0.12294 0.12486 Eigenvalues --- 0.13211 0.13942 0.14038 0.14940 0.16937 Eigenvalues --- 0.19119 0.22432 0.27228 0.29370 0.30131 Eigenvalues --- 0.32410 0.33403 0.33657 0.33825 0.34104 Eigenvalues --- 0.34219 0.34301 0.34478 0.34911 0.35132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.20639495D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10791 -0.10791 Iteration 1 RMS(Cart)= 0.00026647 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88995 0.00000 -0.00003 0.00001 -0.00001 2.88994 R2 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R3 2.06711 0.00000 -0.00001 0.00002 0.00001 2.06711 R4 2.06654 -0.00000 -0.00001 -0.00000 -0.00001 2.06653 R5 2.89365 0.00001 0.00007 -0.00004 0.00004 2.89368 R6 2.07086 -0.00001 0.00000 -0.00002 -0.00002 2.07084 R7 2.07157 -0.00000 -0.00000 0.00000 -0.00000 2.07157 R8 2.88990 -0.00000 -0.00001 0.00003 0.00001 2.88992 R9 2.07161 -0.00000 0.00000 -0.00002 -0.00002 2.07159 R10 2.07084 -0.00000 0.00001 -0.00001 0.00000 2.07084 R11 2.06480 -0.00000 -0.00001 0.00000 -0.00001 2.06480 R12 2.06711 0.00000 0.00000 0.00000 0.00001 2.06712 R13 2.06654 0.00000 0.00001 -0.00000 0.00000 2.06654 A1 1.94603 0.00001 -0.00004 0.00007 0.00003 1.94607 A2 1.94230 -0.00000 -0.00001 -0.00000 -0.00001 1.94229 A3 1.93841 -0.00001 0.00002 -0.00007 -0.00005 1.93836 A4 1.87818 -0.00000 0.00002 -0.00003 -0.00001 1.87816 A5 1.87950 0.00000 -0.00000 0.00005 0.00005 1.87955 A6 1.87627 0.00000 0.00002 -0.00002 -0.00001 1.87626 A7 1.97835 0.00002 0.00007 0.00004 0.00011 1.97846 A8 1.91599 -0.00036 -0.00012 0.00015 0.00003 1.91602 A9 1.90554 0.00035 0.00014 -0.00013 0.00001 1.90555 A10 1.90801 0.00000 -0.00011 -0.00003 -0.00013 1.90787 A11 1.90179 -0.00002 -0.00000 -0.00005 -0.00006 1.90173 A12 1.84970 0.00000 0.00002 0.00001 0.00003 1.84973 A13 1.97884 -0.00003 -0.00009 -0.00009 -0.00018 1.97866 A14 1.90148 0.00001 0.00015 0.00003 0.00018 1.90166 A15 1.90780 0.00002 -0.00000 0.00000 -0.00000 1.90780 A16 1.90543 0.00036 0.00006 -0.00001 0.00005 1.90548 A17 1.91611 -0.00035 -0.00013 0.00007 -0.00005 1.91605 A18 1.84968 -0.00001 0.00001 0.00000 0.00002 1.84970 A19 1.94600 0.00000 -0.00001 0.00005 0.00004 1.94604 A20 1.94242 -0.00000 0.00004 -0.00008 -0.00003 1.94238 A21 1.93839 -0.00000 -0.00003 0.00001 -0.00002 1.93837 A22 1.87813 0.00000 -0.00000 -0.00000 -0.00001 1.87812 A23 1.87951 0.00000 0.00000 0.00002 0.00002 1.87953 A24 1.87624 0.00000 -0.00001 0.00001 -0.00000 1.87623 D1 -3.13286 0.00016 0.00001 -0.00054 -0.00053 -3.13339 D2 -0.99375 -0.00008 -0.00017 -0.00044 -0.00060 -0.99435 D3 1.02689 -0.00008 -0.00013 -0.00041 -0.00054 1.02635 D4 -1.03562 0.00016 -0.00001 -0.00053 -0.00053 -1.03615 D5 1.10348 -0.00008 -0.00018 -0.00042 -0.00061 1.10288 D6 3.12412 -0.00008 -0.00015 -0.00040 -0.00054 3.12358 D7 1.05406 0.00016 0.00002 -0.00061 -0.00059 1.05347 D8 -3.09002 -0.00009 -0.00015 -0.00050 -0.00066 -3.09068 D9 -1.06939 -0.00008 -0.00012 -0.00047 -0.00059 -1.06998 D10 -3.01593 -0.00089 0.00000 0.00000 0.00000 -3.01593 D11 -0.89043 -0.00044 0.00013 -0.00006 0.00008 -0.89035 D12 1.12340 -0.00043 0.00023 -0.00003 0.00020 1.12359 D13 1.12373 -0.00044 0.00019 -0.00020 -0.00002 1.12372 D14 -3.03395 0.00001 0.00032 -0.00026 0.00006 -3.03389 D15 -1.02012 0.00001 0.00041 -0.00024 0.00018 -1.01995 D16 -0.89039 -0.00044 0.00022 -0.00017 0.00005 -0.89035 D17 1.23511 0.00001 0.00035 -0.00023 0.00012 1.23524 D18 -3.03425 0.00002 0.00045 -0.00020 0.00024 -3.03401 D19 -3.13404 0.00017 0.00023 0.00011 0.00034 -3.13370 D20 -1.03681 0.00017 0.00026 0.00008 0.00034 -1.03647 D21 1.05289 0.00017 0.00025 0.00005 0.00030 1.05319 D22 1.02585 -0.00008 0.00005 0.00014 0.00020 1.02604 D23 3.12308 -0.00008 0.00008 0.00011 0.00019 3.12327 D24 -1.07041 -0.00008 0.00008 0.00008 0.00015 -1.07025 D25 -0.99478 -0.00008 0.00007 0.00010 0.00018 -0.99461 D26 1.10245 -0.00008 0.00010 0.00007 0.00017 1.10262 D27 -3.09103 -0.00008 0.00009 0.00004 0.00013 -3.09090 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.288350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0958 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4995 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2856 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0629 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6115 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6874 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5022 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3509 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.778 -DE/DX = -0.0004 ! ! A9 A(1,2,14) 109.1792 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 109.3207 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9645 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9797 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.379 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9466 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3087 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1731 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.7848 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.9789 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4975 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2923 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0616 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6089 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6882 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5004 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.4994 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) -56.9378 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 58.8362 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -59.3367 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 63.2249 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 178.9989 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 60.3931 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -177.0453 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -61.2713 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -172.8002 -DE/DX = -0.0009 ! ! D11 D(1,2,3,11) -51.0176 -DE/DX = -0.0004 ! ! D12 D(1,2,3,12) 64.3658 -DE/DX = -0.0004 ! ! D13 D(13,2,3,4) 64.3852 -DE/DX = -0.0004 ! ! D14 D(13,2,3,11) -173.8323 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -58.4488 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -51.0157 -DE/DX = -0.0004 ! ! D17 D(14,2,3,11) 70.7668 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -173.8497 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5675 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -59.405 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 60.3262 -DE/DX = 0.0002 ! ! D22 D(11,3,4,5) 58.7766 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 178.9391 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -61.3297 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.9968 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 63.1657 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -177.1031 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00896698 RMS(Int)= 0.00637268 Iteration 2 RMS(Cart)= 0.00006564 RMS(Int)= 0.00637259 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637259 Iteration 1 RMS(Cart)= 0.00590545 RMS(Int)= 0.00419503 Iteration 2 RMS(Cart)= 0.00388903 RMS(Int)= 0.00464296 Iteration 3 RMS(Cart)= 0.00256092 RMS(Int)= 0.00533710 Iteration 4 RMS(Cart)= 0.00168628 RMS(Int)= 0.00590915 Iteration 5 RMS(Cart)= 0.00111032 RMS(Int)= 0.00632182 Iteration 6 RMS(Cart)= 0.00073107 RMS(Int)= 0.00660607 Iteration 7 RMS(Cart)= 0.00048135 RMS(Int)= 0.00679795 Iteration 8 RMS(Cart)= 0.00031693 RMS(Int)= 0.00692615 Iteration 9 RMS(Cart)= 0.00020867 RMS(Int)= 0.00701132 Iteration 10 RMS(Cart)= 0.00013739 RMS(Int)= 0.00706772 Iteration 11 RMS(Cart)= 0.00009046 RMS(Int)= 0.00710498 Iteration 12 RMS(Cart)= 0.00005956 RMS(Int)= 0.00712958 Iteration 13 RMS(Cart)= 0.00003921 RMS(Int)= 0.00714579 Iteration 14 RMS(Cart)= 0.00002582 RMS(Int)= 0.00715648 Iteration 15 RMS(Cart)= 0.00001700 RMS(Int)= 0.00716352 Iteration 16 RMS(Cart)= 0.00001119 RMS(Int)= 0.00716816 Iteration 17 RMS(Cart)= 0.00000737 RMS(Int)= 0.00717121 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00717323 Iteration 19 RMS(Cart)= 0.00000319 RMS(Int)= 0.00717455 Iteration 20 RMS(Cart)= 0.00000210 RMS(Int)= 0.00717542 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00717600 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694724 -0.653477 0.411422 2 6 0 0.421069 0.336323 0.749364 3 6 0 1.684085 -0.336145 1.294680 4 6 0 2.695285 0.653403 1.875312 5 1 0 3.581548 0.141876 2.258401 6 1 0 3.028074 1.370712 1.119438 7 1 0 2.258262 1.223524 2.699893 8 1 0 -1.581309 -0.142191 0.028752 9 1 0 -0.372371 -1.370817 -0.348927 10 1 0 -0.995294 -1.223513 1.294975 11 1 0 1.401474 -1.031855 2.093340 12 1 0 2.136227 -0.948796 0.506582 13 1 0 0.684542 0.949027 -0.120145 14 1 0 0.033427 1.031928 1.502747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529347 0.000000 3 C 2.557260 1.531272 0.000000 4 C 3.917024 2.557413 1.529335 0.000000 5 H 4.725508 3.507654 2.181199 1.092648 0.000000 6 H 4.296260 2.829027 2.179536 1.093905 1.764543 7 H 4.180952 2.822582 2.176435 1.093600 1.765210 8 H 1.092649 2.181232 3.507562 4.725676 5.630908 9 H 1.093901 2.179476 2.828604 4.295955 4.971909 10 H 1.093594 2.176433 2.822498 4.180907 4.872367 11 H 2.714050 2.153922 1.096239 2.135785 2.481454 12 H 2.847904 2.156906 1.095843 2.180140 2.519402 13 H 2.180127 1.095842 2.156961 2.848216 3.834269 14 H 2.135833 1.096229 2.153970 2.714328 3.735287 6 7 8 9 10 6 H 0.000000 7 H 1.764119 0.000000 8 H 4.972412 4.872625 0.000000 9 H 4.608156 4.790213 1.764566 0.000000 10 H 4.790439 4.306671 1.765217 1.764127 0.000000 11 H 3.060497 2.487715 3.735107 3.037449 2.533500 12 H 2.559512 3.089414 3.833929 2.683853 3.240904 13 H 2.684497 3.241073 2.519327 2.559508 3.089392 14 H 3.038027 2.533724 2.481651 3.060483 2.487660 11 12 13 14 11 H 0.000000 12 H 1.750589 0.000000 13 H 3.055716 2.470204 0.000000 14 H 2.545497 3.055713 1.750600 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2924445 3.6152677 3.4034162 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4377243344 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.11D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003569 0.000007 -0.008215 Rot= 1.000000 0.000009 0.000012 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508489342 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315955 -0.000328809 -0.003784375 2 6 -0.001732356 0.000361550 0.004473125 3 6 -0.002070230 -0.000364096 0.004331437 4 6 0.001850406 0.000340321 -0.003550139 5 1 0.000051076 0.000005927 -0.000075151 6 1 0.000315366 0.000322361 0.000175639 7 1 -0.000293029 -0.000344790 -0.000232422 8 1 0.000020082 -0.000007588 -0.000088581 9 1 -0.000347308 -0.000324385 -0.000110260 10 1 0.000369702 0.000340968 0.000055367 11 1 -0.001206740 -0.001164018 -0.001032456 12 1 0.001511493 0.001112263 0.000453511 13 1 -0.001363515 -0.001112097 -0.000788056 14 1 0.001579097 0.001162394 0.000172360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473125 RMS 0.001502574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003359172 RMS 0.000903578 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00242 0.00269 0.01381 0.03932 0.03992 Eigenvalues --- 0.04573 0.04604 0.04661 0.05511 0.05542 Eigenvalues --- 0.07177 0.07653 0.08819 0.12294 0.12496 Eigenvalues --- 0.13247 0.13926 0.14041 0.14942 0.16937 Eigenvalues --- 0.19141 0.22395 0.27225 0.29373 0.30135 Eigenvalues --- 0.32411 0.33402 0.33655 0.33825 0.34104 Eigenvalues --- 0.34218 0.34300 0.34478 0.34912 0.35131 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62661432D-04 EMin= 2.41907976D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01479744 RMS(Int)= 0.00018042 Iteration 2 RMS(Cart)= 0.00017099 RMS(Int)= 0.00005200 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005200 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89005 0.00008 0.00000 0.00004 0.00004 2.89009 R2 2.06481 0.00001 0.00000 0.00004 0.00004 2.06485 R3 2.06717 0.00019 0.00000 0.00020 0.00020 2.06737 R4 2.06659 -0.00023 0.00000 -0.00027 -0.00027 2.06632 R5 2.89368 0.00020 0.00000 0.00084 0.00084 2.89453 R6 2.07084 -0.00032 0.00000 -0.00047 -0.00047 2.07037 R7 2.07157 0.00030 0.00000 0.00012 0.00012 2.07169 R8 2.89002 0.00008 0.00000 0.00021 0.00021 2.89024 R9 2.07159 0.00030 0.00000 -0.00008 -0.00008 2.07151 R10 2.07084 -0.00032 0.00000 -0.00031 -0.00031 2.07053 R11 2.06481 0.00001 0.00000 0.00002 0.00002 2.06482 R12 2.06718 0.00019 0.00000 0.00014 0.00014 2.06732 R13 2.06661 -0.00024 0.00000 -0.00023 -0.00023 2.06638 A1 1.94608 0.00001 0.00000 0.00042 0.00042 1.94650 A2 1.94229 0.00078 0.00000 0.00094 0.00094 1.94324 A3 1.93837 -0.00078 0.00000 -0.00153 -0.00153 1.93683 A4 1.87814 -0.00029 0.00000 -0.00047 -0.00047 1.87767 A5 1.87953 0.00028 0.00000 0.00082 0.00082 1.88035 A6 1.87628 -0.00000 0.00000 -0.00018 -0.00017 1.87611 A7 1.97822 0.00017 0.00000 0.00141 0.00132 1.97954 A8 1.94115 -0.00241 0.00000 -0.02159 -0.02155 1.91960 A9 1.88026 0.00231 0.00000 0.02131 0.02133 1.90160 A10 1.90688 0.00106 0.00000 0.00231 0.00222 1.90910 A11 1.90243 -0.00108 0.00000 -0.00248 -0.00260 1.89983 A12 1.84995 -0.00004 0.00000 -0.00054 -0.00042 1.84953 A13 1.97841 0.00016 0.00000 -0.00040 -0.00051 1.97791 A14 1.90235 -0.00108 0.00000 -0.00127 -0.00138 1.90098 A15 1.90681 0.00106 0.00000 0.00299 0.00286 1.90967 A16 1.88020 0.00231 0.00000 0.02212 0.02215 1.90235 A17 1.94118 -0.00241 0.00000 -0.02226 -0.02223 1.91895 A18 1.84992 -0.00004 0.00000 -0.00059 -0.00045 1.84947 A19 1.94605 0.00001 0.00000 0.00036 0.00036 1.94641 A20 1.94239 0.00077 0.00000 0.00043 0.00043 1.94282 A21 1.93838 -0.00078 0.00000 -0.00104 -0.00104 1.93733 A22 1.87810 -0.00028 0.00000 -0.00031 -0.00031 1.87779 A23 1.87952 0.00028 0.00000 0.00056 0.00056 1.88007 A24 1.87626 0.00000 0.00000 0.00003 0.00003 1.87628 D1 3.13822 0.00014 0.00000 0.01033 0.01034 -3.13463 D2 -0.98834 -0.00020 0.00000 -0.00229 -0.00222 -0.99056 D3 1.03191 -0.00021 0.00000 -0.00217 -0.00224 1.02966 D4 -1.04775 0.00031 0.00000 0.01066 0.01067 -1.03708 D5 1.10888 -0.00003 0.00000 -0.00196 -0.00189 1.10699 D6 3.12912 -0.00004 0.00000 -0.00184 -0.00191 3.12721 D7 1.04191 0.00030 0.00000 0.01005 0.01005 1.05196 D8 -3.08465 -0.00004 0.00000 -0.00257 -0.00251 -3.08715 D9 -1.06440 -0.00004 0.00000 -0.00245 -0.00253 -1.06693 D10 -2.95310 -0.00336 0.00000 0.00000 0.00000 -2.95310 D11 -0.85937 -0.00108 0.00000 0.02687 0.02686 -0.83251 D12 1.15468 -0.00114 0.00000 0.02711 0.02713 1.18180 D13 1.15480 -0.00114 0.00000 0.02542 0.02544 1.18023 D14 -3.03466 0.00114 0.00000 0.05229 0.05230 -2.98236 D15 -1.02061 0.00108 0.00000 0.05253 0.05256 -0.96805 D16 -0.85937 -0.00108 0.00000 0.02617 0.02616 -0.83321 D17 1.23436 0.00120 0.00000 0.05304 0.05302 1.28738 D18 -3.03477 0.00114 0.00000 0.05328 0.05328 -2.98149 D19 3.13790 0.00014 0.00000 0.01586 0.01585 -3.12943 D20 -1.04807 0.00031 0.00000 0.01599 0.01599 -1.03209 D21 1.04163 0.00030 0.00000 0.01562 0.01561 1.05724 D22 1.03160 -0.00021 0.00000 0.00240 0.00233 1.03393 D23 3.12881 -0.00004 0.00000 0.00254 0.00247 3.13128 D24 -1.06468 -0.00004 0.00000 0.00216 0.00209 -1.06258 D25 -0.98859 -0.00020 0.00000 0.00223 0.00231 -0.98628 D26 1.10862 -0.00003 0.00000 0.00237 0.00245 1.11107 D27 -3.08486 -0.00004 0.00000 0.00199 0.00207 -3.08279 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.041472 0.001800 NO RMS Displacement 0.014794 0.001200 NO Predicted change in Energy=-1.844003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697191 -0.652587 0.414320 2 6 0 0.420035 0.335576 0.752410 3 6 0 1.682902 -0.337063 1.299114 4 6 0 2.693833 0.653302 1.879117 5 1 0 3.587027 0.144018 2.248890 6 1 0 3.015077 1.379940 1.127062 7 1 0 2.260462 1.212622 2.712813 8 1 0 -1.579193 -0.141356 0.021071 9 1 0 -0.372964 -1.378003 -0.337676 10 1 0 -1.005026 -1.213614 1.300956 11 1 0 1.395653 -1.051715 2.079119 12 1 0 2.152617 -0.929283 0.505920 13 1 0 0.677424 0.927081 -0.133137 14 1 0 0.049639 1.051082 1.495855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529368 0.000000 3 C 2.558761 1.531718 0.000000 4 C 3.917911 2.557455 1.529448 0.000000 5 H 4.728081 3.507988 2.181560 1.092656 0.000000 6 H 4.291864 2.822286 2.179998 1.093977 1.764405 7 H 4.184470 2.828349 2.175694 1.093479 1.765478 8 H 1.092670 2.181567 3.508982 4.726793 5.633333 9 H 1.094007 2.180250 2.826521 4.294837 4.968743 10 H 1.093452 2.175246 2.827243 4.183444 4.881464 11 H 2.703859 2.153268 1.096197 2.152291 2.502143 12 H 2.864674 2.159274 1.095679 2.164062 2.499490 13 H 2.164400 1.095591 2.158793 2.861823 3.840967 14 H 2.151734 1.096290 2.152487 2.701274 3.728664 6 7 8 9 10 6 H 0.000000 7 H 1.764098 0.000000 8 H 4.964360 4.880746 0.000000 9 H 4.607660 4.790799 1.764365 0.000000 10 H 4.787273 4.306202 1.765647 1.763985 0.000000 11 H 3.072766 2.505331 3.730150 3.012535 2.528835 12 H 2.542079 3.077298 3.844777 2.700290 3.268583 13 H 2.694031 3.269094 2.501531 2.541371 3.077310 14 H 3.006323 2.528798 2.499998 3.072602 2.505823 11 12 13 14 11 H 0.000000 12 H 1.750126 0.000000 13 H 3.053778 2.455743 0.000000 14 H 2.563923 3.053577 1.750174 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2951016 3.6134646 3.4017916 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4215486519 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001392 -0.000099 0.003647 Rot= 1.000000 0.000061 0.000076 0.000102 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508677493 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668529 -0.000186991 -0.001483048 2 6 -0.000623892 0.000271737 0.001567501 3 6 -0.000615681 -0.000193408 0.001325408 4 6 0.000662687 0.000069158 -0.001403337 5 1 -0.000011119 -0.000011002 0.000007389 6 1 0.000009036 0.000005808 0.000030893 7 1 -0.000003224 -0.000008172 0.000000026 8 1 0.000023986 0.000016435 0.000025005 9 1 -0.000008969 0.000002213 0.000030874 10 1 -0.000056022 0.000005920 0.000009129 11 1 -0.000047031 -0.000047689 0.000006210 12 1 0.000062518 0.000029481 0.000007784 13 1 -0.000093270 -0.000013967 -0.000096640 14 1 0.000032454 0.000060478 -0.000027194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567501 RMS 0.000493486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383298 RMS 0.000298693 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 54 out of 101 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= -1.88D-04 DEPred=-1.84D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.3113D-01 3.9121D-01 Trust test= 1.02D+00 RLast= 1.30D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00269 0.01369 0.03933 0.03997 Eigenvalues --- 0.04575 0.04594 0.04655 0.05517 0.05538 Eigenvalues --- 0.07187 0.07647 0.08695 0.12297 0.12487 Eigenvalues --- 0.13217 0.13941 0.14060 0.14899 0.16937 Eigenvalues --- 0.19120 0.22431 0.27227 0.29370 0.30134 Eigenvalues --- 0.32415 0.33407 0.33658 0.33825 0.34104 Eigenvalues --- 0.34222 0.34301 0.34478 0.34911 0.35131 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.69204888D-07 EMin= 2.41595985D-03 Quartic linear search produced a step of 0.03982. Iteration 1 RMS(Cart)= 0.00192892 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89009 -0.00004 0.00000 -0.00006 -0.00006 2.89003 R2 2.06485 -0.00002 0.00000 -0.00004 -0.00004 2.06480 R3 2.06737 -0.00003 0.00001 -0.00011 -0.00010 2.06727 R4 2.06632 0.00002 -0.00001 0.00010 0.00008 2.06641 R5 2.89453 0.00011 0.00003 0.00028 0.00032 2.89484 R6 2.07037 0.00005 -0.00002 0.00019 0.00017 2.07054 R7 2.07169 0.00001 0.00000 -0.00003 -0.00003 2.07166 R8 2.89024 -0.00005 0.00001 -0.00025 -0.00024 2.88999 R9 2.07151 0.00005 -0.00000 0.00014 0.00014 2.07165 R10 2.07053 0.00001 -0.00001 0.00003 0.00002 2.07055 R11 2.06482 -0.00000 0.00000 0.00002 0.00002 2.06484 R12 2.06732 -0.00001 0.00001 -0.00006 -0.00006 2.06726 R13 2.06638 -0.00000 -0.00001 0.00001 0.00001 2.06638 A1 1.94650 -0.00006 0.00002 -0.00038 -0.00037 1.94613 A2 1.94324 0.00002 0.00004 -0.00002 0.00002 1.94325 A3 1.93683 0.00004 -0.00006 0.00054 0.00048 1.93731 A4 1.87767 0.00002 -0.00002 0.00016 0.00014 1.87781 A5 1.88035 -0.00002 0.00003 -0.00040 -0.00036 1.87999 A6 1.87611 -0.00001 -0.00001 0.00010 0.00009 1.87620 A7 1.97954 -0.00011 0.00005 -0.00061 -0.00056 1.97898 A8 1.91960 -0.00060 -0.00086 -0.00051 -0.00137 1.91823 A9 1.90160 0.00062 0.00085 0.00014 0.00099 1.90259 A10 1.90910 0.00012 0.00009 0.00032 0.00041 1.90951 A11 1.89983 0.00002 -0.00010 0.00075 0.00064 1.90047 A12 1.84953 -0.00003 -0.00002 -0.00004 -0.00005 1.84948 A13 1.97791 0.00013 -0.00002 0.00089 0.00087 1.97878 A14 1.90098 -0.00009 -0.00005 -0.00026 -0.00032 1.90066 A15 1.90967 0.00002 0.00011 -0.00014 -0.00003 1.90963 A16 1.90235 0.00053 0.00088 -0.00049 0.00039 1.90274 A17 1.91895 -0.00062 -0.00089 -0.00003 -0.00092 1.91804 A18 1.84947 0.00002 -0.00002 -0.00003 -0.00005 1.84942 A19 1.94641 -0.00002 0.00001 -0.00036 -0.00035 1.94606 A20 1.94282 0.00005 0.00002 0.00028 0.00030 1.94311 A21 1.93733 -0.00002 -0.00004 0.00023 0.00019 1.93752 A22 1.87779 -0.00000 -0.00001 0.00006 0.00005 1.87783 A23 1.88007 0.00001 0.00002 -0.00018 -0.00016 1.87991 A24 1.87628 -0.00001 0.00000 -0.00004 -0.00004 1.87625 D1 -3.13463 0.00025 0.00041 0.00386 0.00427 -3.13035 D2 -0.99056 -0.00012 -0.00009 0.00346 0.00338 -0.98718 D3 1.02966 -0.00014 -0.00009 0.00321 0.00311 1.03278 D4 -1.03708 0.00026 0.00042 0.00379 0.00421 -1.03287 D5 1.10699 -0.00012 -0.00008 0.00339 0.00331 1.11030 D6 3.12721 -0.00013 -0.00008 0.00313 0.00305 3.13026 D7 1.05196 0.00028 0.00040 0.00426 0.00466 1.05662 D8 -3.08715 -0.00009 -0.00010 0.00386 0.00376 -3.08339 D9 -1.06693 -0.00011 -0.00010 0.00360 0.00350 -1.06343 D10 -2.95310 -0.00138 0.00000 0.00000 0.00000 -2.95310 D11 -0.83251 -0.00068 0.00107 -0.00021 0.00085 -0.83165 D12 1.18180 -0.00069 0.00108 -0.00048 0.00061 1.18241 D13 1.18023 -0.00062 0.00101 0.00085 0.00187 1.18210 D14 -2.98236 0.00009 0.00208 0.00064 0.00272 -2.97964 D15 -0.96805 0.00007 0.00209 0.00038 0.00247 -0.96557 D16 -0.83321 -0.00066 0.00104 0.00032 0.00136 -0.83185 D17 1.28738 0.00005 0.00211 0.00010 0.00221 1.28959 D18 -2.98149 0.00004 0.00212 -0.00016 0.00196 -2.97953 D19 -3.12943 0.00022 0.00063 -0.00041 0.00022 -3.12921 D20 -1.03209 0.00023 0.00064 -0.00039 0.00025 -1.03184 D21 1.05724 0.00024 0.00062 -0.00009 0.00053 1.05777 D22 1.03393 -0.00014 0.00009 -0.00033 -0.00024 1.03370 D23 3.13128 -0.00012 0.00010 -0.00031 -0.00021 3.13107 D24 -1.06258 -0.00012 0.00008 -0.00001 0.00007 -1.06251 D25 -0.98628 -0.00012 0.00009 0.00001 0.00011 -0.98617 D26 1.11107 -0.00011 0.00010 0.00003 0.00014 1.11121 D27 -3.08279 -0.00010 0.00008 0.00033 0.00042 -3.08238 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005834 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-7.546408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697042 -0.652917 0.414708 2 6 0 0.419325 0.336163 0.752822 3 6 0 1.682816 -0.336333 1.298726 4 6 0 2.694216 0.653021 1.879299 5 1 0 3.587350 0.142749 2.247881 6 1 0 3.015388 1.380607 1.128175 7 1 0 2.261713 1.211345 2.714115 8 1 0 -1.577912 -0.142423 0.018043 9 1 0 -0.371055 -1.380256 -0.334589 10 1 0 -1.007607 -1.211597 1.301929 11 1 0 1.395724 -1.052230 2.077750 12 1 0 2.152856 -0.927315 0.504787 13 1 0 0.675414 0.927004 -0.133655 14 1 0 0.049109 1.052181 1.495843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529338 0.000000 3 C 2.558406 1.531885 0.000000 4 C 3.918052 2.558218 1.529318 0.000000 5 H 4.727539 3.508418 2.181207 1.092666 0.000000 6 H 4.292597 2.823348 2.180073 1.093947 1.764419 7 H 4.185329 2.829665 2.175719 1.093482 1.765385 8 H 1.092648 2.181261 3.508575 4.727376 5.633244 9 H 1.093954 2.180197 2.824161 4.293181 4.965649 10 H 1.093497 2.175596 2.829218 4.184931 4.882900 11 H 2.702744 2.153236 1.096270 2.152521 2.502029 12 H 2.864494 2.159405 1.095690 2.163288 2.498237 13 H 2.163444 1.095681 2.159305 2.864020 3.842674 14 H 2.152429 1.096275 2.153097 2.702399 3.729850 6 7 8 9 10 6 H 0.000000 7 H 1.764052 0.000000 8 H 4.964918 4.883054 0.000000 9 H 4.607607 4.789829 1.764393 0.000000 10 H 4.788967 4.307363 1.765431 1.764039 0.000000 11 H 3.073060 2.505727 3.729967 3.008070 2.530473 12 H 2.541471 3.076824 3.843385 2.698117 3.271816 13 H 2.696933 3.272154 2.498833 2.541441 3.076862 14 H 3.006968 2.530838 2.501632 3.073071 2.505782 11 12 13 14 11 H 0.000000 12 H 1.750162 0.000000 13 H 3.053937 2.455391 0.000000 14 H 2.565255 3.053907 1.750197 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2950968 3.6130292 3.4014133 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4174420684 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000299 0.000336 0.000377 Rot= 1.000000 -0.000065 -0.000055 -0.000034 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508678303 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533683 -0.000137727 -0.001337543 2 6 -0.000484517 0.000221218 0.001368863 3 6 -0.000654224 -0.000219875 0.001262539 4 6 0.000637968 0.000111518 -0.001288875 5 1 -0.000003851 0.000003772 0.000002647 6 1 0.000002109 0.000003205 0.000003844 7 1 -0.000009588 0.000002135 0.000000910 8 1 -0.000004383 0.000005774 0.000003454 9 1 0.000006343 0.000003100 0.000006737 10 1 -0.000007336 0.000001340 -0.000003825 11 1 -0.000004781 0.000000639 0.000000749 12 1 -0.000009298 -0.000002314 -0.000007059 13 1 -0.000005538 0.000003086 -0.000006088 14 1 0.000003413 0.000004129 -0.000006353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368863 RMS 0.000447267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299299 RMS 0.000277894 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.11D-07 DEPred=-7.55D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.27D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00242 0.00261 0.01383 0.03893 0.03964 Eigenvalues --- 0.04570 0.04603 0.04642 0.05513 0.05540 Eigenvalues --- 0.07218 0.07569 0.08781 0.12297 0.12488 Eigenvalues --- 0.13073 0.13916 0.14102 0.14943 0.16948 Eigenvalues --- 0.18556 0.22392 0.27306 0.29361 0.30131 Eigenvalues --- 0.32423 0.33402 0.33657 0.33819 0.34104 Eigenvalues --- 0.34225 0.34291 0.34475 0.34920 0.35149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.80479561D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10109 -0.10109 Iteration 1 RMS(Cart)= 0.00029096 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89003 -0.00001 -0.00001 -0.00001 -0.00002 2.89001 R2 2.06480 0.00001 -0.00000 0.00002 0.00001 2.06482 R3 2.06727 -0.00001 -0.00001 -0.00001 -0.00002 2.06726 R4 2.06641 -0.00000 0.00001 -0.00001 -0.00000 2.06641 R5 2.89484 0.00000 0.00003 -0.00001 0.00002 2.89486 R6 2.07054 0.00001 0.00002 0.00000 0.00002 2.07056 R7 2.07166 -0.00000 -0.00000 -0.00001 -0.00002 2.07164 R8 2.88999 0.00001 -0.00002 0.00002 -0.00000 2.88999 R9 2.07165 0.00000 0.00001 -0.00000 0.00001 2.07166 R10 2.07055 0.00000 0.00000 0.00000 0.00000 2.07056 R11 2.06484 -0.00000 0.00000 -0.00001 -0.00001 2.06483 R12 2.06726 0.00000 -0.00001 0.00000 -0.00000 2.06726 R13 2.06638 0.00001 0.00000 0.00002 0.00002 2.06640 A1 1.94613 -0.00001 -0.00004 0.00003 -0.00001 1.94613 A2 1.94325 -0.00001 0.00000 -0.00007 -0.00007 1.94318 A3 1.93731 0.00001 0.00005 0.00001 0.00006 1.93737 A4 1.87781 0.00001 0.00001 0.00005 0.00007 1.87787 A5 1.87999 -0.00000 -0.00004 -0.00002 -0.00006 1.87993 A6 1.87620 0.00000 0.00001 -0.00000 0.00001 1.87621 A7 1.97898 -0.00003 -0.00006 -0.00011 -0.00017 1.97881 A8 1.91823 -0.00052 -0.00014 0.00006 -0.00008 1.91816 A9 1.90259 0.00054 0.00010 0.00003 0.00013 1.90272 A10 1.90951 0.00003 0.00004 0.00002 0.00006 1.90957 A11 1.90047 -0.00001 0.00006 0.00002 0.00009 1.90055 A12 1.84948 -0.00001 -0.00001 -0.00002 -0.00002 1.84946 A13 1.97878 0.00001 0.00009 0.00000 0.00009 1.97887 A14 1.90066 -0.00002 -0.00003 -0.00007 -0.00010 1.90056 A15 1.90963 0.00001 -0.00000 -0.00007 -0.00007 1.90956 A16 1.90274 0.00052 0.00004 -0.00006 -0.00002 1.90273 A17 1.91804 -0.00051 -0.00009 0.00018 0.00009 1.91813 A18 1.84942 0.00000 -0.00000 0.00001 0.00000 1.84942 A19 1.94606 0.00000 -0.00004 0.00007 0.00003 1.94609 A20 1.94311 0.00001 0.00003 0.00004 0.00007 1.94319 A21 1.93752 -0.00001 0.00002 -0.00012 -0.00010 1.93742 A22 1.87783 -0.00000 0.00000 0.00002 0.00002 1.87786 A23 1.87991 0.00000 -0.00002 0.00002 0.00000 1.87991 A24 1.87625 -0.00000 -0.00000 -0.00002 -0.00003 1.87622 D1 -3.13035 0.00024 0.00043 0.00007 0.00050 -3.12985 D2 -0.98718 -0.00012 0.00034 0.00006 0.00040 -0.98678 D3 1.03278 -0.00012 0.00031 0.00009 0.00041 1.03319 D4 -1.03287 0.00024 0.00043 0.00011 0.00054 -1.03233 D5 1.11030 -0.00012 0.00034 0.00010 0.00044 1.11074 D6 3.13026 -0.00012 0.00031 0.00013 0.00044 3.13070 D7 1.05662 0.00024 0.00047 0.00007 0.00054 1.05716 D8 -3.08339 -0.00012 0.00038 0.00006 0.00044 -3.08295 D9 -1.06343 -0.00012 0.00035 0.00009 0.00045 -1.06299 D10 -2.95310 -0.00130 0.00000 0.00000 0.00000 -2.95310 D11 -0.83165 -0.00064 0.00009 -0.00012 -0.00003 -0.83169 D12 1.18241 -0.00065 0.00006 -0.00019 -0.00013 1.18228 D13 1.18210 -0.00063 0.00019 -0.00002 0.00017 1.18227 D14 -2.97964 0.00002 0.00028 -0.00014 0.00014 -2.97950 D15 -0.96557 0.00001 0.00025 -0.00021 0.00004 -0.96553 D16 -0.83185 -0.00064 0.00014 -0.00002 0.00012 -0.83174 D17 1.28959 0.00002 0.00022 -0.00014 0.00008 1.28968 D18 -2.97953 0.00001 0.00020 -0.00021 -0.00001 -2.97954 D19 -3.12921 0.00023 0.00002 -0.00066 -0.00064 -3.12985 D20 -1.03184 0.00024 0.00003 -0.00056 -0.00054 -1.03237 D21 1.05777 0.00024 0.00005 -0.00064 -0.00059 1.05717 D22 1.03370 -0.00012 -0.00002 -0.00053 -0.00056 1.03314 D23 3.13107 -0.00011 -0.00002 -0.00043 -0.00046 3.13061 D24 -1.06251 -0.00012 0.00001 -0.00052 -0.00051 -1.06302 D25 -0.98617 -0.00013 0.00001 -0.00061 -0.00060 -0.98677 D26 1.11121 -0.00012 0.00001 -0.00051 -0.00050 1.11070 D27 -3.08238 -0.00013 0.00004 -0.00060 -0.00055 -3.08293 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.497057D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5319 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5293 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0957 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5051 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3403 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9998 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5904 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7153 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4983 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3872 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9067 -DE/DX = -0.0005 ! ! A9 A(1,2,14) 109.0104 -DE/DX = 0.0005 ! ! A10 A(3,2,13) 109.4067 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8888 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9672 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.3755 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8999 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.414 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0192 -DE/DX = 0.0005 ! ! A17 A(4,3,12) 109.8953 -DE/DX = -0.0005 ! ! A18 A(11,3,12) 105.9639 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.501 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3322 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0119 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5919 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7111 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5011 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.3559 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) -56.5613 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 59.1737 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -59.179 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 63.6156 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 179.3507 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 60.5401 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -176.6653 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -60.9302 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -169.2002 -DE/DX = -0.0013 ! ! D11 D(1,2,3,11) -47.6503 -DE/DX = -0.0006 ! ! D12 D(1,2,3,12) 67.747 -DE/DX = -0.0006 ! ! D13 D(13,2,3,4) 67.7295 -DE/DX = -0.0006 ! ! D14 D(13,2,3,11) -170.7207 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -55.3233 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -47.6617 -DE/DX = -0.0006 ! ! D17 D(14,2,3,11) 73.8881 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -170.7146 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.2905 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -59.1199 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 60.6055 -DE/DX = 0.0002 ! ! D22 D(11,3,4,5) 59.2265 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 179.3971 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -60.8775 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.5032 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 63.6674 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -176.6072 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00897405 RMS(Int)= 0.00637256 Iteration 2 RMS(Cart)= 0.00006548 RMS(Int)= 0.00637247 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637247 Iteration 1 RMS(Cart)= 0.00591114 RMS(Int)= 0.00419491 Iteration 2 RMS(Cart)= 0.00389319 RMS(Int)= 0.00464285 Iteration 3 RMS(Cart)= 0.00256385 RMS(Int)= 0.00533696 Iteration 4 RMS(Cart)= 0.00168829 RMS(Int)= 0.00590900 Iteration 5 RMS(Cart)= 0.00111168 RMS(Int)= 0.00632164 Iteration 6 RMS(Cart)= 0.00073199 RMS(Int)= 0.00660589 Iteration 7 RMS(Cart)= 0.00048196 RMS(Int)= 0.00679776 Iteration 8 RMS(Cart)= 0.00031734 RMS(Int)= 0.00692595 Iteration 9 RMS(Cart)= 0.00020894 RMS(Int)= 0.00701112 Iteration 10 RMS(Cart)= 0.00013757 RMS(Int)= 0.00706752 Iteration 11 RMS(Cart)= 0.00009058 RMS(Int)= 0.00710478 Iteration 12 RMS(Cart)= 0.00005964 RMS(Int)= 0.00712937 Iteration 13 RMS(Cart)= 0.00003927 RMS(Int)= 0.00714559 Iteration 14 RMS(Cart)= 0.00002585 RMS(Int)= 0.00715627 Iteration 15 RMS(Cart)= 0.00001702 RMS(Int)= 0.00716332 Iteration 16 RMS(Cart)= 0.00001121 RMS(Int)= 0.00716795 Iteration 17 RMS(Cart)= 0.00000738 RMS(Int)= 0.00717101 Iteration 18 RMS(Cart)= 0.00000486 RMS(Int)= 0.00717302 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00717434 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717522 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717579 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699605 -0.651258 0.428829 2 6 0 0.430693 0.335435 0.725277 3 6 0 1.695059 -0.335375 1.271261 4 6 0 2.685880 0.651244 1.890812 5 1 0 3.574918 0.141362 2.269692 6 1 0 3.017348 1.394475 1.159703 7 1 0 2.231005 1.191399 2.725749 8 1 0 -1.585025 -0.141461 0.041473 9 1 0 -0.394629 -1.394486 -0.313722 10 1 0 -0.995401 -1.191422 1.332453 11 1 0 1.409536 -1.051184 2.050950 12 1 0 2.164613 -0.926069 0.476818 13 1 0 0.687023 0.926166 -0.161216 14 1 0 0.058881 1.051175 1.467756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529385 0.000000 3 C 2.558103 1.531897 0.000000 4 C 3.910936 2.558140 1.529375 0.000000 5 H 4.721077 3.508423 2.181286 1.092665 0.000000 6 H 4.305222 2.828617 2.180200 1.093976 1.764441 7 H 4.154479 2.824126 2.175732 1.093525 1.765409 8 H 1.092660 2.181315 3.508409 4.721130 5.627607 9 H 1.093975 2.180207 2.828548 4.305173 4.978971 10 H 1.093531 2.175706 2.824029 4.154397 4.852066 11 H 2.690667 2.153660 1.096275 2.133767 2.481711 12 H 2.877771 2.158612 1.095692 2.181517 2.518485 13 H 2.181549 1.095691 2.158614 2.877818 3.855537 14 H 2.133764 1.096267 2.153650 2.690733 3.719324 6 7 8 9 10 6 H 0.000000 7 H 1.764107 0.000000 8 H 4.979094 4.852210 0.000000 9 H 4.646597 4.776938 1.764448 0.000000 10 H 4.776909 4.246034 1.765419 1.764102 0.000000 11 H 3.059514 2.481803 3.719273 2.994084 2.513887 12 H 2.564842 3.089623 3.855505 2.719206 3.284541 13 H 2.719293 3.284630 2.518554 2.564889 3.089624 14 H 2.994207 2.514026 2.481752 3.059508 2.481745 11 12 13 14 11 H 0.000000 12 H 1.750339 0.000000 13 H 3.053787 2.453800 0.000000 14 H 2.565988 3.053778 1.750354 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1012717 3.6184054 3.4117604 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4393859492 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.43D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003464 0.000180 -0.008099 Rot= 1.000000 -0.000026 -0.000017 0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508213171 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001388377 -0.000496319 -0.004217642 2 6 -0.001814702 0.000605510 0.004908546 3 6 -0.002328636 -0.000611250 0.004685169 4 6 0.002128270 0.000500020 -0.003898049 5 1 0.000053447 0.000008044 -0.000067592 6 1 0.000303509 0.000317297 0.000189176 7 1 -0.000286605 -0.000339808 -0.000244109 8 1 0.000010973 -0.000006327 -0.000086172 9 1 -0.000347715 -0.000317540 -0.000092610 10 1 0.000370112 0.000338228 0.000037686 11 1 -0.001167622 -0.001164831 -0.001086803 12 1 0.001491762 0.001117089 0.000506453 13 1 -0.001393409 -0.001116179 -0.000738841 14 1 0.001592238 0.001166067 0.000104786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908546 RMS 0.001630744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003761465 RMS 0.000973811 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00242 0.00261 0.01384 0.03884 0.03963 Eigenvalues --- 0.04571 0.04617 0.04649 0.05513 0.05540 Eigenvalues --- 0.07213 0.07574 0.08789 0.12298 0.12501 Eigenvalues --- 0.13098 0.13905 0.14105 0.14945 0.16947 Eigenvalues --- 0.18578 0.22355 0.27302 0.29364 0.30135 Eigenvalues --- 0.32423 0.33401 0.33655 0.33819 0.34104 Eigenvalues --- 0.34225 0.34290 0.34476 0.34922 0.35149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66582693D-04 EMin= 2.42201173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01468662 RMS(Int)= 0.00018137 Iteration 2 RMS(Cart)= 0.00017160 RMS(Int)= 0.00005267 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005267 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89012 0.00010 0.00000 -0.00012 -0.00012 2.89000 R2 2.06483 0.00002 0.00000 0.00020 0.00020 2.06503 R3 2.06731 0.00018 0.00000 -0.00003 -0.00003 2.06728 R4 2.06647 -0.00024 0.00000 -0.00025 -0.00025 2.06622 R5 2.89486 0.00027 0.00000 0.00133 0.00133 2.89620 R6 2.07056 -0.00033 0.00000 -0.00024 -0.00024 2.07031 R7 2.07165 0.00029 0.00000 -0.00006 -0.00006 2.07158 R8 2.89010 0.00011 0.00000 0.00021 0.00021 2.89031 R9 2.07166 0.00029 0.00000 0.00005 0.00005 2.07171 R10 2.07056 -0.00033 0.00000 -0.00029 -0.00029 2.07027 R11 2.06484 0.00002 0.00000 -0.00009 -0.00009 2.06475 R12 2.06732 0.00018 0.00000 0.00010 0.00010 2.06741 R13 2.06646 -0.00024 0.00000 -0.00003 -0.00003 2.06643 A1 1.94614 0.00001 0.00000 0.00016 0.00016 1.94630 A2 1.94319 0.00077 0.00000 0.00020 0.00020 1.94339 A3 1.93737 -0.00077 0.00000 -0.00073 -0.00073 1.93665 A4 1.87785 -0.00028 0.00000 0.00032 0.00032 1.87817 A5 1.87991 0.00028 0.00000 0.00008 0.00008 1.87999 A6 1.87623 -0.00000 0.00000 -0.00001 -0.00001 1.87622 A7 1.97856 0.00021 0.00000 -0.00028 -0.00038 1.97818 A8 1.94325 -0.00259 0.00000 -0.02250 -0.02246 1.92079 A9 1.87742 0.00246 0.00000 0.02259 0.02262 1.90004 A10 1.90854 0.00106 0.00000 0.00326 0.00313 1.91167 A11 1.90121 -0.00108 0.00000 -0.00143 -0.00154 1.89967 A12 1.84971 -0.00005 0.00000 -0.00101 -0.00087 1.84884 A13 1.97862 0.00020 0.00000 0.00099 0.00090 1.97951 A14 1.90122 -0.00108 0.00000 -0.00246 -0.00257 1.89865 A15 1.90854 0.00106 0.00000 0.00229 0.00219 1.91073 A16 1.87742 0.00246 0.00000 0.02165 0.02168 1.89910 A17 1.94322 -0.00258 0.00000 -0.02121 -0.02117 1.92204 A18 1.84968 -0.00005 0.00000 -0.00074 -0.00062 1.84906 A19 1.94610 0.00001 0.00000 0.00056 0.00056 1.94666 A20 1.94319 0.00076 0.00000 0.00130 0.00130 1.94449 A21 1.93743 -0.00078 0.00000 -0.00207 -0.00207 1.93536 A22 1.87783 -0.00028 0.00000 -0.00003 -0.00004 1.87780 A23 1.87990 0.00028 0.00000 0.00051 0.00051 1.88040 A24 1.87624 0.00000 0.00000 -0.00025 -0.00025 1.87599 D1 -3.14143 0.00021 0.00000 0.01542 0.01542 -3.12602 D2 -0.98072 -0.00024 0.00000 0.00195 0.00203 -0.97868 D3 1.03871 -0.00025 0.00000 0.00184 0.00177 1.04048 D4 -1.04393 0.00038 0.00000 0.01607 0.01606 -1.02787 D5 1.11678 -0.00007 0.00000 0.00260 0.00268 1.11946 D6 3.13621 -0.00008 0.00000 0.00249 0.00242 3.13863 D7 1.04559 0.00038 0.00000 0.01571 0.01570 1.06129 D8 -3.07688 -0.00008 0.00000 0.00224 0.00232 -3.07456 D9 -1.05745 -0.00008 0.00000 0.00213 0.00205 -1.05539 D10 -2.89027 -0.00376 0.00000 0.00000 0.00000 -2.89027 D11 -0.80071 -0.00127 0.00000 0.02630 0.02629 -0.77443 D12 1.21337 -0.00134 0.00000 0.02531 0.02533 1.23869 D13 1.21336 -0.00134 0.00000 0.02719 0.02721 1.24057 D14 -2.98027 0.00115 0.00000 0.05349 0.05349 -2.92677 D15 -0.96619 0.00108 0.00000 0.05250 0.05253 -0.91365 D16 -0.80076 -0.00127 0.00000 0.02739 0.02738 -0.77338 D17 1.28880 0.00122 0.00000 0.05370 0.05367 1.34247 D18 -2.98031 0.00115 0.00000 0.05271 0.05271 -2.92760 D19 -3.14143 0.00021 0.00000 0.00844 0.00844 -3.13299 D20 -1.04398 0.00038 0.00000 0.00966 0.00966 -1.03431 D21 1.04560 0.00038 0.00000 0.00882 0.00882 1.05443 D22 1.03867 -0.00025 0.00000 -0.00399 -0.00406 1.03461 D23 3.13612 -0.00008 0.00000 -0.00277 -0.00284 3.13328 D24 -1.05748 -0.00008 0.00000 -0.00361 -0.00368 -1.06116 D25 -0.98071 -0.00024 0.00000 -0.00434 -0.00427 -0.98498 D26 1.11675 -0.00007 0.00000 -0.00312 -0.00305 1.11370 D27 -3.07686 -0.00008 0.00000 -0.00396 -0.00389 -3.08075 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.041291 0.001800 NO RMS Displacement 0.014682 0.001200 NO Predicted change in Energy=-1.864378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701402 -0.650963 0.432535 2 6 0 0.428304 0.336228 0.729258 3 6 0 1.693844 -0.335027 1.273954 4 6 0 2.685574 0.650299 1.894389 5 1 0 3.578639 0.141031 2.264379 6 1 0 3.010201 1.401020 1.167799 7 1 0 2.232437 1.181771 2.735796 8 1 0 -1.582182 -0.143372 0.031642 9 1 0 -0.391233 -1.402990 -0.298897 10 1 0 -1.006433 -1.180403 1.339269 11 1 0 1.404278 -1.070586 2.033549 12 1 0 2.178888 -0.904219 0.473354 13 1 0 0.675522 0.906452 -0.172953 14 1 0 0.073856 1.070761 1.461759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529322 0.000000 3 C 2.558321 1.532603 0.000000 4 C 3.911765 2.559578 1.529488 0.000000 5 H 4.722464 3.509888 2.181748 1.092617 0.000000 6 H 4.304328 2.827064 2.181266 1.094028 1.764422 7 H 4.155880 2.827726 2.174337 1.093510 1.765683 8 H 1.092765 2.181453 3.508906 4.723714 5.630282 9 H 1.093957 2.180280 2.821693 4.300376 4.971345 10 H 1.093397 2.175029 2.830269 4.158190 4.860545 11 H 2.678287 2.152400 1.096303 2.150007 2.499829 12 H 2.891691 2.160727 1.095540 2.166240 2.501923 13 H 2.165197 1.095562 2.161433 2.894793 3.867111 14 H 2.150502 1.096234 2.153108 2.680491 3.713773 6 7 8 9 10 6 H 0.000000 7 H 1.763973 0.000000 8 H 4.976542 4.860018 0.000000 9 H 4.645795 4.772211 1.764724 0.000000 10 H 4.777707 4.245048 1.765448 1.763973 0.000000 11 H 3.072026 2.500422 3.712991 2.962205 2.511098 12 H 2.547049 3.077802 3.862595 2.729591 3.312454 13 H 2.737323 3.310681 2.498243 2.547027 3.077458 14 H 2.969445 2.508978 2.502361 3.071751 2.499953 11 12 13 14 11 H 0.000000 12 H 1.749830 0.000000 13 H 3.050970 2.440564 0.000000 14 H 2.585022 3.051008 1.749652 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.0996056 3.6166278 3.4100131 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4201511158 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001998 0.000820 0.004268 Rot= 1.000000 -0.000132 -0.000100 0.000037 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508403222 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556171 -0.000100121 -0.001812335 2 6 -0.000568010 0.000420448 0.001804080 3 6 -0.000943660 -0.000397025 0.001772204 4 6 0.000724484 0.000247005 -0.001732407 5 1 0.000019334 -0.000033395 -0.000019715 6 1 -0.000016856 -0.000021640 -0.000007882 7 1 0.000068585 -0.000024269 -0.000005537 8 1 0.000051332 -0.000043229 -0.000018680 9 1 -0.000055377 -0.000025422 -0.000041510 10 1 0.000029394 -0.000006579 0.000029898 11 1 0.000025768 -0.000049835 -0.000027257 12 1 0.000145206 0.000074930 0.000062776 13 1 -0.000030302 -0.000066976 -0.000023974 14 1 -0.000006069 0.000026109 0.000020341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812335 RMS 0.000601501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001763246 RMS 0.000380210 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 55 out of 101 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= -1.90D-04 DEPred=-1.86D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.3113D-01 3.9307D-01 Trust test= 1.02D+00 RLast= 1.31D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00261 0.01357 0.03893 0.03965 Eigenvalues --- 0.04572 0.04608 0.04644 0.05519 0.05536 Eigenvalues --- 0.07234 0.07581 0.08721 0.12297 0.12496 Eigenvalues --- 0.13081 0.13916 0.14113 0.14906 0.16953 Eigenvalues --- 0.18566 0.22383 0.27303 0.29366 0.30119 Eigenvalues --- 0.32395 0.33402 0.33657 0.33818 0.34104 Eigenvalues --- 0.34227 0.34292 0.34475 0.34923 0.35148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62698794D-06 EMin= 2.42270682D-03 Quartic linear search produced a step of 0.03927. Iteration 1 RMS(Cart)= 0.00228497 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89000 0.00004 -0.00000 0.00010 0.00009 2.89009 R2 2.06503 -0.00005 0.00001 -0.00015 -0.00014 2.06488 R3 2.06728 0.00003 -0.00000 0.00009 0.00009 2.06737 R4 2.06622 0.00002 -0.00001 0.00006 0.00005 2.06627 R5 2.89620 0.00012 0.00005 0.00023 0.00029 2.89649 R6 2.07031 -0.00002 -0.00001 -0.00004 -0.00005 2.07026 R7 2.07158 0.00003 -0.00000 0.00009 0.00009 2.07167 R8 2.89031 -0.00009 0.00001 -0.00018 -0.00017 2.89014 R9 2.07171 0.00001 0.00000 -0.00005 -0.00005 2.07166 R10 2.07027 -0.00002 -0.00001 -0.00000 -0.00001 2.07026 R11 2.06475 0.00002 -0.00000 0.00008 0.00008 2.06482 R12 2.06741 -0.00001 0.00000 -0.00004 -0.00004 2.06738 R13 2.06643 -0.00004 -0.00000 -0.00013 -0.00013 2.06631 A1 1.94630 0.00001 0.00001 -0.00019 -0.00018 1.94611 A2 1.94339 0.00008 0.00001 0.00046 0.00046 1.94385 A3 1.93665 -0.00006 -0.00003 -0.00001 -0.00004 1.93661 A4 1.87817 -0.00006 0.00001 -0.00047 -0.00046 1.87771 A5 1.87999 0.00003 0.00000 0.00022 0.00023 1.88022 A6 1.87622 -0.00001 -0.00000 -0.00002 -0.00002 1.87620 A7 1.97818 0.00017 -0.00001 0.00100 0.00098 1.97916 A8 1.92079 -0.00077 -0.00088 -0.00005 -0.00093 1.91986 A9 1.90004 0.00064 0.00089 -0.00082 0.00007 1.90011 A10 1.91167 -0.00001 0.00012 -0.00055 -0.00043 1.91124 A11 1.89967 -0.00007 -0.00006 0.00017 0.00010 1.89978 A12 1.84884 0.00004 -0.00003 0.00020 0.00017 1.84901 A13 1.97951 -0.00002 0.00004 -0.00027 -0.00023 1.97928 A14 1.89865 0.00001 -0.00010 0.00110 0.00099 1.89964 A15 1.91073 0.00012 0.00009 0.00028 0.00036 1.91110 A16 1.89910 0.00073 0.00085 -0.00000 0.00085 1.89995 A17 1.92204 -0.00081 -0.00083 -0.00110 -0.00193 1.92011 A18 1.84906 -0.00001 -0.00002 0.00004 0.00002 1.84908 A19 1.94666 -0.00005 0.00002 -0.00047 -0.00045 1.94622 A20 1.94449 -0.00004 0.00005 -0.00052 -0.00047 1.94402 A21 1.93536 0.00009 -0.00008 0.00101 0.00093 1.93629 A22 1.87780 0.00002 -0.00000 -0.00011 -0.00011 1.87768 A23 1.88040 -0.00001 0.00002 -0.00010 -0.00008 1.88032 A24 1.87599 -0.00000 -0.00001 0.00019 0.00018 1.87617 D1 -3.12602 0.00032 0.00061 -0.00090 -0.00029 -3.12631 D2 -0.97868 -0.00015 0.00008 -0.00093 -0.00085 -0.97954 D3 1.04048 -0.00016 0.00007 -0.00119 -0.00112 1.03936 D4 -1.02787 0.00031 0.00063 -0.00132 -0.00069 -1.02856 D5 1.11946 -0.00016 0.00011 -0.00136 -0.00125 1.11822 D6 3.13863 -0.00017 0.00010 -0.00161 -0.00152 3.13711 D7 1.06129 0.00031 0.00062 -0.00104 -0.00043 1.06086 D8 -3.07456 -0.00015 0.00009 -0.00108 -0.00099 -3.07555 D9 -1.05539 -0.00017 0.00008 -0.00134 -0.00126 -1.05665 D10 -2.89027 -0.00176 0.00000 0.00000 0.00000 -2.89027 D11 -0.77443 -0.00085 0.00103 0.00060 0.00163 -0.77279 D12 1.23869 -0.00079 0.00099 0.00141 0.00240 1.24110 D13 1.24057 -0.00088 0.00107 -0.00023 0.00084 1.24140 D14 -2.92677 0.00004 0.00210 0.00037 0.00247 -2.92431 D15 -0.91365 0.00010 0.00206 0.00117 0.00324 -0.91042 D16 -0.77338 -0.00088 0.00108 -0.00026 0.00082 -0.77256 D17 1.34247 0.00004 0.00211 0.00034 0.00245 1.34492 D18 -2.92760 0.00010 0.00207 0.00115 0.00322 -2.92438 D19 -3.13299 0.00035 0.00033 0.00544 0.00577 -3.12722 D20 -1.03431 0.00032 0.00038 0.00462 0.00500 -1.02932 D21 1.05443 0.00035 0.00035 0.00519 0.00553 1.05996 D22 1.03461 -0.00016 -0.00016 0.00422 0.00405 1.03866 D23 3.13328 -0.00020 -0.00011 0.00340 0.00328 3.13657 D24 -1.06116 -0.00017 -0.00014 0.00397 0.00382 -1.05734 D25 -0.98498 -0.00012 -0.00017 0.00478 0.00462 -0.98036 D26 1.11370 -0.00015 -0.00012 0.00397 0.00385 1.11754 D27 -3.08075 -0.00012 -0.00015 0.00453 0.00438 -3.07636 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007891 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-1.076058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702029 -0.650659 0.432289 2 6 0 0.428615 0.335537 0.728996 3 6 0 1.693881 -0.335435 1.275105 4 6 0 2.685196 0.650582 1.894876 5 1 0 3.580486 0.142037 2.260580 6 1 0 3.006025 1.403236 1.168628 7 1 0 2.234305 1.179476 2.739024 8 1 0 -1.581950 -0.142217 0.030796 9 1 0 -0.392906 -1.403397 -0.298923 10 1 0 -1.007887 -1.179403 1.339182 11 1 0 1.404729 -1.071558 2.034273 12 1 0 2.180838 -0.903677 0.475001 13 1 0 0.676684 0.903906 -0.174118 14 1 0 0.074308 1.071571 1.460125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529371 0.000000 3 C 2.559314 1.532754 0.000000 4 C 3.912248 2.559431 1.529396 0.000000 5 H 4.723446 3.509627 2.181380 1.092658 0.000000 6 H 4.302365 2.824234 2.180833 1.094008 1.764366 7 H 4.158422 2.830717 2.174872 1.093442 1.765613 8 H 1.092690 2.181308 3.509516 4.723543 5.630584 9 H 1.094004 2.180690 2.823612 4.301894 4.972652 10 H 1.093422 2.175065 2.831242 4.158906 4.862956 11 H 2.679914 2.153245 1.096277 2.150533 2.501588 12 H 2.894264 2.161122 1.095533 2.164750 2.498164 13 H 2.164544 1.095534 2.161227 2.894655 3.865264 14 H 2.150632 1.096279 2.153349 2.680108 3.714572 6 7 8 9 10 6 H 0.000000 7 H 1.764018 0.000000 8 H 4.973188 4.862631 0.000000 9 H 4.645818 4.775206 1.764403 0.000000 10 H 4.776044 4.246843 1.765553 1.764019 0.000000 11 H 3.072148 2.500404 3.714546 2.964020 2.513065 12 H 2.546350 3.077041 3.864675 2.733649 3.315237 13 H 2.734616 3.314893 2.497557 2.546222 3.077016 14 H 2.964783 2.512532 2.501890 3.072134 2.500531 11 12 13 14 11 H 0.000000 12 H 1.749817 0.000000 13 H 3.051147 2.439507 0.000000 14 H 2.587019 3.051154 1.749776 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1032759 3.6155537 3.4091500 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4124151672 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000167 -0.000342 -0.000015 Rot= 1.000000 0.000086 0.000085 0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508404371 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619966 -0.000191068 -0.001732408 2 6 -0.000555423 0.000381877 0.001744933 3 6 -0.000893178 -0.000371486 0.001609540 4 6 0.000790017 0.000215522 -0.001645556 5 1 0.000007139 -0.000005962 0.000002266 6 1 -0.000004015 -0.000004285 -0.000004192 7 1 0.000012408 -0.000000233 0.000000314 8 1 0.000004509 -0.000007899 -0.000001948 9 1 -0.000006381 -0.000002014 -0.000002767 10 1 0.000007821 -0.000003785 0.000010089 11 1 -0.000001181 -0.000006108 -0.000000301 12 1 0.000013515 0.000002711 0.000011360 13 1 0.000003047 0.000000496 0.000002733 14 1 0.000001754 -0.000007765 0.000005938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744933 RMS 0.000573775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675790 RMS 0.000358369 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 55 out of 101 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= -1.15D-06 DEPred=-1.08D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 9.3113D-01 4.7214D-02 Trust test= 1.07D+00 RLast= 1.57D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00255 0.01407 0.03832 0.03960 Eigenvalues --- 0.04567 0.04599 0.04647 0.05513 0.05535 Eigenvalues --- 0.07233 0.07528 0.08625 0.12297 0.12363 Eigenvalues --- 0.12955 0.13940 0.14145 0.14911 0.16837 Eigenvalues --- 0.18323 0.22408 0.27295 0.29264 0.30170 Eigenvalues --- 0.32390 0.33402 0.33657 0.33821 0.34105 Eigenvalues --- 0.34232 0.34280 0.34475 0.34890 0.35130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.92757758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07267 -0.07267 Iteration 1 RMS(Cart)= 0.00022591 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89009 0.00000 0.00001 0.00000 0.00001 2.89010 R2 2.06488 -0.00001 -0.00001 -0.00001 -0.00002 2.06486 R3 2.06737 0.00000 0.00001 0.00000 0.00001 2.06738 R4 2.06627 0.00001 0.00000 0.00002 0.00003 2.06629 R5 2.89649 0.00000 0.00002 -0.00001 0.00001 2.89650 R6 2.07026 -0.00000 -0.00000 -0.00001 -0.00001 2.07025 R7 2.07167 -0.00000 0.00001 -0.00001 -0.00000 2.07167 R8 2.89014 -0.00001 -0.00001 -0.00002 -0.00004 2.89010 R9 2.07166 0.00000 -0.00000 0.00001 0.00001 2.07167 R10 2.07026 -0.00000 -0.00000 -0.00001 -0.00001 2.07025 R11 2.06482 0.00001 0.00001 0.00003 0.00003 2.06486 R12 2.06738 -0.00000 -0.00000 0.00000 -0.00000 2.06737 R13 2.06631 -0.00001 -0.00001 -0.00001 -0.00002 2.06629 A1 1.94611 0.00001 -0.00001 0.00007 0.00006 1.94617 A2 1.94385 0.00001 0.00003 0.00004 0.00008 1.94393 A3 1.93661 -0.00002 -0.00000 -0.00011 -0.00011 1.93650 A4 1.87771 -0.00001 -0.00003 -0.00002 -0.00005 1.87766 A5 1.88022 0.00001 0.00002 0.00004 0.00005 1.88027 A6 1.87620 0.00000 -0.00000 -0.00002 -0.00003 1.87617 A7 1.97916 0.00001 0.00007 -0.00001 0.00006 1.97922 A8 1.91986 -0.00067 -0.00007 0.00014 0.00007 1.91993 A9 1.90011 0.00067 0.00001 -0.00007 -0.00007 1.90004 A10 1.91124 0.00002 -0.00003 0.00005 0.00002 1.91126 A11 1.89978 -0.00003 0.00001 -0.00014 -0.00013 1.89964 A12 1.84901 -0.00000 0.00001 0.00003 0.00005 1.84906 A13 1.97928 -0.00001 -0.00002 -0.00008 -0.00010 1.97918 A14 1.89964 -0.00002 0.00007 -0.00005 0.00003 1.89966 A15 1.91110 0.00004 0.00003 0.00012 0.00015 1.91125 A16 1.89995 0.00068 0.00006 0.00004 0.00010 1.90005 A17 1.92011 -0.00068 -0.00014 -0.00002 -0.00016 1.91996 A18 1.84908 -0.00001 0.00000 -0.00001 -0.00001 1.84907 A19 1.94622 -0.00000 -0.00003 0.00001 -0.00002 1.94619 A20 1.94402 -0.00001 -0.00003 -0.00008 -0.00011 1.94390 A21 1.93629 0.00002 0.00007 0.00009 0.00016 1.93645 A22 1.87768 0.00001 -0.00001 -0.00001 -0.00001 1.87767 A23 1.88032 -0.00001 -0.00001 -0.00003 -0.00003 1.88029 A24 1.87617 -0.00000 0.00001 0.00001 0.00002 1.87619 D1 -3.12631 0.00030 -0.00002 -0.00048 -0.00050 -3.12681 D2 -0.97954 -0.00016 -0.00006 -0.00032 -0.00038 -0.97991 D3 1.03936 -0.00015 -0.00008 -0.00024 -0.00032 1.03904 D4 -1.02856 0.00031 -0.00005 -0.00042 -0.00047 -1.02903 D5 1.11822 -0.00016 -0.00009 -0.00026 -0.00035 1.11787 D6 3.13711 -0.00015 -0.00011 -0.00018 -0.00029 3.13682 D7 1.06086 0.00030 -0.00003 -0.00050 -0.00053 1.06033 D8 -3.07555 -0.00016 -0.00007 -0.00034 -0.00041 -3.07596 D9 -1.05665 -0.00015 -0.00009 -0.00026 -0.00035 -1.05701 D10 -2.89027 -0.00168 0.00000 0.00000 0.00000 -2.89027 D11 -0.77279 -0.00082 0.00012 -0.00004 0.00008 -0.77271 D12 1.24110 -0.00082 0.00017 -0.00001 0.00016 1.24126 D13 1.24140 -0.00083 0.00006 -0.00021 -0.00015 1.24125 D14 -2.92431 0.00002 0.00018 -0.00025 -0.00007 -2.92438 D15 -0.91042 0.00002 0.00024 -0.00023 0.00001 -0.91041 D16 -0.77256 -0.00083 0.00006 -0.00020 -0.00014 -0.77270 D17 1.34492 0.00002 0.00018 -0.00024 -0.00006 1.34485 D18 -2.92438 0.00002 0.00023 -0.00022 0.00002 -2.92436 D19 -3.12722 0.00031 0.00042 -0.00001 0.00041 -3.12681 D20 -1.02932 0.00031 0.00036 -0.00006 0.00030 -1.02902 D21 1.05996 0.00031 0.00040 -0.00005 0.00036 1.06032 D22 1.03866 -0.00015 0.00029 0.00008 0.00037 1.03903 D23 3.13657 -0.00015 0.00024 0.00002 0.00026 3.13683 D24 -1.05734 -0.00015 0.00028 0.00004 0.00032 -1.05702 D25 -0.98036 -0.00015 0.00034 0.00008 0.00042 -0.97995 D26 1.11754 -0.00016 0.00028 0.00003 0.00031 1.11785 D27 -3.07636 -0.00015 0.00032 0.00004 0.00036 -3.07600 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.384049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.504 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3745 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9597 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5847 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7285 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4983 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3977 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9998 -DE/DX = -0.0007 ! ! A9 A(1,2,14) 108.8683 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 109.5059 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8491 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9406 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4043 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8412 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4978 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.8591 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 110.0143 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 105.9444 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.51 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3839 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9413 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5834 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7347 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4965 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.1242 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -56.1232 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.5509 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -58.932 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 64.0691 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 179.7431 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 60.783 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -176.216 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.5419 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -165.6002 -DE/DX = -0.0017 ! ! D11 D(1,2,3,11) -44.2776 -DE/DX = -0.0008 ! ! D12 D(1,2,3,12) 71.1097 -DE/DX = -0.0008 ! ! D13 D(13,2,3,4) 71.1271 -DE/DX = -0.0008 ! ! D14 D(13,2,3,11) -167.5503 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -52.163 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -44.2645 -DE/DX = -0.0008 ! ! D17 D(14,2,3,11) 77.0581 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -167.5546 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1766 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -58.9755 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.7313 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 59.5109 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 179.712 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.5812 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -56.1706 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.0306 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -176.2627 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898398 RMS(Int)= 0.00637248 Iteration 2 RMS(Cart)= 0.00006526 RMS(Int)= 0.00637239 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637239 Iteration 1 RMS(Cart)= 0.00591858 RMS(Int)= 0.00419475 Iteration 2 RMS(Cart)= 0.00389844 RMS(Int)= 0.00464269 Iteration 3 RMS(Cart)= 0.00256745 RMS(Int)= 0.00533677 Iteration 4 RMS(Cart)= 0.00169072 RMS(Int)= 0.00590876 Iteration 5 RMS(Cart)= 0.00111331 RMS(Int)= 0.00632137 Iteration 6 RMS(Cart)= 0.00073306 RMS(Int)= 0.00660558 Iteration 7 RMS(Cart)= 0.00048267 RMS(Int)= 0.00679743 Iteration 8 RMS(Cart)= 0.00031780 RMS(Int)= 0.00692561 Iteration 9 RMS(Cart)= 0.00020925 RMS(Int)= 0.00701076 Iteration 10 RMS(Cart)= 0.00013777 RMS(Int)= 0.00706715 Iteration 11 RMS(Cart)= 0.00009071 RMS(Int)= 0.00710441 Iteration 12 RMS(Cart)= 0.00005972 RMS(Int)= 0.00712899 Iteration 13 RMS(Cart)= 0.00003932 RMS(Int)= 0.00714521 Iteration 14 RMS(Cart)= 0.00002589 RMS(Int)= 0.00715589 Iteration 15 RMS(Cart)= 0.00001705 RMS(Int)= 0.00716293 Iteration 16 RMS(Cart)= 0.00001122 RMS(Int)= 0.00716757 Iteration 17 RMS(Cart)= 0.00000739 RMS(Int)= 0.00717062 Iteration 18 RMS(Cart)= 0.00000487 RMS(Int)= 0.00717263 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00717396 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717483 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717540 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00717578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703879 -0.648408 0.446542 2 6 0 0.440001 0.334338 0.701319 3 6 0 1.706194 -0.334372 1.248073 4 6 0 2.675916 0.648420 1.906045 5 1 0 3.567628 0.140662 2.281517 6 1 0 3.005563 1.416421 1.200054 7 1 0 2.203072 1.158583 2.749741 8 1 0 -1.588586 -0.140583 0.054923 9 1 0 -0.416053 -1.416382 -0.277537 10 1 0 -0.993865 -1.158625 1.369180 11 1 0 1.418751 -1.070208 2.008174 12 1 0 2.193235 -0.902406 0.447881 13 1 0 0.688502 0.902422 -0.201848 14 1 0 0.083816 1.070139 1.431769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529432 0.000000 3 C 2.559204 1.532761 0.000000 4 C 3.903195 2.559166 1.529434 0.000000 5 H 4.715458 3.509500 2.181422 1.092679 0.000000 6 H 4.311758 2.828736 2.180812 1.094037 1.764381 7 H 4.125568 2.825568 2.175042 1.093467 1.765619 8 H 1.092683 2.181408 3.509520 4.715417 5.623465 9 H 1.094038 2.180827 2.828810 4.311811 4.984261 10 H 1.093470 2.175075 2.825665 4.125643 4.829879 11 H 2.668740 2.153734 1.096281 2.131801 2.481652 12 H 2.908227 2.160461 1.095527 2.182724 2.517770 13 H 2.182706 1.095529 2.160469 2.908186 3.877725 14 H 2.131792 1.096279 2.153719 2.668664 3.704450 6 7 8 9 10 6 H 0.000000 7 H 1.764087 0.000000 8 H 4.984153 4.829756 0.000000 9 H 4.681400 4.759693 1.764376 0.000000 10 H 4.759715 4.182800 1.765609 1.764081 0.000000 11 H 3.058488 2.476406 3.704520 2.951410 2.497369 12 H 2.569552 3.089714 3.877751 2.756590 3.327469 13 H 2.756500 3.327374 2.517721 2.569557 3.089726 14 H 2.951306 2.497223 2.481628 3.058493 2.476430 11 12 13 14 11 H 0.000000 12 H 1.749999 0.000000 13 H 3.051021 2.437986 0.000000 14 H 2.587543 3.051002 1.749993 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8613780 3.6222780 3.4223540 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4399152013 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.81D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003555 0.000087 -0.008197 Rot= 1.000000 0.000004 0.000015 0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507871141 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425956 -0.000678112 -0.004611882 2 6 -0.001856056 0.000886918 0.005302133 3 6 -0.002588964 -0.000886828 0.004984263 4 6 0.002377533 0.000680849 -0.004199619 5 1 0.000058135 0.000007412 -0.000059032 6 1 0.000291825 0.000309620 0.000200626 7 1 -0.000272891 -0.000333032 -0.000254326 8 1 0.000004337 -0.000008386 -0.000082782 9 1 -0.000349586 -0.000310100 -0.000075909 10 1 0.000374359 0.000333249 0.000025839 11 1 -0.001127736 -0.001167826 -0.001141660 12 1 0.001478012 0.001123192 0.000562409 13 1 -0.001420753 -0.001123280 -0.000689071 14 1 0.001605830 0.001166322 0.000039011 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302133 RMS 0.001749491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004125036 RMS 0.001039852 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00255 0.01407 0.03821 0.03961 Eigenvalues --- 0.04567 0.04616 0.04651 0.05512 0.05535 Eigenvalues --- 0.07231 0.07531 0.08629 0.12298 0.12380 Eigenvalues --- 0.12965 0.13929 0.14147 0.14913 0.16835 Eigenvalues --- 0.18349 0.22372 0.27291 0.29266 0.30175 Eigenvalues --- 0.32391 0.33401 0.33655 0.33821 0.34105 Eigenvalues --- 0.34231 0.34280 0.34475 0.34892 0.35129 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74350628D-04 EMin= 2.42738577D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01458853 RMS(Int)= 0.00018274 Iteration 2 RMS(Cart)= 0.00017276 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005383 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89021 0.00013 0.00000 0.00008 0.00008 2.89029 R2 2.06487 0.00002 0.00000 -0.00005 -0.00005 2.06482 R3 2.06743 0.00018 0.00000 0.00007 0.00007 2.06750 R4 2.06636 -0.00023 0.00000 -0.00002 -0.00002 2.06634 R5 2.89650 0.00033 0.00000 0.00173 0.00173 2.89823 R6 2.07025 -0.00034 0.00000 -0.00038 -0.00038 2.06987 R7 2.07167 0.00029 0.00000 -0.00002 -0.00002 2.07164 R8 2.89021 0.00013 0.00000 -0.00010 -0.00010 2.89011 R9 2.07167 0.00029 0.00000 0.00008 0.00008 2.07175 R10 2.07025 -0.00034 0.00000 -0.00041 -0.00041 2.06984 R11 2.06486 0.00002 0.00000 0.00022 0.00022 2.06508 R12 2.06743 0.00018 0.00000 0.00005 0.00005 2.06748 R13 2.06635 -0.00023 0.00000 -0.00024 -0.00024 2.06612 A1 1.94618 0.00001 0.00000 0.00047 0.00047 1.94666 A2 1.94393 0.00076 0.00000 0.00106 0.00106 1.94499 A3 1.93650 -0.00077 0.00000 -0.00165 -0.00165 1.93485 A4 1.87763 -0.00028 0.00000 -0.00030 -0.00030 1.87733 A5 1.88025 0.00028 0.00000 0.00061 0.00061 1.88087 A6 1.87619 0.00000 0.00000 -0.00019 -0.00019 1.87601 A7 1.97897 0.00025 0.00000 0.00090 0.00081 1.97978 A8 1.94498 -0.00274 0.00000 -0.02212 -0.02208 1.92290 A9 1.87472 0.00260 0.00000 0.02169 0.02171 1.89643 A10 1.91020 0.00106 0.00000 0.00331 0.00320 1.91340 A11 1.90027 -0.00109 0.00000 -0.00245 -0.00256 1.89770 A12 1.84935 -0.00005 0.00000 -0.00072 -0.00059 1.84876 A13 1.97892 0.00024 0.00000 0.00025 0.00015 1.97906 A14 1.90029 -0.00109 0.00000 -0.00174 -0.00186 1.89843 A15 1.91019 0.00107 0.00000 0.00391 0.00379 1.91398 A16 1.87473 0.00260 0.00000 0.02257 0.02260 1.89732 A17 1.94501 -0.00274 0.00000 -0.02329 -0.02324 1.92176 A18 1.84936 -0.00005 0.00000 -0.00103 -0.00089 1.84847 A19 1.94620 0.00001 0.00000 0.00008 0.00008 1.94629 A20 1.94391 0.00075 0.00000 0.00013 0.00013 1.94404 A21 1.93645 -0.00077 0.00000 -0.00023 -0.00023 1.93623 A22 1.87765 -0.00028 0.00000 -0.00019 -0.00019 1.87746 A23 1.88028 0.00027 0.00000 0.00018 0.00018 1.88045 A24 1.87621 0.00000 0.00000 0.00002 0.00002 1.87623 D1 -3.13840 0.00028 0.00000 0.01019 0.01019 -3.12821 D2 -0.97381 -0.00027 0.00000 -0.00213 -0.00205 -0.97587 D3 1.04453 -0.00029 0.00000 -0.00215 -0.00222 1.04231 D4 -1.04064 0.00045 0.00000 0.01085 0.01085 -1.02979 D5 1.12395 -0.00010 0.00000 -0.00147 -0.00139 1.12256 D6 -3.14089 -0.00011 0.00000 -0.00149 -0.00156 3.14073 D7 1.04876 0.00044 0.00000 0.01021 0.01021 1.05897 D8 -3.06984 -0.00011 0.00000 -0.00211 -0.00203 -3.07188 D9 -1.05150 -0.00012 0.00000 -0.00213 -0.00220 -1.05370 D10 -2.82744 -0.00413 0.00000 0.00000 0.00000 -2.82744 D11 -0.74174 -0.00144 0.00000 0.02745 0.02744 -0.71430 D12 1.27235 -0.00152 0.00000 0.02739 0.02741 1.29976 D13 1.27234 -0.00153 0.00000 0.02585 0.02586 1.29820 D14 -2.92515 0.00116 0.00000 0.05330 0.05330 -2.87185 D15 -0.91106 0.00107 0.00000 0.05324 0.05327 -0.85778 D16 -0.74173 -0.00144 0.00000 0.02626 0.02624 -0.71549 D17 1.34397 0.00124 0.00000 0.05371 0.05368 1.39765 D18 -2.92513 0.00116 0.00000 0.05365 0.05365 -2.87148 D19 -3.13840 0.00028 0.00000 0.01349 0.01349 -3.12491 D20 -1.04063 0.00045 0.00000 0.01341 0.01340 -1.02723 D21 1.04874 0.00044 0.00000 0.01337 0.01337 1.06210 D22 1.04453 -0.00029 0.00000 0.00007 -0.00001 1.04451 D23 -3.14088 -0.00011 0.00000 -0.00002 -0.00010 -3.14098 D24 -1.05152 -0.00012 0.00000 -0.00006 -0.00014 -1.05165 D25 -0.97384 -0.00027 0.00000 0.00057 0.00065 -0.97320 D26 1.12393 -0.00010 0.00000 0.00048 0.00056 1.12449 D27 -3.06989 -0.00011 0.00000 0.00044 0.00053 -3.06936 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.040555 0.001800 NO RMS Displacement 0.014583 0.001200 NO Predicted change in Energy=-1.903370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706395 -0.647469 0.449335 2 6 0 0.438372 0.334244 0.704360 3 6 0 1.704989 -0.334861 1.252211 4 6 0 2.674828 0.647859 1.909998 5 1 0 3.572518 0.142009 2.273959 6 1 0 2.994543 1.423352 1.207595 7 1 0 2.206122 1.148510 2.761502 8 1 0 -1.587201 -0.140870 0.047538 9 1 0 -0.416432 -1.422788 -0.266065 10 1 0 -1.002943 -1.148665 1.374814 11 1 0 1.413485 -1.089624 1.991996 12 1 0 2.210080 -0.881487 0.448600 13 1 0 0.678770 0.880962 -0.213817 14 1 0 0.099556 1.088829 1.423807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529474 0.000000 3 C 2.560685 1.533676 0.000000 4 C 3.904366 2.560010 1.529382 0.000000 5 H 4.718222 3.510479 2.181522 1.092794 0.000000 6 H 4.308155 2.823723 2.180884 1.094065 1.764377 7 H 4.129699 2.831926 2.174737 1.093341 1.765723 8 H 1.092658 2.181764 3.511037 4.717599 5.626692 9 H 1.094073 2.181646 2.826513 4.310304 4.981168 10 H 1.093458 2.173917 2.830230 4.127943 4.838299 11 H 2.658796 2.153195 1.096322 2.148617 2.501569 12 H 2.925849 2.163877 1.095312 2.165773 2.497141 13 H 2.166691 1.095327 2.163467 2.923898 3.887011 14 H 2.147995 1.096266 2.152616 2.657604 3.698742 6 7 8 9 10 6 H 0.000000 7 H 1.764022 0.000000 8 H 4.978444 4.839153 0.000000 9 H 4.680485 4.759782 1.764188 0.000000 10 H 4.756377 4.183062 1.765975 1.763979 0.000000 11 H 3.070843 2.495928 3.699346 2.925480 2.494699 12 H 2.550243 3.077405 3.889564 2.775305 3.354515 13 H 2.770813 3.355132 2.499414 2.551365 3.077546 14 H 2.922260 2.496119 2.500285 3.070852 2.494851 11 12 13 14 11 H 0.000000 12 H 1.749273 0.000000 13 H 3.047725 2.426919 0.000000 14 H 2.606704 3.047538 1.749432 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8626078 3.6196058 3.4198103 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4134156175 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001547 0.000360 0.003641 Rot= 1.000000 0.000008 0.000059 0.000116 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508064605 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802965 -0.000379486 -0.002103978 2 6 -0.000711832 0.000573901 0.002282698 3 6 -0.001164647 -0.000618118 0.002054991 4 6 0.001183767 0.000271836 -0.002005494 5 1 -0.000039619 0.000025277 -0.000023190 6 1 0.000018600 0.000020739 0.000026266 7 1 -0.000053074 -0.000009935 -0.000002890 8 1 -0.000007180 0.000034108 0.000005733 9 1 0.000021521 0.000006139 0.000005470 10 1 -0.000035726 0.000021969 -0.000054168 11 1 0.000027110 -0.000006787 -0.000030790 12 1 0.000004590 0.000044342 -0.000050980 13 1 -0.000052464 -0.000064499 -0.000049973 14 1 0.000005988 0.000080512 -0.000053695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282698 RMS 0.000736136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002083908 RMS 0.000446988 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 56 out of 101 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= -1.93D-04 DEPred=-1.90D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.3113D-01 3.9396D-01 Trust test= 1.02D+00 RLast= 1.31D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00255 0.01358 0.03831 0.03960 Eigenvalues --- 0.04566 0.04601 0.04648 0.05515 0.05533 Eigenvalues --- 0.07234 0.07531 0.08769 0.12298 0.12361 Eigenvalues --- 0.12957 0.13941 0.14155 0.14922 0.16832 Eigenvalues --- 0.18327 0.22402 0.27292 0.29264 0.30156 Eigenvalues --- 0.32391 0.33401 0.33658 0.33821 0.34105 Eigenvalues --- 0.34233 0.34280 0.34475 0.34889 0.35131 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12182984D-06 EMin= 2.42646877D-03 Quartic linear search produced a step of 0.03603. Iteration 1 RMS(Cart)= 0.00172092 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89029 -0.00002 0.00000 -0.00005 -0.00005 2.89024 R2 2.06482 0.00002 -0.00000 0.00007 0.00007 2.06489 R3 2.06750 -0.00000 0.00000 -0.00004 -0.00004 2.06746 R4 2.06634 -0.00005 -0.00000 -0.00012 -0.00012 2.06621 R5 2.89823 0.00009 0.00006 0.00018 0.00024 2.89847 R6 2.06987 -0.00000 -0.00001 0.00007 0.00006 2.06993 R7 2.07164 0.00002 -0.00000 -0.00002 -0.00002 2.07163 R8 2.89011 0.00004 -0.00000 0.00012 0.00012 2.89023 R9 2.07175 -0.00002 0.00000 -0.00009 -0.00009 2.07166 R10 2.06984 0.00002 -0.00001 0.00011 0.00009 2.06993 R11 2.06508 -0.00005 0.00001 -0.00017 -0.00016 2.06492 R12 2.06748 0.00000 0.00000 -0.00001 -0.00001 2.06748 R13 2.06612 0.00002 -0.00001 0.00008 0.00007 2.06619 A1 1.94666 -0.00005 0.00002 -0.00045 -0.00043 1.94623 A2 1.94499 -0.00003 0.00004 -0.00044 -0.00040 1.94459 A3 1.93485 0.00007 -0.00006 0.00082 0.00076 1.93561 A4 1.87733 0.00003 -0.00001 0.00019 0.00018 1.87751 A5 1.88087 -0.00002 0.00002 -0.00026 -0.00024 1.88063 A6 1.87601 -0.00001 -0.00001 0.00014 0.00014 1.87614 A7 1.97978 0.00001 0.00003 -0.00003 -0.00000 1.97977 A8 1.92290 -0.00088 -0.00080 -0.00071 -0.00150 1.92140 A9 1.89643 0.00085 0.00078 0.00026 0.00105 1.89748 A10 1.91340 0.00005 0.00012 -0.00061 -0.00050 1.91291 A11 1.89770 0.00001 -0.00009 0.00127 0.00117 1.89888 A12 1.84876 -0.00001 -0.00002 -0.00016 -0.00018 1.84858 A13 1.97906 0.00010 0.00001 0.00059 0.00059 1.97966 A14 1.89843 -0.00002 -0.00007 0.00067 0.00060 1.89903 A15 1.91398 -0.00003 0.00014 -0.00109 -0.00096 1.91302 A16 1.89732 0.00079 0.00081 -0.00061 0.00021 1.89753 A17 1.92176 -0.00084 -0.00084 0.00033 -0.00051 1.92125 A18 1.84847 0.00002 -0.00003 0.00009 0.00006 1.84853 A19 1.94629 0.00001 0.00000 -0.00008 -0.00007 1.94621 A20 1.94404 0.00007 0.00000 0.00041 0.00042 1.94446 A21 1.93623 -0.00009 -0.00001 -0.00046 -0.00047 1.93576 A22 1.87746 -0.00002 -0.00001 0.00005 0.00005 1.87751 A23 1.88045 0.00003 0.00001 0.00013 0.00014 1.88059 A24 1.87623 0.00000 0.00000 -0.00006 -0.00006 1.87617 D1 -3.12821 0.00042 0.00037 0.00323 0.00359 -3.12462 D2 -0.97587 -0.00019 -0.00007 0.00188 0.00180 -0.97406 D3 1.04231 -0.00021 -0.00008 0.00144 0.00136 1.04367 D4 -1.02979 0.00040 0.00039 0.00286 0.00325 -1.02653 D5 1.12256 -0.00020 -0.00005 0.00151 0.00146 1.12402 D6 3.14073 -0.00022 -0.00006 0.00108 0.00102 -3.14143 D7 1.05897 0.00042 0.00037 0.00330 0.00367 1.06263 D8 -3.07188 -0.00018 -0.00007 0.00195 0.00188 -3.07000 D9 -1.05370 -0.00020 -0.00008 0.00152 0.00143 -1.05226 D10 -2.82744 -0.00208 0.00000 0.00000 0.00000 -2.82744 D11 -0.71430 -0.00103 0.00099 0.00009 0.00108 -0.71322 D12 1.29976 -0.00104 0.00099 -0.00002 0.00097 1.30073 D13 1.29820 -0.00097 0.00093 0.00140 0.00234 1.30054 D14 -2.87185 0.00008 0.00192 0.00149 0.00341 -2.86843 D15 -0.85778 0.00007 0.00192 0.00138 0.00330 -0.85448 D16 -0.71549 -0.00099 0.00095 0.00122 0.00216 -0.71332 D17 1.39765 0.00007 0.00193 0.00131 0.00324 1.40089 D18 -2.87148 0.00006 0.00193 0.00120 0.00313 -2.86835 D19 -3.12491 0.00039 0.00049 0.00002 0.00051 -3.12440 D20 -1.02723 0.00041 0.00048 0.00032 0.00081 -1.02642 D21 1.06210 0.00040 0.00048 0.00022 0.00070 1.06280 D22 1.04451 -0.00021 -0.00000 -0.00079 -0.00079 1.04373 D23 -3.14098 -0.00019 -0.00000 -0.00048 -0.00049 -3.14147 D24 -1.05165 -0.00020 -0.00000 -0.00059 -0.00060 -1.05226 D25 -0.97320 -0.00021 0.00002 -0.00073 -0.00070 -0.97390 D26 1.12449 -0.00019 0.00002 -0.00043 -0.00040 1.12409 D27 -3.06936 -0.00020 0.00002 -0.00054 -0.00051 -3.06988 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005232 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-7.841380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706590 -0.647624 0.449848 2 6 0 0.437852 0.334409 0.704944 3 6 0 1.704998 -0.334498 1.252173 4 6 0 2.675264 0.647669 1.910301 5 1 0 3.573156 0.141491 2.273050 6 1 0 2.994441 1.424267 1.208879 7 1 0 2.206738 1.147026 2.762713 8 1 0 -1.586280 -0.141325 0.045143 9 1 0 -0.415074 -1.424228 -0.263496 10 1 0 -1.005711 -1.147006 1.375403 11 1 0 1.414595 -1.090576 1.990975 12 1 0 2.209858 -0.879493 0.447243 13 1 0 0.677807 0.879502 -0.214352 14 1 0 0.099239 1.090387 1.423010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529448 0.000000 3 C 2.560767 1.533804 0.000000 4 C 3.904823 2.560670 1.529444 0.000000 5 H 4.718368 3.510884 2.181460 1.092709 0.000000 6 H 4.308885 2.824516 2.181236 1.094061 1.764337 7 H 4.130084 2.832617 2.174485 1.093380 1.765777 8 H 1.092693 2.181460 3.510947 4.718271 5.627018 9 H 1.094054 2.181321 2.824795 4.309099 4.979108 10 H 1.093393 2.174392 2.832543 4.129958 4.840663 11 H 2.659080 2.153714 1.096274 2.148788 2.501388 12 H 2.925652 2.163324 1.095361 2.165494 2.496910 13 H 2.165602 1.095358 2.163241 2.925360 3.887786 14 H 2.148741 1.096258 2.153589 2.658826 3.700145 6 7 8 9 10 6 H 0.000000 7 H 1.764011 0.000000 8 H 4.978792 4.840663 0.000000 9 H 4.680449 4.758485 1.764318 0.000000 10 H 4.758192 4.184142 1.765799 1.763999 0.000000 11 H 3.071160 2.495983 3.700350 2.922610 2.497998 12 H 2.550092 3.077042 3.888089 2.773473 3.357518 13 H 2.772932 3.357397 2.497102 2.550289 3.077059 14 H 2.922246 2.497912 2.501321 3.071173 2.495818 11 12 13 14 11 H 0.000000 12 H 1.749316 0.000000 13 H 3.047545 2.424655 0.000000 14 H 2.609472 3.047501 1.749334 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8644584 3.6187169 3.4190768 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4063889242 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000296 0.000185 0.000587 Rot= 1.000000 -0.000047 -0.000054 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.508065411 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736215 -0.000311968 -0.002055247 2 6 -0.000620545 0.000569321 0.002109965 3 6 -0.001098223 -0.000582094 0.001906620 4 6 0.001017334 0.000309511 -0.001947765 5 1 -0.000003575 0.000003839 -0.000001418 6 1 -0.000001416 -0.000000386 0.000002467 7 1 -0.000008314 -0.000000400 -0.000001206 8 1 -0.000004070 0.000001003 -0.000000303 9 1 0.000002106 0.000000020 -0.000002496 10 1 -0.000002065 -0.000000307 -0.000003832 11 1 -0.000001621 0.000006792 -0.000002406 12 1 -0.000008492 0.000004252 -0.000003492 13 1 -0.000004287 -0.000004224 -0.000000202 14 1 -0.000003046 0.000004642 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109965 RMS 0.000692298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004198 RMS 0.000428519 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.06D-07 DEPred=-7.84D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.09D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00254 0.01350 0.03803 0.03963 Eigenvalues --- 0.04566 0.04594 0.04654 0.05502 0.05532 Eigenvalues --- 0.07252 0.07486 0.08757 0.12293 0.12304 Eigenvalues --- 0.12894 0.13913 0.14228 0.14928 0.16737 Eigenvalues --- 0.18298 0.22463 0.27225 0.29246 0.30185 Eigenvalues --- 0.32389 0.33401 0.33658 0.33829 0.34098 Eigenvalues --- 0.34227 0.34283 0.34480 0.34880 0.35097 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.72021889D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99455 0.00545 Iteration 1 RMS(Cart)= 0.00009471 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89024 -0.00000 0.00000 -0.00001 -0.00001 2.89023 R2 2.06489 0.00000 -0.00000 0.00001 0.00001 2.06490 R3 2.06746 0.00000 0.00000 0.00001 0.00001 2.06747 R4 2.06621 -0.00000 0.00000 -0.00001 -0.00001 2.06620 R5 2.89847 0.00001 -0.00000 0.00006 0.00006 2.89853 R6 2.06993 -0.00000 -0.00000 -0.00001 -0.00001 2.06992 R7 2.07163 0.00000 0.00000 0.00001 0.00001 2.07163 R8 2.89023 -0.00000 -0.00000 0.00000 -0.00000 2.89023 R9 2.07166 -0.00001 0.00000 -0.00002 -0.00002 2.07164 R10 2.06993 -0.00000 -0.00000 -0.00001 -0.00001 2.06992 R11 2.06492 -0.00001 0.00000 -0.00002 -0.00002 2.06490 R12 2.06748 -0.00000 0.00000 -0.00001 -0.00001 2.06747 R13 2.06619 0.00000 -0.00000 0.00001 0.00001 2.06620 A1 1.94623 0.00000 0.00000 0.00001 0.00001 1.94624 A2 1.94459 -0.00000 0.00000 -0.00004 -0.00004 1.94455 A3 1.93561 0.00001 -0.00000 0.00005 0.00005 1.93566 A4 1.87751 0.00000 -0.00000 -0.00001 -0.00001 1.87750 A5 1.88063 -0.00000 0.00000 -0.00002 -0.00002 1.88061 A6 1.87614 -0.00000 -0.00000 0.00000 0.00000 1.87615 A7 1.97977 -0.00001 0.00000 -0.00006 -0.00006 1.97971 A8 1.92140 -0.00080 0.00001 -0.00006 -0.00005 1.92135 A9 1.89748 0.00081 -0.00001 0.00005 0.00005 1.89752 A10 1.91291 0.00004 0.00000 0.00001 0.00001 1.91292 A11 1.89888 -0.00002 -0.00001 0.00006 0.00006 1.89893 A12 1.84858 -0.00001 0.00000 0.00001 0.00001 1.84859 A13 1.97966 -0.00001 -0.00000 -0.00005 -0.00005 1.97961 A14 1.89903 -0.00002 -0.00000 -0.00003 -0.00003 1.89900 A15 1.91302 0.00003 0.00001 -0.00008 -0.00007 1.91295 A16 1.89753 0.00081 -0.00000 0.00001 0.00001 1.89754 A17 1.92125 -0.00079 0.00000 0.00008 0.00008 1.92133 A18 1.84853 -0.00000 -0.00000 0.00006 0.00006 1.84860 A19 1.94621 0.00000 0.00000 0.00006 0.00006 1.94627 A20 1.94446 0.00000 -0.00000 0.00002 0.00002 1.94448 A21 1.93576 -0.00001 0.00000 -0.00011 -0.00011 1.93565 A22 1.87751 -0.00000 -0.00000 0.00002 0.00002 1.87752 A23 1.88059 0.00000 -0.00000 0.00003 0.00003 1.88063 A24 1.87617 0.00000 0.00000 -0.00001 -0.00001 1.87616 D1 -3.12462 0.00037 -0.00002 -0.00005 -0.00007 -3.12469 D2 -0.97406 -0.00019 -0.00001 -0.00014 -0.00015 -0.97421 D3 1.04367 -0.00018 -0.00001 -0.00013 -0.00013 1.04354 D4 -1.02653 0.00037 -0.00002 -0.00008 -0.00010 -1.02663 D5 1.12402 -0.00019 -0.00001 -0.00017 -0.00017 1.12384 D6 -3.14143 -0.00018 -0.00001 -0.00016 -0.00016 3.14159 D7 1.06263 0.00037 -0.00002 -0.00007 -0.00009 1.06254 D8 -3.07000 -0.00019 -0.00001 -0.00016 -0.00017 -3.07017 D9 -1.05226 -0.00018 -0.00001 -0.00015 -0.00015 -1.05242 D10 -2.82744 -0.00200 -0.00000 0.00000 0.00000 -2.82744 D11 -0.71322 -0.00099 -0.00001 -0.00003 -0.00004 -0.71326 D12 1.30073 -0.00099 -0.00001 -0.00001 -0.00001 1.30071 D13 1.30054 -0.00099 -0.00001 0.00012 0.00011 1.30065 D14 -2.86843 0.00003 -0.00002 0.00009 0.00007 -2.86836 D15 -0.85448 0.00003 -0.00002 0.00011 0.00010 -0.85439 D16 -0.71332 -0.00099 -0.00001 0.00007 0.00006 -0.71327 D17 1.40089 0.00002 -0.00002 0.00004 0.00002 1.40091 D18 -2.86835 0.00002 -0.00002 0.00006 0.00004 -2.86830 D19 -3.12440 0.00037 -0.00000 -0.00018 -0.00018 -3.12458 D20 -1.02642 0.00037 -0.00000 -0.00010 -0.00011 -1.02653 D21 1.06280 0.00037 -0.00000 -0.00018 -0.00018 1.06262 D22 1.04373 -0.00018 0.00000 -0.00012 -0.00012 1.04361 D23 -3.14147 -0.00017 0.00000 -0.00005 -0.00005 -3.14152 D24 -1.05226 -0.00018 0.00000 -0.00013 -0.00012 -1.05238 D25 -0.97390 -0.00020 0.00000 -0.00025 -0.00025 -0.97414 D26 1.12409 -0.00019 0.00000 -0.00018 -0.00018 1.12391 D27 -3.06988 -0.00020 0.00000 -0.00025 -0.00025 -3.07013 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-4.586880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5294 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5294 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5106 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4166 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9023 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5734 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7523 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4326 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.0882 -DE/DX = -0.0008 ! ! A9 A(1,2,14) 108.7175 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 109.6016 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7976 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9159 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4261 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8064 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.608 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.7205 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 110.0798 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.913 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5098 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4095 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9108 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5733 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7501 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4966 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.0273 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.8096 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.798 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.8161 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.4015 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 180.0092 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.8844 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.898 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.2903 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -162.0002 -DE/DX = -0.002 ! ! D11 D(1,2,3,11) -40.8646 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) 74.5261 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) 74.5154 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) -164.3491 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -48.9583 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -40.8704 -DE/DX = -0.001 ! ! D17 D(14,2,3,11) 80.2651 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -164.3441 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.0151 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.8094 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.894 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 59.8011 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.9932 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.2898 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.8002 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.4055 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.8911 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899631 RMS(Int)= 0.00637228 Iteration 2 RMS(Cart)= 0.00006499 RMS(Int)= 0.00637219 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637219 Iteration 1 RMS(Cart)= 0.00592750 RMS(Int)= 0.00419446 Iteration 2 RMS(Cart)= 0.00390459 RMS(Int)= 0.00464240 Iteration 3 RMS(Cart)= 0.00257159 RMS(Int)= 0.00533642 Iteration 4 RMS(Cart)= 0.00169347 RMS(Int)= 0.00590834 Iteration 5 RMS(Cart)= 0.00111512 RMS(Int)= 0.00632088 Iteration 6 RMS(Cart)= 0.00073425 RMS(Int)= 0.00660503 Iteration 7 RMS(Cart)= 0.00048345 RMS(Int)= 0.00679684 Iteration 8 RMS(Cart)= 0.00031831 RMS(Int)= 0.00692498 Iteration 9 RMS(Cart)= 0.00020958 RMS(Int)= 0.00701011 Iteration 10 RMS(Cart)= 0.00013798 RMS(Int)= 0.00706648 Iteration 11 RMS(Cart)= 0.00009085 RMS(Int)= 0.00710373 Iteration 12 RMS(Cart)= 0.00005981 RMS(Int)= 0.00712831 Iteration 13 RMS(Cart)= 0.00003938 RMS(Int)= 0.00714451 Iteration 14 RMS(Cart)= 0.00002593 RMS(Int)= 0.00715519 Iteration 15 RMS(Cart)= 0.00001707 RMS(Int)= 0.00716223 Iteration 16 RMS(Cart)= 0.00001124 RMS(Int)= 0.00716686 Iteration 17 RMS(Cart)= 0.00000740 RMS(Int)= 0.00716992 Iteration 18 RMS(Cart)= 0.00000487 RMS(Int)= 0.00717193 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00717325 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717412 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717470 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707572 -0.644935 0.464492 2 6 0 0.448982 0.333018 0.677462 3 6 0 1.717411 -0.333099 1.225209 4 6 0 2.665343 0.644965 1.921046 5 1 0 3.559556 0.139656 2.293937 6 1 0 2.992807 1.436449 1.240350 7 1 0 2.174617 1.125341 2.771923 8 1 0 -1.592101 -0.139487 0.069353 9 1 0 -0.436767 -1.436383 -0.240704 10 1 0 -0.990487 -1.125383 1.405078 11 1 0 1.429056 -1.088921 1.965059 12 1 0 2.222188 -0.877711 0.419978 13 1 0 0.689068 0.877678 -0.242049 14 1 0 0.108193 1.088811 1.394698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529498 0.000000 3 C 2.560562 1.533836 0.000000 4 C 3.893834 2.560482 1.529501 0.000000 5 H 4.708591 3.510848 2.181553 1.092705 0.000000 6 H 4.315892 2.829391 2.181322 1.094087 1.764348 7 H 4.094524 2.827076 2.174490 1.093419 1.765815 8 H 1.092705 2.181531 3.510892 4.708498 5.618386 9 H 1.094087 2.181366 2.829597 4.316046 4.987875 10 H 1.093423 2.174495 2.827151 4.094563 4.805548 11 H 2.648397 2.154150 1.096263 2.129953 2.481248 12 H 2.939330 2.162504 1.095353 2.183605 2.517004 13 H 2.183610 1.095353 2.162480 2.939183 3.900718 14 H 2.129937 1.096261 2.154098 2.648217 3.690723 6 7 8 9 10 6 H 0.000000 7 H 1.764069 0.000000 8 H 4.987604 4.805397 0.000000 9 H 4.712607 4.738953 1.764333 0.000000 10 H 4.738856 4.117270 1.765811 1.764064 0.000000 11 H 3.057452 2.471810 3.690869 2.909882 2.483767 12 H 2.573364 3.089680 3.900860 2.796186 3.369428 13 H 2.795880 3.369306 2.517008 2.573399 3.089691 14 H 2.909583 2.483584 2.481181 3.057471 2.471814 11 12 13 14 11 H 0.000000 12 H 1.749555 0.000000 13 H 3.047363 2.422834 0.000000 14 H 2.610078 3.047337 1.749553 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5777075 3.6268313 3.4351798 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4393911004 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.25D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003499 0.000171 -0.008062 Rot= 1.000000 -0.000015 -0.000003 0.000029 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507473349 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443983 -0.000874682 -0.004943359 2 6 -0.001856743 0.001194450 0.005644529 3 6 -0.002832648 -0.001194314 0.005223566 4 6 0.002611761 0.000873073 -0.004444380 5 1 0.000059155 0.000008717 -0.000050623 6 1 0.000280836 0.000302170 0.000214468 7 1 -0.000264250 -0.000326458 -0.000263935 8 1 -0.000004465 -0.000008602 -0.000077642 9 1 -0.000350226 -0.000302778 -0.000059580 10 1 0.000374614 0.000327146 0.000011787 11 1 -0.001087957 -0.001167035 -0.001198193 12 1 0.001458034 0.001133012 0.000613697 13 1 -0.001449221 -0.001133146 -0.000641831 14 1 0.001617128 0.001168447 -0.000028503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644529 RMS 0.001855357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004435487 RMS 0.001097643 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00254 0.01351 0.03790 0.03965 Eigenvalues --- 0.04566 0.04612 0.04655 0.05503 0.05531 Eigenvalues --- 0.07251 0.07488 0.08761 0.12300 0.12316 Eigenvalues --- 0.12900 0.13898 0.14230 0.14930 0.16738 Eigenvalues --- 0.18327 0.22425 0.27221 0.29248 0.30189 Eigenvalues --- 0.32389 0.33400 0.33655 0.33829 0.34098 Eigenvalues --- 0.34226 0.34283 0.34480 0.34881 0.35096 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85398759D-04 EMin= 2.45152902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01488039 RMS(Int)= 0.00019628 Iteration 2 RMS(Cart)= 0.00018512 RMS(Int)= 0.00005781 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005781 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89033 0.00015 0.00000 -0.00000 -0.00000 2.89033 R2 2.06491 0.00003 0.00000 0.00014 0.00014 2.06505 R3 2.06752 0.00017 0.00000 0.00009 0.00009 2.06762 R4 2.06627 -0.00023 0.00000 -0.00020 -0.00020 2.06607 R5 2.89853 0.00038 0.00000 0.00260 0.00260 2.90113 R6 2.06992 -0.00034 0.00000 -0.00045 -0.00045 2.06946 R7 2.07163 0.00028 0.00000 0.00002 0.00002 2.07166 R8 2.89034 0.00015 0.00000 0.00005 0.00005 2.89039 R9 2.07164 0.00028 0.00000 -0.00021 -0.00021 2.07143 R10 2.06992 -0.00034 0.00000 -0.00049 -0.00049 2.06943 R11 2.06491 0.00003 0.00000 -0.00008 -0.00008 2.06483 R12 2.06753 0.00017 0.00000 -0.00003 -0.00003 2.06749 R13 2.06626 -0.00023 0.00000 -0.00009 -0.00009 2.06618 A1 1.94625 0.00002 0.00000 0.00018 0.00018 1.94643 A2 1.94455 0.00075 0.00000 0.00034 0.00034 1.94490 A3 1.93566 -0.00076 0.00000 -0.00053 -0.00053 1.93513 A4 1.87748 -0.00028 0.00000 -0.00020 -0.00020 1.87727 A5 1.88060 0.00027 0.00000 0.00023 0.00023 1.88083 A6 1.87617 0.00000 0.00000 -0.00002 -0.00002 1.87615 A7 1.97945 0.00027 0.00000 0.00047 0.00036 1.97980 A8 1.94635 -0.00288 0.00000 -0.02373 -0.02368 1.92267 A9 1.87219 0.00271 0.00000 0.02265 0.02268 1.89487 A10 1.91184 0.00107 0.00000 0.00323 0.00310 1.91494 A11 1.89952 -0.00109 0.00000 -0.00089 -0.00102 1.89850 A12 1.84892 -0.00006 0.00000 -0.00093 -0.00079 1.84813 A13 1.97935 0.00028 0.00000 0.00048 0.00038 1.97973 A14 1.89959 -0.00109 0.00000 -0.00156 -0.00168 1.89791 A15 1.91187 0.00107 0.00000 0.00259 0.00246 1.91433 A16 1.87221 0.00271 0.00000 0.02249 0.02252 1.89473 A17 1.94634 -0.00288 0.00000 -0.02267 -0.02263 1.92371 A18 1.84892 -0.00006 0.00000 -0.00054 -0.00040 1.84851 A19 1.94628 0.00002 0.00000 0.00050 0.00050 1.94678 A20 1.94449 0.00075 0.00000 0.00069 0.00069 1.94518 A21 1.93565 -0.00076 0.00000 -0.00163 -0.00163 1.93402 A22 1.87750 -0.00027 0.00000 0.00003 0.00003 1.87753 A23 1.88061 0.00027 0.00000 0.00055 0.00055 1.88117 A24 1.87618 0.00000 0.00000 -0.00012 -0.00012 1.87605 D1 -3.13629 0.00034 0.00000 0.01140 0.01140 -3.12489 D2 -0.96807 -0.00030 0.00000 -0.00271 -0.00263 -0.97069 D3 1.04900 -0.00032 0.00000 -0.00321 -0.00329 1.04571 D4 -1.03826 0.00051 0.00000 0.01150 0.01150 -1.02676 D5 1.12996 -0.00013 0.00000 -0.00261 -0.00253 1.12743 D6 -3.13615 -0.00015 0.00000 -0.00312 -0.00320 -3.13935 D7 1.05095 0.00050 0.00000 0.01135 0.01134 1.06230 D8 -3.06402 -0.00014 0.00000 -0.00277 -0.00268 -3.06670 D9 -1.04694 -0.00016 0.00000 -0.00327 -0.00335 -1.05029 D10 -2.76461 -0.00444 0.00000 0.00000 -0.00000 -2.76461 D11 -0.68229 -0.00159 0.00000 0.02760 0.02758 -0.65471 D12 1.33180 -0.00168 0.00000 0.02749 0.02751 1.35931 D13 1.33174 -0.00168 0.00000 0.02840 0.02842 1.36016 D14 -2.86913 0.00117 0.00000 0.05600 0.05600 -2.81313 D15 -0.85504 0.00108 0.00000 0.05589 0.05593 -0.79911 D16 -0.68230 -0.00159 0.00000 0.02824 0.02823 -0.65406 D17 1.40002 0.00126 0.00000 0.05584 0.05582 1.45583 D18 -2.86908 0.00117 0.00000 0.05574 0.05574 -2.81333 D19 -3.13618 0.00034 0.00000 0.01108 0.01107 -3.12511 D20 -1.03815 0.00051 0.00000 0.01193 0.01193 -1.02622 D21 1.05103 0.00050 0.00000 0.01114 0.01114 1.06217 D22 1.04907 -0.00032 0.00000 -0.00261 -0.00269 1.04639 D23 -3.13608 -0.00015 0.00000 -0.00175 -0.00183 -3.13790 D24 -1.04690 -0.00016 0.00000 -0.00254 -0.00262 -1.04952 D25 -0.96801 -0.00031 0.00000 -0.00304 -0.00296 -0.97097 D26 1.13003 -0.00013 0.00000 -0.00219 -0.00211 1.12792 D27 -3.06398 -0.00014 0.00000 -0.00298 -0.00290 -3.06688 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.043223 0.001800 NO RMS Displacement 0.014872 0.001200 NO Predicted change in Energy=-1.962164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710030 -0.643998 0.467941 2 6 0 0.446957 0.333399 0.681096 3 6 0 1.716495 -0.333507 1.229165 4 6 0 2.664971 0.643968 1.925148 5 1 0 3.564317 0.140655 2.288142 6 1 0 2.983607 1.442565 1.248608 7 1 0 2.176778 1.114996 2.782624 8 1 0 -1.590781 -0.140264 0.062118 9 1 0 -0.436041 -1.442133 -0.228511 10 1 0 -1.000275 -1.115639 1.410625 11 1 0 1.425170 -1.108374 1.947680 12 1 0 2.237831 -0.855335 0.419762 13 1 0 0.677693 0.854805 -0.253874 14 1 0 0.123603 1.108860 1.385310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529496 0.000000 3 C 2.562009 1.535210 0.000000 4 C 3.895245 2.561973 1.529528 0.000000 5 H 4.711566 3.512504 2.181905 1.092664 0.000000 6 H 4.313483 2.826112 2.181830 1.094071 1.764321 7 H 4.097008 2.831889 2.173305 1.093373 1.766102 8 H 1.092777 2.181711 3.512465 4.711403 5.622200 9 H 1.094137 2.181647 2.826178 4.313507 4.984138 10 H 1.093316 2.174029 2.832930 4.098167 4.814957 11 H 2.639006 2.154030 1.096153 2.146699 2.500387 12 H 2.955820 2.165321 1.095094 2.167151 2.498481 13 H 2.166380 1.095113 2.165779 2.956663 3.912091 14 H 2.146863 1.096273 2.154555 2.639337 3.686603 6 7 8 9 10 6 H 0.000000 7 H 1.763939 0.000000 8 H 4.983786 4.813660 0.000000 9 H 4.711407 4.736313 1.764299 0.000000 10 H 4.737295 4.117254 1.765934 1.764008 0.000000 11 H 3.069970 2.491068 3.686263 2.882934 2.484203 12 H 2.554116 3.077182 3.911202 2.813216 3.396306 13 H 2.814276 3.396361 2.497196 2.552837 3.077139 14 H 2.882649 2.483556 2.500052 3.070047 2.492416 11 12 13 14 11 H 0.000000 12 H 1.748994 0.000000 13 H 3.042964 2.410891 0.000000 14 H 2.631817 3.043075 1.748852 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5749589 3.6235882 3.4320204 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4047496920 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.20D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001669 0.000685 0.004270 Rot= 1.000000 -0.000056 -0.000016 0.000124 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507671127 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753766 -0.000426661 -0.002468425 2 6 -0.000675539 0.000724764 0.002538147 3 6 -0.001467833 -0.000633977 0.002164235 4 6 0.001115964 0.000435339 -0.002230648 5 1 0.000021282 -0.000027560 0.000007643 6 1 0.000006130 0.000002911 -0.000014476 7 1 0.000058371 0.000003985 0.000011561 8 1 0.000025630 -0.000004668 0.000006444 9 1 -0.000014687 0.000002692 0.000023529 10 1 0.000009261 0.000002525 0.000025369 11 1 0.000020613 -0.000076535 -0.000016800 12 1 0.000096363 0.000014056 0.000013342 13 1 0.000006540 -0.000012800 -0.000036366 14 1 0.000044138 -0.000004068 -0.000023555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538147 RMS 0.000815706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333381 RMS 0.000499686 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 57 out of 101 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= -1.98D-04 DEPred=-1.96D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 9.3113D-01 4.0923D-01 Trust test= 1.01D+00 RLast= 1.36D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00254 0.01339 0.03801 0.03963 Eigenvalues --- 0.04565 0.04597 0.04655 0.05502 0.05532 Eigenvalues --- 0.07251 0.07487 0.08729 0.12295 0.12309 Eigenvalues --- 0.12896 0.13916 0.14239 0.14941 0.16744 Eigenvalues --- 0.18305 0.22452 0.27225 0.29247 0.30178 Eigenvalues --- 0.32401 0.33402 0.33658 0.33828 0.34099 Eigenvalues --- 0.34226 0.34283 0.34480 0.34880 0.35096 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.52616837D-07 EMin= 2.45136604D-03 Quartic linear search produced a step of 0.02861. Iteration 1 RMS(Cart)= 0.00121657 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89033 0.00002 -0.00000 0.00005 0.00005 2.89038 R2 2.06505 -0.00003 0.00000 -0.00008 -0.00008 2.06497 R3 2.06762 -0.00002 0.00000 -0.00007 -0.00007 2.06755 R4 2.06607 0.00002 -0.00001 0.00008 0.00007 2.06614 R5 2.90113 -0.00002 0.00007 -0.00031 -0.00024 2.90089 R6 2.06946 0.00003 -0.00001 0.00013 0.00012 2.06958 R7 2.07166 -0.00003 0.00000 -0.00010 -0.00010 2.07156 R8 2.89039 -0.00000 0.00000 -0.00002 -0.00001 2.89037 R9 2.07143 0.00004 -0.00001 0.00010 0.00010 2.07153 R10 2.06943 0.00003 -0.00001 0.00016 0.00014 2.06957 R11 2.06483 0.00003 -0.00000 0.00011 0.00011 2.06495 R12 2.06749 0.00001 -0.00000 0.00002 0.00002 2.06752 R13 2.06618 -0.00001 -0.00000 -0.00003 -0.00003 2.06615 A1 1.94643 -0.00001 0.00001 -0.00015 -0.00015 1.94628 A2 1.94490 0.00003 0.00001 0.00011 0.00011 1.94501 A3 1.93513 -0.00003 -0.00002 -0.00007 -0.00009 1.93504 A4 1.87727 -0.00000 -0.00001 0.00011 0.00010 1.87738 A5 1.88083 0.00002 0.00001 0.00004 0.00005 1.88088 A6 1.87615 -0.00000 -0.00000 -0.00002 -0.00002 1.87612 A7 1.97980 0.00008 0.00001 0.00046 0.00047 1.98027 A8 1.92267 -0.00095 -0.00068 0.00019 -0.00049 1.92218 A9 1.89487 0.00093 0.00065 -0.00027 0.00038 1.89525 A10 1.91494 0.00001 0.00009 -0.00046 -0.00037 1.91457 A11 1.89850 -0.00006 -0.00003 0.00010 0.00007 1.89857 A12 1.84813 0.00001 -0.00002 -0.00006 -0.00008 1.84805 A13 1.97973 0.00007 0.00001 0.00039 0.00040 1.98013 A14 1.89791 -0.00003 -0.00005 0.00071 0.00066 1.89857 A15 1.91433 0.00007 0.00007 0.00008 0.00015 1.91448 A16 1.89473 0.00093 0.00064 -0.00009 0.00055 1.89528 A17 1.92371 -0.00101 -0.00065 -0.00072 -0.00136 1.92235 A18 1.84851 -0.00001 -0.00001 -0.00041 -0.00041 1.84810 A19 1.94678 -0.00004 0.00001 -0.00043 -0.00042 1.94636 A20 1.94518 -0.00001 0.00002 -0.00024 -0.00023 1.94496 A21 1.93402 0.00008 -0.00005 0.00092 0.00087 1.93489 A22 1.87753 0.00001 0.00000 -0.00004 -0.00004 1.87749 A23 1.88117 -0.00003 0.00002 -0.00027 -0.00026 1.88091 A24 1.87605 -0.00002 -0.00000 0.00007 0.00006 1.87611 D1 -3.12489 0.00043 0.00033 0.00107 0.00140 -3.12349 D2 -0.97069 -0.00023 -0.00008 0.00095 0.00088 -0.96981 D3 1.04571 -0.00021 -0.00009 0.00083 0.00074 1.04645 D4 -1.02676 0.00044 0.00033 0.00118 0.00151 -1.02525 D5 1.12743 -0.00022 -0.00007 0.00106 0.00099 1.12842 D6 -3.13935 -0.00020 -0.00009 0.00094 0.00085 -3.13850 D7 1.06230 0.00043 0.00032 0.00117 0.00150 1.06379 D8 -3.06670 -0.00022 -0.00008 0.00105 0.00098 -3.06572 D9 -1.05029 -0.00020 -0.00010 0.00093 0.00083 -1.04946 D10 -2.76461 -0.00233 -0.00000 0.00000 0.00000 -2.76460 D11 -0.65471 -0.00112 0.00079 0.00064 0.00143 -0.65328 D12 1.35931 -0.00112 0.00079 0.00060 0.00139 1.36069 D13 1.36016 -0.00116 0.00081 -0.00023 0.00059 1.36074 D14 -2.81313 0.00005 0.00160 0.00041 0.00201 -2.81112 D15 -0.79911 0.00005 0.00160 0.00037 0.00197 -0.79714 D16 -0.65406 -0.00114 0.00081 0.00003 0.00084 -0.65322 D17 1.45583 0.00007 0.00160 0.00067 0.00227 1.45810 D18 -2.81333 0.00008 0.00160 0.00063 0.00222 -2.81111 D19 -3.12511 0.00044 0.00032 0.00171 0.00203 -3.12308 D20 -1.02622 0.00042 0.00034 0.00119 0.00153 -1.02469 D21 1.06217 0.00045 0.00032 0.00172 0.00204 1.06421 D22 1.04639 -0.00023 -0.00008 0.00062 0.00054 1.04692 D23 -3.13790 -0.00025 -0.00005 0.00009 0.00004 -3.13786 D24 -1.04952 -0.00022 -0.00007 0.00063 0.00055 -1.04897 D25 -0.97097 -0.00019 -0.00008 0.00155 0.00147 -0.96950 D26 1.12792 -0.00021 -0.00006 0.00103 0.00097 1.12889 D27 -3.06688 -0.00019 -0.00008 0.00156 0.00148 -3.06539 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003178 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-4.171213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710429 -0.643999 0.467880 2 6 0 0.446765 0.333165 0.681184 3 6 0 1.716287 -0.333306 1.229468 4 6 0 2.664871 0.644050 1.925455 5 1 0 3.564964 0.140571 2.286543 6 1 0 2.982285 1.443362 1.249167 7 1 0 2.178202 1.114112 2.784306 8 1 0 -1.590418 -0.140225 0.060569 9 1 0 -0.436122 -1.443113 -0.227265 10 1 0 -1.001889 -1.114358 1.410874 11 1 0 1.425692 -1.109277 1.947163 12 1 0 2.238705 -0.854089 0.419988 13 1 0 0.677755 0.853838 -0.254206 14 1 0 0.123628 1.109269 1.384708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529525 0.000000 3 C 2.562323 1.535085 0.000000 4 C 3.895670 2.562197 1.529520 0.000000 5 H 4.711907 3.512468 2.181644 1.092723 0.000000 6 H 4.313192 2.825598 2.181671 1.094082 1.764350 7 H 4.098899 2.833879 2.173914 1.093357 1.765972 8 H 1.092735 2.181599 3.512535 4.711727 5.622434 9 H 1.094099 2.181726 2.826059 4.313537 4.983570 10 H 1.093354 2.174022 2.833978 4.099015 4.816408 11 H 2.639654 2.154446 1.096204 2.147136 2.500756 12 H 2.956995 2.165373 1.095168 2.166210 2.496465 13 H 2.166098 1.095177 2.165445 2.956952 3.911539 14 H 2.147131 1.096222 2.154457 2.639461 3.687069 6 7 8 9 10 6 H 0.000000 7 H 1.763974 0.000000 8 H 4.982984 4.816077 0.000000 9 H 4.711379 4.737472 1.764302 0.000000 10 H 4.737270 4.118904 1.765963 1.763993 0.000000 11 H 3.070203 2.492095 3.687169 2.882001 2.486118 12 H 2.553180 3.076926 3.911644 2.814353 3.398683 13 H 2.813988 3.398770 2.496368 2.552926 3.076929 14 H 2.881304 2.485995 2.500507 3.070249 2.492387 11 12 13 14 11 H 0.000000 12 H 1.748821 0.000000 13 H 3.042903 2.410004 0.000000 14 H 2.633187 3.042862 1.748812 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5804141 3.6227614 3.4313900 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4003928424 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.20D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000174 -0.000033 0.000106 Rot= 1.000000 0.000010 0.000018 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507671552 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781935 -0.000425728 -0.002345305 2 6 -0.000658241 0.000767902 0.002400033 3 6 -0.001311839 -0.000754640 0.002107130 4 6 0.001153386 0.000419784 -0.002173042 5 1 0.000002850 -0.000000086 -0.000001235 6 1 0.000004723 0.000001796 -0.000003965 7 1 0.000003172 0.000000705 -0.000002434 8 1 0.000002689 -0.000001488 0.000001634 9 1 -0.000000359 0.000000438 0.000003578 10 1 0.000005946 0.000001921 0.000002601 11 1 0.000001010 -0.000005255 0.000002513 12 1 0.000006417 -0.000000088 0.000002914 13 1 0.000005044 -0.000001115 0.000004432 14 1 0.000003265 -0.000004145 0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400033 RMS 0.000787334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270407 RMS 0.000485393 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 57 out of 101 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= -4.25D-07 DEPred=-4.17D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.46D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00258 0.01352 0.03783 0.03973 Eigenvalues --- 0.04564 0.04569 0.04663 0.05462 0.05531 Eigenvalues --- 0.07246 0.07382 0.08727 0.12257 0.12304 Eigenvalues --- 0.12824 0.13838 0.14291 0.14934 0.16706 Eigenvalues --- 0.18323 0.22540 0.27237 0.29245 0.30167 Eigenvalues --- 0.32418 0.33403 0.33657 0.33824 0.34052 Eigenvalues --- 0.34221 0.34278 0.34475 0.34883 0.35060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82485670D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96280 0.03720 Iteration 1 RMS(Cart)= 0.00010372 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89038 -0.00000 -0.00000 -0.00000 -0.00000 2.89038 R2 2.06497 -0.00000 0.00000 -0.00001 -0.00001 2.06496 R3 2.06755 -0.00000 0.00000 -0.00001 -0.00001 2.06754 R4 2.06614 -0.00000 -0.00000 0.00000 -0.00000 2.06614 R5 2.90089 0.00001 0.00001 0.00002 0.00003 2.90092 R6 2.06958 -0.00000 -0.00000 -0.00000 -0.00001 2.06957 R7 2.07156 -0.00000 0.00000 -0.00002 -0.00001 2.07155 R8 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R9 2.07153 0.00001 -0.00000 0.00002 0.00002 2.07154 R10 2.06957 0.00000 -0.00001 0.00001 0.00000 2.06957 R11 2.06495 0.00000 -0.00000 0.00001 0.00001 2.06496 R12 2.06752 0.00000 -0.00000 0.00001 0.00001 2.06753 R13 2.06615 -0.00000 0.00000 -0.00001 -0.00001 2.06614 A1 1.94628 0.00000 0.00001 0.00002 0.00002 1.94630 A2 1.94501 0.00000 -0.00000 0.00001 0.00001 1.94502 A3 1.93504 -0.00001 0.00000 -0.00008 -0.00007 1.93497 A4 1.87738 0.00000 -0.00000 0.00002 0.00002 1.87740 A5 1.88088 0.00000 -0.00000 0.00003 0.00003 1.88091 A6 1.87612 0.00000 0.00000 -0.00000 -0.00000 1.87612 A7 1.98027 -0.00000 -0.00002 -0.00002 -0.00003 1.98024 A8 1.92218 -0.00090 0.00002 0.00005 0.00007 1.92224 A9 1.89525 0.00092 -0.00001 0.00003 0.00001 1.89526 A10 1.91457 0.00003 0.00001 -0.00004 -0.00003 1.91454 A11 1.89857 -0.00002 -0.00000 -0.00004 -0.00004 1.89853 A12 1.84805 -0.00001 0.00000 0.00003 0.00003 1.84808 A13 1.98013 0.00000 -0.00001 0.00003 0.00002 1.98014 A14 1.89857 -0.00002 -0.00002 0.00003 0.00000 1.89857 A15 1.91448 0.00004 -0.00001 0.00006 0.00005 1.91453 A16 1.89528 0.00092 -0.00002 0.00003 0.00001 1.89528 A17 1.92235 -0.00091 0.00005 -0.00011 -0.00006 1.92228 A18 1.84810 -0.00001 0.00002 -0.00003 -0.00002 1.84808 A19 1.94636 -0.00000 0.00002 -0.00003 -0.00002 1.94635 A20 1.94496 0.00000 0.00001 -0.00001 0.00000 1.94496 A21 1.93489 0.00000 -0.00003 0.00008 0.00004 1.93494 A22 1.87749 -0.00000 0.00000 -0.00004 -0.00004 1.87745 A23 1.88091 -0.00000 0.00001 -0.00001 -0.00000 1.88091 A24 1.87611 -0.00000 -0.00000 0.00001 0.00001 1.87612 D1 -3.12349 0.00042 -0.00005 0.00006 0.00000 -3.12348 D2 -0.96981 -0.00022 -0.00003 0.00002 -0.00001 -0.96982 D3 1.04645 -0.00020 -0.00003 0.00010 0.00007 1.04652 D4 -1.02525 0.00042 -0.00006 0.00011 0.00005 -1.02520 D5 1.12842 -0.00022 -0.00004 0.00008 0.00004 1.12846 D6 -3.13850 -0.00020 -0.00003 0.00015 0.00012 -3.13838 D7 1.06379 0.00042 -0.00006 0.00006 0.00000 1.06380 D8 -3.06572 -0.00022 -0.00004 0.00003 -0.00001 -3.06573 D9 -1.04946 -0.00020 -0.00003 0.00010 0.00007 -1.04938 D10 -2.76460 -0.00227 -0.00000 0.00000 0.00000 -2.76460 D11 -0.65328 -0.00112 -0.00005 0.00007 0.00002 -0.65326 D12 1.36069 -0.00112 -0.00005 0.00008 0.00003 1.36072 D13 1.36074 -0.00112 -0.00002 -0.00002 -0.00004 1.36070 D14 -2.81112 0.00003 -0.00007 0.00005 -0.00002 -2.81114 D15 -0.79714 0.00003 -0.00007 0.00006 -0.00001 -0.79715 D16 -0.65322 -0.00112 -0.00003 -0.00001 -0.00004 -0.65326 D17 1.45810 0.00003 -0.00008 0.00007 -0.00002 1.45809 D18 -2.81111 0.00003 -0.00008 0.00008 -0.00001 -2.81112 D19 -3.12308 0.00042 -0.00008 -0.00014 -0.00022 -3.12330 D20 -1.02469 0.00042 -0.00006 -0.00022 -0.00027 -1.02496 D21 1.06421 0.00042 -0.00008 -0.00016 -0.00024 1.06397 D22 1.04692 -0.00020 -0.00002 -0.00022 -0.00024 1.04669 D23 -3.13786 -0.00021 -0.00000 -0.00029 -0.00029 -3.13816 D24 -1.04897 -0.00020 -0.00002 -0.00023 -0.00025 -1.04922 D25 -0.96950 -0.00021 -0.00005 -0.00013 -0.00018 -0.96968 D26 1.12889 -0.00022 -0.00004 -0.00020 -0.00024 1.12866 D27 -3.06539 -0.00022 -0.00006 -0.00015 -0.00020 -3.06559 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.951027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5295 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5137 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4409 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8697 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5657 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7666 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4612 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1327 -DE/DX = -0.0009 ! ! A9 A(1,2,14) 108.5897 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 109.6966 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.78 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8857 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4528 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7801 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.6915 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5914 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 110.1423 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.8883 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5184 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4378 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8612 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.572 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7681 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4934 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9627 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.5663 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.957 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.7426 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.6538 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.8228 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.9508 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.6528 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.1294 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -158.4002 -DE/DX = -0.0023 ! ! D11 D(1,2,3,11) -37.4301 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) 77.9621 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) 77.9649 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) -161.0651 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -45.6729 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -37.4269 -DE/DX = -0.0011 ! ! D17 D(14,2,3,11) 83.5432 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -161.0646 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9394 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -58.7102 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.9748 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 59.9844 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.7864 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.1014 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.5483 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.6809 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.6341 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901115 RMS(Int)= 0.00637211 Iteration 2 RMS(Cart)= 0.00006465 RMS(Int)= 0.00637201 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637201 Iteration 1 RMS(Cart)= 0.00593788 RMS(Int)= 0.00419409 Iteration 2 RMS(Cart)= 0.00391161 RMS(Int)= 0.00464202 Iteration 3 RMS(Cart)= 0.00257625 RMS(Int)= 0.00533597 Iteration 4 RMS(Cart)= 0.00169653 RMS(Int)= 0.00590778 Iteration 5 RMS(Cart)= 0.00111711 RMS(Int)= 0.00632022 Iteration 6 RMS(Cart)= 0.00073554 RMS(Int)= 0.00660429 Iteration 7 RMS(Cart)= 0.00048428 RMS(Int)= 0.00679603 Iteration 8 RMS(Cart)= 0.00031884 RMS(Int)= 0.00692413 Iteration 9 RMS(Cart)= 0.00020992 RMS(Int)= 0.00700922 Iteration 10 RMS(Cart)= 0.00013820 RMS(Int)= 0.00706556 Iteration 11 RMS(Cart)= 0.00009099 RMS(Int)= 0.00710279 Iteration 12 RMS(Cart)= 0.00005990 RMS(Int)= 0.00712735 Iteration 13 RMS(Cart)= 0.00003944 RMS(Int)= 0.00714355 Iteration 14 RMS(Cart)= 0.00002596 RMS(Int)= 0.00715422 Iteration 15 RMS(Cart)= 0.00001709 RMS(Int)= 0.00716125 Iteration 16 RMS(Cart)= 0.00001125 RMS(Int)= 0.00716589 Iteration 17 RMS(Cart)= 0.00000741 RMS(Int)= 0.00716894 Iteration 18 RMS(Cart)= 0.00000488 RMS(Int)= 0.00717094 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00717227 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00717314 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717371 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710653 -0.640852 0.482731 2 6 0 0.457646 0.331480 0.653791 3 6 0 1.728711 -0.331563 1.202697 4 6 0 2.654190 0.640883 1.935799 5 1 0 3.550662 0.138292 2.307018 6 1 0 2.979161 1.454592 1.280539 7 1 0 2.145600 1.091736 2.792283 8 1 0 -1.595519 -0.138092 0.084847 9 1 0 -0.456700 -1.454484 -0.203285 10 1 0 -0.985367 -1.091834 1.440148 11 1 0 1.440513 -1.107358 1.921562 12 1 0 2.251342 -0.851838 0.393026 13 1 0 0.688694 0.851749 -0.281804 14 1 0 0.132014 1.107288 1.356483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529579 0.000000 3 C 2.562129 1.535100 0.000000 4 C 3.882836 2.562046 1.529575 0.000000 5 H 4.700414 3.512439 2.181695 1.092732 0.000000 6 H 4.317651 2.830588 2.181750 1.094118 1.764346 7 H 4.061289 2.828484 2.174019 1.093388 1.765994 8 H 1.092734 2.181669 3.512481 4.700303 5.612273 9 H 1.094124 2.181806 2.830858 4.317855 4.989740 10 H 1.093389 2.174044 2.828536 4.061324 4.779146 11 H 2.629711 2.154885 1.096213 2.128276 2.480514 12 H 2.970854 2.164621 1.095170 2.184182 2.516338 13 H 2.184157 1.095172 2.164627 2.970758 3.924523 14 H 2.128267 1.096216 2.154851 2.629545 3.678263 6 7 8 9 10 6 H 0.000000 7 H 1.764046 0.000000 8 H 4.989390 4.778980 0.000000 9 H 4.740210 4.714724 1.764318 0.000000 10 H 4.714578 4.049593 1.765998 1.764051 0.000000 11 H 3.056458 2.468059 3.678382 2.869650 2.473236 12 H 2.576241 3.089513 3.924633 2.837650 3.410330 13 H 2.837353 3.410305 2.516316 2.576199 3.089517 14 H 2.869256 2.473113 2.480403 3.056491 2.468133 11 12 13 14 11 H 0.000000 12 H 1.749045 0.000000 13 H 3.042722 2.408210 0.000000 14 H 2.633655 3.042692 1.749050 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2549670 3.6321123 3.4503027 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4384281401 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003438 0.000208 -0.008043 Rot= 1.000000 -0.000019 -0.000002 0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507032590 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001432566 -0.001074581 -0.005205125 2 6 -0.001826652 0.001512576 0.005914797 3 6 -0.003055759 -0.001508721 0.005381811 4 6 0.002805535 0.001070532 -0.004612858 5 1 0.000060265 0.000009090 -0.000042446 6 1 0.000272827 0.000296181 0.000225549 7 1 -0.000254099 -0.000320017 -0.000273556 8 1 -0.000010833 -0.000009032 -0.000070630 9 1 -0.000351150 -0.000295573 -0.000042299 10 1 0.000375865 0.000320614 -0.000000526 11 1 -0.001047161 -0.001168676 -0.001252876 12 1 0.001440365 0.001144036 0.000664947 13 1 -0.001471833 -0.001144332 -0.000591458 14 1 0.001630063 0.001167904 -0.000095332 ------------------------------------------------------------------- Cartesian Forces: Max 0.005914797 RMS 0.001942130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679584 RMS 0.001144003 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00258 0.01353 0.03768 0.03976 Eigenvalues --- 0.04566 0.04580 0.04665 0.05464 0.05531 Eigenvalues --- 0.07248 0.07381 0.08729 0.12273 0.12304 Eigenvalues --- 0.12826 0.13821 0.14292 0.14936 0.16710 Eigenvalues --- 0.18352 0.22502 0.27233 0.29247 0.30171 Eigenvalues --- 0.32418 0.33402 0.33655 0.33824 0.34052 Eigenvalues --- 0.34220 0.34277 0.34475 0.34884 0.35060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95160915D-04 EMin= 2.44890940D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01489222 RMS(Int)= 0.00020258 Iteration 2 RMS(Cart)= 0.00019096 RMS(Int)= 0.00005988 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005988 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89049 0.00016 0.00000 0.00005 0.00005 2.89054 R2 2.06497 0.00003 0.00000 -0.00009 -0.00009 2.06488 R3 2.06760 0.00017 0.00000 -0.00008 -0.00008 2.06751 R4 2.06621 -0.00023 0.00000 -0.00015 -0.00015 2.06606 R5 2.90092 0.00042 0.00000 0.00286 0.00286 2.90378 R6 2.06957 -0.00035 0.00000 -0.00050 -0.00050 2.06907 R7 2.07155 0.00028 0.00000 -0.00023 -0.00023 2.07132 R8 2.89048 0.00016 0.00000 0.00005 0.00005 2.89053 R9 2.07154 0.00028 0.00000 0.00010 0.00010 2.07164 R10 2.06957 -0.00035 0.00000 -0.00035 -0.00035 2.06922 R11 2.06496 0.00003 0.00000 0.00014 0.00014 2.06511 R12 2.06758 0.00017 0.00000 0.00016 0.00016 2.06775 R13 2.06620 -0.00023 0.00000 -0.00021 -0.00021 2.06599 A1 1.94631 0.00002 0.00000 0.00030 0.00030 1.94661 A2 1.94503 0.00075 0.00000 0.00061 0.00061 1.94564 A3 1.93497 -0.00076 0.00000 -0.00164 -0.00164 1.93333 A4 1.87737 -0.00027 0.00000 0.00021 0.00021 1.87758 A5 1.88089 0.00027 0.00000 0.00063 0.00063 1.88152 A6 1.87614 0.00000 0.00000 -0.00007 -0.00007 1.87607 A7 1.97997 0.00030 0.00000 0.00049 0.00038 1.98035 A8 1.94721 -0.00298 0.00000 -0.02298 -0.02293 1.92427 A9 1.86992 0.00281 0.00000 0.02283 0.02285 1.89277 A10 1.91344 0.00107 0.00000 0.00264 0.00251 1.91595 A11 1.89909 -0.00109 0.00000 -0.00140 -0.00153 1.89756 A12 1.84843 -0.00007 0.00000 -0.00072 -0.00058 1.84785 A13 1.97988 0.00031 0.00000 0.00121 0.00110 1.98097 A14 1.89914 -0.00109 0.00000 -0.00087 -0.00101 1.89813 A15 1.91343 0.00107 0.00000 0.00361 0.00348 1.91691 A16 1.86994 0.00281 0.00000 0.02279 0.02281 1.89275 A17 1.94725 -0.00299 0.00000 -0.02462 -0.02457 1.92268 A18 1.84843 -0.00006 0.00000 -0.00132 -0.00117 1.84726 A19 1.94636 0.00002 0.00000 -0.00013 -0.00013 1.94623 A20 1.94496 0.00075 0.00000 0.00052 0.00052 1.94549 A21 1.93494 -0.00076 0.00000 -0.00025 -0.00025 1.93469 A22 1.87742 -0.00027 0.00000 -0.00049 -0.00049 1.87694 A23 1.88089 0.00026 0.00000 0.00028 0.00028 1.88118 A24 1.87614 0.00000 0.00000 0.00006 0.00006 1.87620 D1 -3.13510 0.00038 0.00000 0.01152 0.01152 -3.12358 D2 -0.96365 -0.00033 0.00000 -0.00286 -0.00278 -0.96643 D3 1.05196 -0.00035 0.00000 -0.00255 -0.00263 1.04933 D4 -1.03683 0.00056 0.00000 0.01242 0.01241 -1.02442 D5 1.13461 -0.00015 0.00000 -0.00197 -0.00188 1.13273 D6 -3.13296 -0.00017 0.00000 -0.00166 -0.00174 -3.13469 D7 1.05220 0.00055 0.00000 0.01164 0.01163 1.06383 D8 -3.05955 -0.00017 0.00000 -0.00275 -0.00266 -3.06221 D9 -1.04393 -0.00018 0.00000 -0.00244 -0.00252 -1.04645 D10 -2.70177 -0.00468 0.00000 0.00000 -0.00000 -2.70177 D11 -0.62229 -0.00170 0.00000 0.02888 0.02886 -0.59343 D12 1.39181 -0.00180 0.00000 0.02879 0.02881 1.42062 D13 1.39179 -0.00180 0.00000 0.02791 0.02793 1.41972 D14 -2.81191 0.00118 0.00000 0.05679 0.05679 -2.75512 D15 -0.79781 0.00108 0.00000 0.05670 0.05674 -0.74107 D16 -0.62229 -0.00170 0.00000 0.02811 0.02809 -0.59420 D17 1.45719 0.00128 0.00000 0.05698 0.05696 1.51415 D18 -2.81189 0.00118 0.00000 0.05690 0.05690 -2.75499 D19 -3.13491 0.00038 0.00000 0.00908 0.00908 -3.12583 D20 -1.03659 0.00056 0.00000 0.00873 0.00873 -1.02786 D21 1.05237 0.00055 0.00000 0.00898 0.00898 1.06135 D22 1.05213 -0.00035 0.00000 -0.00606 -0.00615 1.04598 D23 -3.13273 -0.00017 0.00000 -0.00641 -0.00650 -3.13923 D24 -1.04377 -0.00018 0.00000 -0.00616 -0.00625 -1.05002 D25 -0.96351 -0.00033 0.00000 -0.00476 -0.00467 -0.96818 D26 1.13480 -0.00015 0.00000 -0.00511 -0.00502 1.12978 D27 -3.05941 -0.00016 0.00000 -0.00486 -0.00477 -3.06419 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.046007 0.001800 NO RMS Displacement 0.014883 0.001200 NO Predicted change in Energy=-2.012714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713628 -0.640049 0.485853 2 6 0 0.454785 0.332115 0.657330 3 6 0 1.727328 -0.331428 1.206441 4 6 0 2.653707 0.639785 1.940096 5 1 0 3.554272 0.138011 2.302638 6 1 0 2.972321 1.458920 1.288340 7 1 0 2.148490 1.083207 2.802291 8 1 0 -1.594982 -0.139734 0.077357 9 1 0 -0.456147 -1.460443 -0.190659 10 1 0 -0.994724 -1.081579 1.445731 11 1 0 1.437608 -1.127228 1.902545 12 1 0 2.267949 -0.827492 0.393645 13 1 0 0.676640 0.829372 -0.292581 14 1 0 0.146676 1.126543 1.346808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529607 0.000000 3 C 2.563740 1.536612 0.000000 4 C 3.884810 2.564256 1.529602 0.000000 5 H 4.703303 3.514475 2.181684 1.092808 0.000000 6 H 4.316929 2.829461 2.182214 1.094204 1.764162 7 H 4.065368 2.834366 2.173777 1.093274 1.766146 8 H 1.092689 2.181870 3.514161 4.704127 5.616390 9 H 1.094080 2.182234 2.827388 4.315352 4.985483 10 H 1.093312 2.172829 2.833647 4.064301 4.786967 11 H 2.621484 2.155501 1.096265 2.145377 2.498234 12 H 2.988886 2.168359 1.094983 2.166385 2.496213 13 H 2.167488 1.094905 2.167595 2.988241 3.936230 14 H 2.145277 1.096097 2.154958 2.621857 3.674577 6 7 8 9 10 6 H 0.000000 7 H 1.764059 0.000000 8 H 4.988229 4.788991 0.000000 9 H 4.739673 4.712965 1.764384 0.000000 10 H 4.713423 4.050475 1.766304 1.763909 0.000000 11 H 3.069325 2.490165 3.674651 2.842330 2.475278 12 H 2.554270 3.076787 3.936405 2.857050 3.437511 13 H 2.857585 3.436424 2.497256 2.556726 3.076837 14 H 2.845727 2.475392 2.499667 3.069153 2.487646 11 12 13 14 11 H 0.000000 12 H 1.748167 0.000000 13 H 3.037423 2.397576 0.000000 14 H 2.656094 3.037528 1.748363 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2566290 3.6277155 3.4461081 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3949628179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.66D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002216 0.000953 0.004157 Rot= 1.000000 -0.000102 -0.000018 0.000105 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507234745 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000903454 -0.000511003 -0.002545533 2 6 -0.000491103 0.000891226 0.002776012 3 6 -0.001501523 -0.001035037 0.002407608 4 6 0.001412197 0.000571148 -0.002434463 5 1 -0.000028131 0.000002692 0.000001734 6 1 -0.000051989 -0.000019315 0.000031314 7 1 -0.000026155 -0.000000364 0.000021570 8 1 -0.000034522 0.000011314 -0.000005162 9 1 0.000003727 -0.000002508 -0.000026921 10 1 -0.000061573 -0.000024068 -0.000016819 11 1 -0.000001428 0.000032921 -0.000058386 12 1 -0.000038070 0.000040113 -0.000045008 13 1 -0.000075690 -0.000030388 -0.000070642 14 1 -0.000009196 0.000073268 -0.000035304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776012 RMS 0.000895877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523737 RMS 0.000540414 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.3113D-01 4.1627D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00258 0.01329 0.03781 0.03974 Eigenvalues --- 0.04565 0.04569 0.04664 0.05464 0.05534 Eigenvalues --- 0.07249 0.07391 0.08751 0.12256 0.12305 Eigenvalues --- 0.12824 0.13835 0.14290 0.15030 0.16704 Eigenvalues --- 0.18332 0.22534 0.27239 0.29245 0.30170 Eigenvalues --- 0.32437 0.33404 0.33658 0.33825 0.34052 Eigenvalues --- 0.34222 0.34278 0.34475 0.34883 0.35061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.78558768D-07 EMin= 2.44938293D-03 Quartic linear search produced a step of 0.02549. Iteration 1 RMS(Cart)= 0.00131755 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89054 0.00000 0.00000 0.00000 0.00000 2.89054 R2 2.06488 0.00004 -0.00000 0.00012 0.00012 2.06500 R3 2.06751 0.00002 -0.00000 0.00005 0.00005 2.06756 R4 2.06606 0.00001 -0.00000 0.00004 0.00003 2.06609 R5 2.90378 -0.00004 0.00007 -0.00023 -0.00016 2.90361 R6 2.06907 0.00003 -0.00001 0.00014 0.00012 2.06919 R7 2.07132 0.00003 -0.00001 0.00009 0.00008 2.07141 R8 2.89053 0.00000 0.00000 0.00002 0.00002 2.89055 R9 2.07164 -0.00006 0.00000 -0.00022 -0.00022 2.07142 R10 2.06922 -0.00000 -0.00001 0.00002 0.00001 2.06923 R11 2.06511 -0.00002 0.00000 -0.00010 -0.00009 2.06501 R12 2.06775 -0.00005 0.00000 -0.00015 -0.00014 2.06760 R13 2.06599 0.00003 -0.00001 0.00011 0.00010 2.06609 A1 1.94661 -0.00001 0.00001 -0.00021 -0.00020 1.94641 A2 1.94564 -0.00002 0.00002 -0.00032 -0.00031 1.94533 A3 1.93333 0.00010 -0.00004 0.00099 0.00095 1.93427 A4 1.87758 -0.00000 0.00001 -0.00017 -0.00016 1.87742 A5 1.88152 -0.00005 0.00002 -0.00034 -0.00033 1.88120 A6 1.87607 -0.00002 -0.00000 0.00003 0.00003 1.87610 A7 1.98035 0.00006 0.00001 0.00037 0.00037 1.98073 A8 1.92427 -0.00109 -0.00058 -0.00089 -0.00147 1.92280 A9 1.89277 0.00101 0.00058 0.00001 0.00059 1.89336 A10 1.91595 0.00007 0.00006 -0.00008 -0.00002 1.91593 A11 1.89756 -0.00002 -0.00004 0.00088 0.00084 1.89840 A12 1.84785 -0.00001 -0.00001 -0.00030 -0.00031 1.84755 A13 1.98097 -0.00001 0.00003 -0.00015 -0.00012 1.98085 A14 1.89813 -0.00002 -0.00003 0.00036 0.00033 1.89846 A15 1.91691 -0.00001 0.00009 -0.00093 -0.00085 1.91607 A16 1.89275 0.00102 0.00058 -0.00004 0.00054 1.89329 A17 1.92268 -0.00095 -0.00063 0.00056 -0.00007 1.92261 A18 1.84726 -0.00000 -0.00003 0.00024 0.00021 1.84747 A19 1.94623 0.00000 -0.00000 0.00014 0.00013 1.94636 A20 1.94549 -0.00001 0.00001 -0.00017 -0.00015 1.94533 A21 1.93469 -0.00003 -0.00001 -0.00024 -0.00025 1.93444 A22 1.87694 0.00002 -0.00001 0.00039 0.00038 1.87732 A23 1.88118 0.00001 0.00001 -0.00000 0.00001 1.88118 A24 1.87620 0.00001 0.00000 -0.00011 -0.00011 1.87609 D1 -3.12358 0.00048 0.00029 0.00026 0.00055 -3.12303 D2 -0.96643 -0.00021 -0.00007 -0.00027 -0.00034 -0.96677 D3 1.04933 -0.00025 -0.00007 -0.00110 -0.00117 1.04816 D4 -1.02442 0.00046 0.00032 -0.00032 -0.00001 -1.02443 D5 1.13273 -0.00024 -0.00005 -0.00085 -0.00089 1.13184 D6 -3.13469 -0.00027 -0.00004 -0.00168 -0.00173 -3.13642 D7 1.06383 0.00048 0.00030 0.00016 0.00046 1.06429 D8 -3.06221 -0.00021 -0.00007 -0.00036 -0.00043 -3.06264 D9 -1.04645 -0.00025 -0.00006 -0.00120 -0.00126 -1.04771 D10 -2.70177 -0.00252 -0.00000 0.00000 0.00000 -2.70177 D11 -0.59343 -0.00124 0.00074 0.00011 0.00085 -0.59258 D12 1.42062 -0.00126 0.00073 0.00009 0.00083 1.42145 D13 1.41972 -0.00120 0.00071 0.00096 0.00168 1.42140 D14 -2.75512 0.00008 0.00145 0.00108 0.00252 -2.75260 D15 -0.74107 0.00006 0.00145 0.00105 0.00250 -0.73857 D16 -0.59420 -0.00122 0.00072 0.00087 0.00159 -0.59261 D17 1.51415 0.00006 0.00145 0.00098 0.00243 1.51658 D18 -2.75499 0.00005 0.00145 0.00096 0.00241 -2.75258 D19 -3.12583 0.00048 0.00023 0.00222 0.00245 -3.12338 D20 -1.02786 0.00050 0.00022 0.00270 0.00293 -1.02494 D21 1.06135 0.00049 0.00023 0.00229 0.00252 1.06388 D22 1.04598 -0.00022 -0.00016 0.00188 0.00173 1.04771 D23 -3.13923 -0.00019 -0.00017 0.00237 0.00220 -3.13703 D24 -1.05002 -0.00021 -0.00016 0.00196 0.00180 -1.04822 D25 -0.96818 -0.00028 -0.00012 0.00132 0.00120 -0.96698 D26 1.12978 -0.00025 -0.00013 0.00180 0.00167 1.13146 D27 -3.06419 -0.00027 -0.00012 0.00139 0.00127 -3.06292 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004346 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-5.494394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713714 -0.639846 0.486145 2 6 0 0.455126 0.331810 0.657611 3 6 0 1.727486 -0.331682 1.206968 4 6 0 2.653813 0.639785 1.940374 5 1 0 3.555500 0.138802 2.301065 6 1 0 2.970021 1.460170 1.289144 7 1 0 2.149118 1.081460 2.803839 8 1 0 -1.594544 -0.139096 0.076889 9 1 0 -0.456204 -1.460368 -0.190247 10 1 0 -0.996197 -1.081275 1.445683 11 1 0 1.437997 -1.127815 1.902606 12 1 0 2.267892 -0.827058 0.393601 13 1 0 0.676745 0.827336 -0.293335 14 1 0 0.147256 1.127778 1.345489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529608 0.000000 3 C 2.563983 1.536527 0.000000 4 C 3.884904 2.564090 1.529612 0.000000 5 H 4.703872 3.514330 2.181751 1.092758 0.000000 6 H 4.315643 2.827849 2.182058 1.094129 1.764308 7 H 4.065760 2.835115 2.173647 1.093328 1.766153 8 H 1.092750 2.181774 3.514264 4.704017 5.616684 9 H 1.094108 2.182037 2.827480 4.315367 4.985754 10 H 1.093330 2.173523 2.835018 4.065629 4.789385 11 H 2.621895 2.155587 1.096150 2.145705 2.499382 12 H 2.988911 2.167671 1.094990 2.166350 2.495844 13 H 2.166469 1.094970 2.167553 2.988885 3.936016 14 H 2.145749 1.096141 2.155537 2.621995 3.675232 6 7 8 9 10 6 H 0.000000 7 H 1.763974 0.000000 8 H 4.986228 4.789678 0.000000 9 H 4.738898 4.713081 1.764352 0.000000 10 H 4.713208 4.051545 1.766159 1.763964 0.000000 11 H 3.069381 2.489741 3.675202 2.842291 2.477144 12 H 2.554681 3.076654 3.935989 2.857037 3.438864 13 H 2.857242 3.438742 2.495959 2.554953 3.076640 14 H 2.842826 2.477172 2.499637 3.069389 2.489466 11 12 13 14 11 H 0.000000 12 H 1.748222 0.000000 13 H 3.037149 2.395965 0.000000 14 H 2.657836 3.037198 1.748247 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2580418 3.6274983 3.4459697 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3940627316 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.66D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000195 -0.000120 0.000335 Rot= 1.000000 0.000030 0.000012 0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507235335 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827574 -0.000527132 -0.002529036 2 6 -0.000610031 0.000957282 0.002624307 3 6 -0.001458658 -0.000969458 0.002266118 4 6 0.001293130 0.000545780 -0.002350376 5 1 -0.000001616 -0.000001156 0.000003509 6 1 -0.000009695 -0.000004787 0.000004195 7 1 -0.000001743 -0.000002502 0.000002949 8 1 -0.000004344 0.000000052 -0.000000703 9 1 -0.000003173 -0.000002698 -0.000004837 10 1 -0.000006242 -0.000004686 0.000000102 11 1 -0.000003347 0.000005569 -0.000002981 12 1 -0.000009333 0.000002378 -0.000003007 13 1 -0.000010643 0.000002289 -0.000010571 14 1 -0.000001878 -0.000000931 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624307 RMS 0.000862335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463890 RMS 0.000526725 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 58 out of 101 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= -5.90D-07 DEPred=-5.49D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.10D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00254 0.01370 0.03780 0.03979 Eigenvalues --- 0.04521 0.04567 0.04658 0.05386 0.05532 Eigenvalues --- 0.07189 0.07278 0.08741 0.12237 0.12305 Eigenvalues --- 0.12728 0.13624 0.14291 0.15013 0.16716 Eigenvalues --- 0.18289 0.22564 0.27237 0.29251 0.30172 Eigenvalues --- 0.32403 0.33403 0.33658 0.33826 0.33964 Eigenvalues --- 0.34213 0.34272 0.34447 0.34882 0.35074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.54572874D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08850 -0.08850 Iteration 1 RMS(Cart)= 0.00015820 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89054 0.00000 0.00000 0.00000 0.00000 2.89054 R2 2.06500 0.00000 0.00001 0.00001 0.00002 2.06502 R3 2.06756 0.00000 0.00000 0.00001 0.00001 2.06758 R4 2.06609 0.00000 0.00000 0.00001 0.00001 2.06610 R5 2.90361 -0.00000 -0.00001 0.00001 -0.00000 2.90361 R6 2.06919 0.00001 0.00001 0.00001 0.00002 2.06922 R7 2.07141 -0.00000 0.00001 -0.00000 0.00000 2.07141 R8 2.89055 -0.00001 0.00000 -0.00002 -0.00002 2.89053 R9 2.07142 -0.00000 -0.00002 -0.00000 -0.00002 2.07140 R10 2.06923 -0.00000 0.00000 -0.00002 -0.00001 2.06922 R11 2.06501 0.00000 -0.00001 0.00001 -0.00000 2.06501 R12 2.06760 -0.00001 -0.00001 -0.00002 -0.00003 2.06757 R13 2.06609 0.00000 0.00001 0.00000 0.00001 2.06610 A1 1.94641 -0.00000 -0.00002 -0.00001 -0.00003 1.94638 A2 1.94533 0.00000 -0.00003 0.00005 0.00002 1.94535 A3 1.93427 0.00001 0.00008 0.00001 0.00010 1.93437 A4 1.87742 -0.00000 -0.00001 -0.00004 -0.00005 1.87737 A5 1.88120 -0.00000 -0.00003 -0.00001 -0.00004 1.88116 A6 1.87610 -0.00000 0.00000 -0.00001 -0.00000 1.87610 A7 1.98073 0.00001 0.00003 0.00002 0.00005 1.98078 A8 1.92280 -0.00099 -0.00013 0.00001 -0.00012 1.92268 A9 1.89336 0.00099 0.00005 -0.00007 -0.00002 1.89334 A10 1.91593 0.00005 -0.00000 0.00009 0.00008 1.91601 A11 1.89840 -0.00003 0.00007 -0.00007 0.00000 1.89840 A12 1.84755 -0.00001 -0.00003 0.00002 -0.00001 1.84754 A13 1.98085 -0.00001 -0.00001 -0.00008 -0.00009 1.98076 A14 1.89846 -0.00002 0.00003 -0.00006 -0.00003 1.89843 A15 1.91607 0.00004 -0.00007 0.00002 -0.00005 1.91602 A16 1.89329 0.00100 0.00005 -0.00000 0.00004 1.89333 A17 1.92261 -0.00097 -0.00001 0.00009 0.00009 1.92270 A18 1.84747 -0.00001 0.00002 0.00003 0.00005 1.84752 A19 1.94636 0.00000 0.00001 0.00003 0.00004 1.94640 A20 1.94533 -0.00000 -0.00001 -0.00001 -0.00002 1.94531 A21 1.93444 -0.00000 -0.00002 -0.00004 -0.00006 1.93438 A22 1.87732 0.00000 0.00003 0.00004 0.00008 1.87739 A23 1.88118 -0.00000 0.00000 -0.00003 -0.00003 1.88115 A24 1.87609 0.00000 -0.00001 0.00001 -0.00000 1.87609 D1 -3.12303 0.00045 0.00005 -0.00021 -0.00016 -3.12319 D2 -0.96677 -0.00023 -0.00003 -0.00007 -0.00010 -0.96687 D3 1.04816 -0.00022 -0.00010 -0.00008 -0.00019 1.04797 D4 -1.02443 0.00045 -0.00000 -0.00023 -0.00023 -1.02466 D5 1.13184 -0.00024 -0.00008 -0.00009 -0.00017 1.13167 D6 -3.13642 -0.00022 -0.00015 -0.00010 -0.00026 -3.13668 D7 1.06429 0.00045 0.00004 -0.00020 -0.00016 1.06413 D8 -3.06264 -0.00023 -0.00004 -0.00006 -0.00010 -3.06274 D9 -1.04771 -0.00022 -0.00011 -0.00007 -0.00018 -1.04789 D10 -2.70177 -0.00246 0.00000 0.00000 0.00000 -2.70177 D11 -0.59258 -0.00122 0.00008 -0.00010 -0.00003 -0.59261 D12 1.42145 -0.00122 0.00007 -0.00009 -0.00001 1.42144 D13 1.42140 -0.00121 0.00015 -0.00010 0.00005 1.42145 D14 -2.75260 0.00003 0.00022 -0.00020 0.00002 -2.75257 D15 -0.73857 0.00003 0.00022 -0.00018 0.00004 -0.73853 D16 -0.59261 -0.00122 0.00014 -0.00013 0.00001 -0.59260 D17 1.51658 0.00003 0.00022 -0.00023 -0.00002 1.51656 D18 -2.75258 0.00003 0.00021 -0.00022 -0.00000 -2.75258 D19 -3.12338 0.00045 0.00022 0.00004 0.00026 -3.12312 D20 -1.02494 0.00046 0.00026 0.00011 0.00037 -1.02457 D21 1.06388 0.00046 0.00022 0.00009 0.00031 1.06419 D22 1.04771 -0.00022 0.00015 0.00017 0.00033 1.04803 D23 -3.13703 -0.00021 0.00019 0.00024 0.00044 -3.13660 D24 -1.04822 -0.00021 0.00016 0.00022 0.00038 -1.04784 D25 -0.96698 -0.00024 0.00011 0.00009 0.00019 -0.96679 D26 1.13146 -0.00024 0.00015 0.00015 0.00030 1.13176 D27 -3.06292 -0.00024 0.00011 0.00013 0.00024 -3.06267 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.569367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5296 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5365 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5296 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5209 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4593 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8256 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5684 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7847 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4873 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1684 -DE/DX = -0.001 ! ! A9 A(1,2,14) 108.4817 -DE/DX = 0.001 ! ! A10 A(3,2,13) 109.7745 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7703 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8566 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4944 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7736 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.7826 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4774 -DE/DX = 0.001 ! ! A17 A(4,3,12) 110.1575 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.8523 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5183 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4594 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8352 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5624 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7838 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4921 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9365 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) -55.3917 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 60.0551 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.6953 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 64.8495 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.7037 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.9791 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -175.4761 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.0293 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -154.8002 -DE/DX = -0.0025 ! ! D11 D(1,2,3,11) -33.9525 -DE/DX = -0.0012 ! ! D12 D(1,2,3,12) 81.443 -DE/DX = -0.0012 ! ! D13 D(13,2,3,4) 81.4401 -DE/DX = -0.0012 ! ! D14 D(13,2,3,11) -157.7122 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -42.3168 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -33.9541 -DE/DX = -0.0012 ! ! D17 D(14,2,3,11) 86.8936 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -157.711 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9564 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.7245 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.9557 -DE/DX = 0.0005 ! ! D22 D(11,3,4,5) 60.0293 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.7388 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.0586 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.4041 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.8277 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.4921 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902814 RMS(Int)= 0.00637187 Iteration 2 RMS(Cart)= 0.00006426 RMS(Int)= 0.00637177 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637177 Iteration 1 RMS(Cart)= 0.00594952 RMS(Int)= 0.00419360 Iteration 2 RMS(Cart)= 0.00391937 RMS(Int)= 0.00464151 Iteration 3 RMS(Cart)= 0.00258134 RMS(Int)= 0.00533536 Iteration 4 RMS(Cart)= 0.00169983 RMS(Int)= 0.00590704 Iteration 5 RMS(Cart)= 0.00111924 RMS(Int)= 0.00631935 Iteration 6 RMS(Cart)= 0.00073690 RMS(Int)= 0.00660331 Iteration 7 RMS(Cart)= 0.00048515 RMS(Int)= 0.00679496 Iteration 8 RMS(Cart)= 0.00031940 RMS(Int)= 0.00692299 Iteration 9 RMS(Cart)= 0.00021027 RMS(Int)= 0.00700803 Iteration 10 RMS(Cart)= 0.00013843 RMS(Int)= 0.00706433 Iteration 11 RMS(Cart)= 0.00009113 RMS(Int)= 0.00710153 Iteration 12 RMS(Cart)= 0.00005999 RMS(Int)= 0.00712608 Iteration 13 RMS(Cart)= 0.00003949 RMS(Int)= 0.00714226 Iteration 14 RMS(Cart)= 0.00002600 RMS(Int)= 0.00715292 Iteration 15 RMS(Cart)= 0.00001712 RMS(Int)= 0.00715995 Iteration 16 RMS(Cart)= 0.00001127 RMS(Int)= 0.00716458 Iteration 17 RMS(Cart)= 0.00000742 RMS(Int)= 0.00716762 Iteration 18 RMS(Cart)= 0.00000488 RMS(Int)= 0.00716963 Iteration 19 RMS(Cart)= 0.00000321 RMS(Int)= 0.00717095 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00717182 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717239 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713129 -0.636172 0.501246 2 6 0 0.465951 0.329736 0.630353 3 6 0 1.740033 -0.329750 1.180540 4 6 0 2.642428 0.636174 1.950303 5 1 0 3.540818 0.136432 2.320821 6 1 0 2.964793 1.470786 1.320501 7 1 0 2.116029 1.057969 2.810795 8 1 0 -1.598826 -0.136370 0.101407 9 1 0 -0.475793 -1.470745 -0.165321 10 1 0 -0.978539 -1.058024 1.474414 11 1 0 1.453164 -1.125576 1.877598 12 1 0 2.280670 -0.824611 0.367022 13 1 0 0.687439 0.824599 -0.320983 14 1 0 0.155257 1.125553 1.317138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529666 0.000000 3 C 2.563853 1.536526 0.000000 4 C 3.870193 2.563830 1.529660 0.000000 5 H 4.690825 3.514236 2.181832 1.092762 0.000000 6 H 4.317125 2.832404 2.182099 1.094142 1.764354 7 H 4.025949 2.829736 2.173676 1.093368 1.766162 8 H 1.092764 2.181821 3.514243 4.690786 5.605012 9 H 1.094144 2.182134 2.832507 4.317207 4.989697 10 H 1.093370 2.173676 2.829731 4.025939 4.750549 11 H 2.612794 2.155955 1.096140 2.126828 2.479396 12 H 3.002725 2.166809 1.094982 2.184385 2.515732 13 H 2.184377 1.094983 2.166807 3.002703 3.948984 14 H 2.126840 1.096143 2.155941 2.612740 3.667119 6 7 8 9 10 6 H 0.000000 7 H 1.764028 0.000000 8 H 4.989565 4.750513 0.000000 9 H 4.764232 4.687131 1.764342 0.000000 10 H 4.687050 3.979911 1.766169 1.764035 0.000000 11 H 3.055565 2.465383 3.667156 2.830819 2.465827 12 H 2.577983 3.089214 3.949014 2.880792 3.450107 13 H 2.880689 3.450126 2.515727 2.577973 3.089208 14 H 2.830669 2.465807 2.479367 3.055597 2.465409 11 12 13 14 11 H 0.000000 12 H 1.748481 0.000000 13 H 3.036985 2.394082 0.000000 14 H 2.658244 3.036978 1.748494 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8984244 3.6381590 3.4677838 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4376899283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.23D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003514 0.000176 -0.007983 Rot= 1.000000 -0.000007 0.000005 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506563203 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001398696 -0.001267541 -0.005378767 2 6 -0.001754199 0.001823632 0.006104339 3 6 -0.003239891 -0.001820877 0.005462527 4 6 0.002958781 0.001269505 -0.004708942 5 1 0.000058928 0.000008169 -0.000032257 6 1 0.000260704 0.000288272 0.000237038 7 1 -0.000244983 -0.000313831 -0.000280049 8 1 -0.000017321 -0.000008606 -0.000063566 9 1 -0.000352781 -0.000289150 -0.000027407 10 1 0.000373146 0.000311748 -0.000013021 11 1 -0.001008305 -0.001168483 -0.001308642 12 1 0.001418042 0.001156664 0.000713688 13 1 -0.001494262 -0.001155640 -0.000543616 14 1 0.001643445 0.001166137 -0.000161326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006104339 RMS 0.002006855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004848548 RMS 0.001176501 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00254 0.01371 0.03762 0.03982 Eigenvalues --- 0.04531 0.04567 0.04658 0.05390 0.05531 Eigenvalues --- 0.07191 0.07276 0.08743 0.12246 0.12304 Eigenvalues --- 0.12728 0.13599 0.14293 0.15015 0.16723 Eigenvalues --- 0.18316 0.22525 0.27233 0.29253 0.30175 Eigenvalues --- 0.32403 0.33402 0.33656 0.33826 0.33964 Eigenvalues --- 0.34213 0.34272 0.34446 0.34884 0.35074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99090705D-04 EMin= 2.43625930D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01500864 RMS(Int)= 0.00020396 Iteration 2 RMS(Cart)= 0.00019240 RMS(Int)= 0.00006041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006041 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000226 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89065 0.00017 0.00000 0.00012 0.00012 2.89077 R2 2.06502 0.00003 0.00000 0.00013 0.00013 2.06515 R3 2.06763 0.00016 0.00000 0.00008 0.00008 2.06772 R4 2.06617 -0.00022 0.00000 -0.00003 -0.00003 2.06614 R5 2.90361 0.00045 0.00000 0.00278 0.00278 2.90639 R6 2.06922 -0.00035 0.00000 -0.00022 -0.00022 2.06899 R7 2.07141 0.00028 0.00000 -0.00017 -0.00017 2.07125 R8 2.89064 0.00017 0.00000 -0.00006 -0.00006 2.89058 R9 2.07140 0.00028 0.00000 -0.00018 -0.00018 2.07122 R10 2.06922 -0.00035 0.00000 -0.00051 -0.00051 2.06871 R11 2.06502 0.00003 0.00000 0.00010 0.00010 2.06513 R12 2.06763 0.00016 0.00000 -0.00021 -0.00021 2.06742 R13 2.06617 -0.00022 0.00000 -0.00007 -0.00007 2.06610 A1 1.94639 0.00002 0.00000 -0.00015 -0.00015 1.94624 A2 1.94536 0.00074 0.00000 0.00073 0.00073 1.94608 A3 1.93437 -0.00075 0.00000 -0.00023 -0.00023 1.93414 A4 1.87735 -0.00027 0.00000 -0.00034 -0.00034 1.87701 A5 1.88115 0.00026 0.00000 0.00006 0.00006 1.88121 A6 1.87612 0.00000 0.00000 -0.00009 -0.00009 1.87602 A7 1.98052 0.00032 0.00000 0.00132 0.00121 1.98172 A8 1.94761 -0.00306 0.00000 -0.02461 -0.02456 1.92305 A9 1.86800 0.00287 0.00000 0.02252 0.02254 1.89053 A10 1.91489 0.00107 0.00000 0.00366 0.00353 1.91843 A11 1.89895 -0.00109 0.00000 -0.00100 -0.00114 1.89781 A12 1.84790 -0.00007 0.00000 -0.00104 -0.00089 1.84701 A13 1.98049 0.00032 0.00000 0.00034 0.00023 1.98072 A14 1.89897 -0.00109 0.00000 -0.00112 -0.00125 1.89772 A15 1.91490 0.00107 0.00000 0.00295 0.00281 1.91771 A16 1.86799 0.00287 0.00000 0.02306 0.02308 1.89107 A17 1.94763 -0.00306 0.00000 -0.02344 -0.02340 1.92423 A18 1.84789 -0.00007 0.00000 -0.00086 -0.00071 1.84717 A19 1.94641 0.00002 0.00000 0.00030 0.00030 1.94671 A20 1.94532 0.00074 0.00000 0.00028 0.00028 1.94559 A21 1.93438 -0.00075 0.00000 -0.00098 -0.00098 1.93340 A22 1.87737 -0.00027 0.00000 0.00047 0.00047 1.87784 A23 1.88114 0.00026 0.00000 -0.00007 -0.00007 1.88107 A24 1.87611 0.00000 0.00000 0.00002 0.00002 1.87613 D1 -3.13481 0.00041 0.00000 0.00933 0.00933 -3.12548 D2 -0.96067 -0.00035 0.00000 -0.00443 -0.00434 -0.96501 D3 1.05340 -0.00037 0.00000 -0.00550 -0.00559 1.04782 D4 -1.03630 0.00059 0.00000 0.00930 0.00930 -1.02700 D5 1.13784 -0.00017 0.00000 -0.00446 -0.00437 1.13347 D6 -3.13127 -0.00019 0.00000 -0.00553 -0.00562 -3.13689 D7 1.05251 0.00058 0.00000 0.00951 0.00951 1.06202 D8 -3.05653 -0.00018 0.00000 -0.00425 -0.00417 -3.06069 D9 -1.04246 -0.00020 0.00000 -0.00533 -0.00541 -1.04787 D10 -2.63894 -0.00485 0.00000 0.00000 0.00000 -2.63894 D11 -0.56165 -0.00177 0.00000 0.02849 0.02847 -0.53317 D12 1.45252 -0.00188 0.00000 0.02845 0.02847 1.48099 D13 1.45253 -0.00188 0.00000 0.02871 0.02873 1.48126 D14 -2.75335 0.00119 0.00000 0.05719 0.05720 -2.69615 D15 -0.73918 0.00108 0.00000 0.05715 0.05719 -0.68199 D16 -0.56164 -0.00178 0.00000 0.02850 0.02849 -0.53315 D17 1.51566 0.00130 0.00000 0.05699 0.05697 1.57262 D18 -2.75336 0.00119 0.00000 0.05695 0.05696 -2.69640 D19 -3.13474 0.00041 0.00000 0.01137 0.01136 -3.12338 D20 -1.03621 0.00059 0.00000 0.01237 0.01236 -1.02385 D21 1.05257 0.00058 0.00000 0.01192 0.01192 1.06449 D22 1.05346 -0.00037 0.00000 -0.00309 -0.00317 1.05029 D23 -3.13119 -0.00019 0.00000 -0.00210 -0.00218 -3.13337 D24 -1.04240 -0.00020 0.00000 -0.00254 -0.00262 -1.04503 D25 -0.96060 -0.00035 0.00000 -0.00317 -0.00308 -0.96367 D26 1.13793 -0.00017 0.00000 -0.00217 -0.00208 1.13585 D27 -3.05647 -0.00018 0.00000 -0.00261 -0.00253 -3.05899 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.046194 0.001800 NO RMS Displacement 0.014998 0.001200 NO Predicted change in Energy=-2.033193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716034 -0.634864 0.504400 2 6 0 0.464261 0.329603 0.633939 3 6 0 1.739427 -0.330494 1.184984 4 6 0 2.642092 0.635293 1.954542 5 1 0 3.545927 0.138294 2.315548 6 1 0 2.954764 1.476243 1.328486 7 1 0 2.118941 1.047652 2.821518 8 1 0 -1.598156 -0.135994 0.095416 9 1 0 -0.476998 -1.475005 -0.154592 10 1 0 -0.988305 -1.048886 1.479018 11 1 0 1.450931 -1.144827 1.859477 12 1 0 2.296972 -0.801672 0.369183 13 1 0 0.675332 0.800154 -0.331856 14 1 0 0.171141 1.144503 1.305771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529730 0.000000 3 C 2.566150 1.537995 0.000000 4 C 3.872108 2.565227 1.529630 0.000000 5 H 4.694927 3.515832 2.182058 1.092818 0.000000 6 H 4.314006 2.828389 2.182186 1.094033 1.764617 7 H 4.029514 2.835324 2.172915 1.093331 1.766133 8 H 1.092830 2.181823 3.516312 4.693713 5.609440 9 H 1.094188 2.182742 2.831415 4.316310 4.988813 10 H 1.093355 2.173554 2.836030 4.030182 4.761138 11 H 2.606154 2.156249 1.096042 2.143998 2.498681 12 H 3.020648 2.169956 1.094712 2.167334 2.496349 13 H 2.166680 1.094865 2.170592 3.020421 3.960697 14 H 2.143693 1.096056 2.156322 2.604956 3.663507 6 7 8 9 10 6 H 0.000000 7 H 1.763926 0.000000 8 H 4.984863 4.759145 0.000000 9 H 4.763022 4.686142 1.764214 0.000000 10 H 4.684734 3.981552 1.766251 1.763999 0.000000 11 H 3.068138 2.485703 3.664231 2.807562 2.470593 12 H 2.557704 3.076627 3.961073 2.902176 3.476477 13 H 2.899939 3.476928 2.495533 2.556489 3.076670 14 H 2.803413 2.469978 2.497007 3.068317 2.487023 11 12 13 14 11 H 0.000000 12 H 1.747718 0.000000 13 H 3.030915 2.384747 0.000000 14 H 2.680575 3.030503 1.747743 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9010896 3.6337027 3.4635186 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3940100240 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001439 0.000550 0.004191 Rot= 1.000000 -0.000009 0.000025 0.000164 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506770313 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786878 -0.000703595 -0.002768268 2 6 -0.000738589 0.001189399 0.002858015 3 6 -0.001789037 -0.001150488 0.002405372 4 6 0.001421113 0.000580045 -0.002402737 5 1 0.000000667 0.000014522 -0.000035100 6 1 0.000049169 0.000032118 -0.000020696 7 1 0.000005861 0.000022014 -0.000010559 8 1 0.000013652 0.000000537 0.000014944 9 1 0.000027187 0.000023710 0.000030534 10 1 0.000027173 0.000016686 -0.000006148 11 1 0.000032229 -0.000068944 -0.000045199 12 1 0.000088801 0.000051617 -0.000013673 13 1 0.000034378 -0.000074712 0.000032597 14 1 0.000040520 0.000067089 -0.000039080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858015 RMS 0.000943511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671002 RMS 0.000571759 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-04 DEPred=-2.03D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.3113D-01 4.1780D-01 Trust test= 1.02D+00 RLast= 1.39D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00254 0.01323 0.03778 0.03978 Eigenvalues --- 0.04522 0.04566 0.04659 0.05383 0.05535 Eigenvalues --- 0.07187 0.07280 0.08843 0.12238 0.12305 Eigenvalues --- 0.12727 0.13623 0.14290 0.15059 0.16716 Eigenvalues --- 0.18296 0.22561 0.27236 0.29251 0.30163 Eigenvalues --- 0.32390 0.33404 0.33659 0.33826 0.33966 Eigenvalues --- 0.34212 0.34272 0.34449 0.34882 0.35074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.20069387D-07 EMin= 2.43671389D-03 Quartic linear search produced a step of 0.04143. Iteration 1 RMS(Cart)= 0.00123058 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89077 -0.00001 0.00001 -0.00006 -0.00005 2.89072 R2 2.06515 -0.00002 0.00001 -0.00008 -0.00007 2.06508 R3 2.06772 -0.00003 0.00000 -0.00012 -0.00011 2.06760 R4 2.06614 -0.00002 -0.00000 -0.00003 -0.00003 2.06611 R5 2.90639 0.00002 0.00012 -0.00003 0.00009 2.90648 R6 2.06899 -0.00005 -0.00001 -0.00010 -0.00011 2.06889 R7 2.07125 0.00001 -0.00001 -0.00002 -0.00002 2.07122 R8 2.89058 0.00004 -0.00000 0.00010 0.00010 2.89068 R9 2.07122 0.00002 -0.00001 0.00003 0.00003 2.07125 R10 2.06871 0.00003 -0.00002 0.00018 0.00016 2.06887 R11 2.06513 -0.00002 0.00000 -0.00005 -0.00004 2.06508 R12 2.06742 0.00005 -0.00001 0.00015 0.00014 2.06756 R13 2.06610 -0.00000 -0.00000 0.00002 0.00001 2.06611 A1 1.94624 0.00001 -0.00001 0.00018 0.00017 1.94641 A2 1.94608 -0.00003 0.00003 -0.00051 -0.00048 1.94560 A3 1.93414 -0.00003 -0.00001 -0.00013 -0.00014 1.93400 A4 1.87701 0.00003 -0.00001 0.00036 0.00035 1.87736 A5 1.88121 0.00002 0.00000 0.00012 0.00012 1.88133 A6 1.87602 0.00002 -0.00000 0.00002 0.00001 1.87604 A7 1.98172 -0.00003 0.00005 -0.00039 -0.00034 1.98138 A8 1.92305 -0.00102 -0.00102 0.00052 -0.00050 1.92255 A9 1.89053 0.00110 0.00093 0.00030 0.00123 1.89177 A10 1.91843 0.00000 0.00015 -0.00113 -0.00099 1.91743 A11 1.89781 -0.00000 -0.00005 0.00077 0.00072 1.89852 A12 1.84701 -0.00002 -0.00004 -0.00001 -0.00004 1.84698 A13 1.98072 0.00010 0.00001 0.00064 0.00064 1.98136 A14 1.89772 -0.00004 -0.00005 0.00089 0.00084 1.89856 A15 1.91771 0.00005 0.00012 -0.00050 -0.00039 1.91732 A16 1.89107 0.00106 0.00096 -0.00020 0.00075 1.89183 A17 1.92423 -0.00114 -0.00097 -0.00062 -0.00158 1.92265 A18 1.84717 -0.00000 -0.00003 -0.00024 -0.00026 1.84691 A19 1.94671 -0.00001 0.00001 -0.00025 -0.00024 1.94646 A20 1.94559 0.00002 0.00001 -0.00008 -0.00007 1.94553 A21 1.93340 0.00002 -0.00004 0.00058 0.00054 1.93394 A22 1.87784 -0.00003 0.00002 -0.00038 -0.00036 1.87748 A23 1.88107 0.00001 -0.00000 0.00018 0.00017 1.88125 A24 1.87613 -0.00002 0.00000 -0.00006 -0.00006 1.87608 D1 -3.12548 0.00052 0.00039 0.00099 0.00138 -3.12410 D2 -0.96501 -0.00029 -0.00018 -0.00038 -0.00056 -0.96557 D3 1.04782 -0.00024 -0.00023 0.00006 -0.00018 1.04764 D4 -1.02700 0.00053 0.00039 0.00122 0.00161 -1.02539 D5 1.13347 -0.00027 -0.00018 -0.00015 -0.00033 1.13313 D6 -3.13689 -0.00022 -0.00023 0.00029 0.00005 -3.13684 D7 1.06202 0.00051 0.00039 0.00081 0.00121 1.06323 D8 -3.06069 -0.00029 -0.00017 -0.00056 -0.00073 -3.06143 D9 -1.04787 -0.00024 -0.00022 -0.00012 -0.00035 -1.04822 D10 -2.63894 -0.00267 0.00000 0.00000 0.00000 -2.63894 D11 -0.53317 -0.00129 0.00118 0.00079 0.00197 -0.53120 D12 1.48099 -0.00129 0.00118 0.00073 0.00191 1.48290 D13 1.48126 -0.00131 0.00119 0.00048 0.00167 1.48293 D14 -2.69615 0.00007 0.00237 0.00127 0.00364 -2.69252 D15 -0.68199 0.00007 0.00237 0.00120 0.00358 -0.67842 D16 -0.53315 -0.00129 0.00118 0.00067 0.00185 -0.53129 D17 1.57262 0.00009 0.00236 0.00146 0.00382 1.57645 D18 -2.69640 0.00009 0.00236 0.00140 0.00376 -2.69264 D19 -3.12338 0.00051 0.00047 -0.00071 -0.00024 -3.12362 D20 -1.02385 0.00049 0.00051 -0.00143 -0.00092 -1.02477 D21 1.06449 0.00050 0.00049 -0.00116 -0.00067 1.06382 D22 1.05029 -0.00025 -0.00013 -0.00211 -0.00225 1.04804 D23 -3.13337 -0.00028 -0.00009 -0.00283 -0.00292 -3.13629 D24 -1.04503 -0.00027 -0.00011 -0.00256 -0.00267 -1.04770 D25 -0.96367 -0.00023 -0.00013 -0.00138 -0.00150 -0.96517 D26 1.13585 -0.00026 -0.00009 -0.00209 -0.00217 1.13368 D27 -3.05899 -0.00025 -0.00010 -0.00182 -0.00193 -3.06092 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004687 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-7.734888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716301 -0.634964 0.504711 2 6 0 0.463541 0.330016 0.634225 3 6 0 1.738866 -0.330043 1.185077 4 6 0 2.642092 0.635006 1.955007 5 1 0 3.545582 0.137179 2.315667 6 1 0 2.955712 1.475712 1.328969 7 1 0 2.119524 1.047945 2.822066 8 1 0 -1.598356 -0.136964 0.094626 9 1 0 -0.475932 -1.475516 -0.153174 10 1 0 -0.988925 -1.048211 1.479538 11 1 0 1.451404 -1.146065 1.857990 12 1 0 2.297177 -0.799191 0.368518 13 1 0 0.675113 0.799002 -0.332157 14 1 0 0.170798 1.146095 1.304768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529702 0.000000 3 C 2.565876 1.538041 0.000000 4 C 3.872336 2.565847 1.529683 0.000000 5 H 4.694615 3.516164 2.181915 1.092795 0.000000 6 H 4.314862 2.829524 2.182240 1.094106 1.764423 7 H 4.030412 2.836256 2.173358 1.093338 1.766232 8 H 1.092793 2.181893 3.516165 4.694503 5.609659 9 H 1.094129 2.182327 2.829903 4.315182 4.986836 10 H 1.093336 2.173412 2.836074 4.030332 4.760884 11 H 2.606057 2.156917 1.096056 2.144613 2.498352 12 H 3.021021 2.169776 1.094797 2.166296 2.495335 13 H 2.166250 1.094808 2.169865 3.021096 3.960880 14 H 2.144575 1.096043 2.156884 2.606016 3.664560 6 7 8 9 10 6 H 0.000000 7 H 1.763954 0.000000 8 H 4.986368 4.760837 0.000000 9 H 4.762633 4.685754 1.764359 0.000000 10 H 4.685405 3.982299 1.766284 1.763944 0.000000 11 H 3.068635 2.487872 3.664530 2.804985 2.471439 12 H 2.555645 3.076260 3.960901 2.901673 3.477764 13 H 2.901450 3.478134 2.495363 2.555458 3.076273 14 H 2.804458 2.471713 2.498116 3.068663 2.488067 11 12 13 14 11 H 0.000000 12 H 1.747621 0.000000 13 H 3.030290 2.382490 0.000000 14 H 2.683283 3.030213 1.747664 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9017373 3.6332643 3.4631467 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3904173787 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000509 0.000307 0.000397 Rot= 1.000000 -0.000050 -0.000019 -0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506771115 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806765 -0.000642565 -0.002649276 2 6 -0.000610331 0.001146859 0.002741247 3 6 -0.001584950 -0.001158744 0.002302930 4 6 0.001366685 0.000629577 -0.002387804 5 1 0.000001506 0.000002586 -0.000007089 6 1 0.000004954 0.000004291 -0.000004462 7 1 -0.000000411 0.000002391 -0.000005391 8 1 -0.000001204 -0.000000368 0.000001651 9 1 0.000004176 0.000002820 0.000002159 10 1 0.000002725 0.000003143 0.000000252 11 1 0.000002635 0.000006774 -0.000002626 12 1 0.000002721 0.000003600 -0.000000393 13 1 0.000005216 -0.000002975 0.000007941 14 1 -0.000000487 0.000002612 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741247 RMS 0.000905132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575448 RMS 0.000550510 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-07 DEPred=-7.73D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.08D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00253 0.01318 0.03780 0.03986 Eigenvalues --- 0.04530 0.04567 0.04655 0.05347 0.05531 Eigenvalues --- 0.07146 0.07273 0.08841 0.12235 0.12302 Eigenvalues --- 0.12698 0.13577 0.14297 0.15062 0.16703 Eigenvalues --- 0.18325 0.22563 0.27222 0.29238 0.30126 Eigenvalues --- 0.32376 0.33405 0.33658 0.33826 0.33972 Eigenvalues --- 0.34204 0.34273 0.34403 0.34875 0.35067 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.27503156D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04802 -0.04802 Iteration 1 RMS(Cart)= 0.00011679 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89072 -0.00000 -0.00000 -0.00001 -0.00001 2.89071 R2 2.06508 0.00000 -0.00000 0.00000 -0.00000 2.06508 R3 2.06760 -0.00000 -0.00001 -0.00000 -0.00001 2.06760 R4 2.06611 -0.00000 -0.00000 -0.00001 -0.00001 2.06610 R5 2.90648 0.00001 0.00000 0.00004 0.00005 2.90652 R6 2.06889 -0.00001 -0.00001 -0.00002 -0.00002 2.06887 R7 2.07122 0.00000 -0.00000 0.00000 0.00000 2.07122 R8 2.89068 0.00000 0.00000 0.00001 0.00002 2.89070 R9 2.07125 -0.00001 0.00000 -0.00002 -0.00002 2.07123 R10 2.06887 -0.00000 0.00001 -0.00001 -0.00000 2.06886 R11 2.06508 -0.00000 -0.00000 -0.00001 -0.00001 2.06508 R12 2.06756 0.00001 0.00001 0.00002 0.00002 2.06758 R13 2.06611 -0.00000 0.00000 -0.00001 -0.00001 2.06610 A1 1.94641 0.00000 0.00001 0.00002 0.00003 1.94644 A2 1.94560 -0.00001 -0.00002 -0.00002 -0.00005 1.94555 A3 1.93400 -0.00000 -0.00001 -0.00003 -0.00003 1.93396 A4 1.87736 0.00000 0.00002 0.00001 0.00003 1.87739 A5 1.88133 0.00000 0.00001 0.00000 0.00001 1.88134 A6 1.87604 0.00000 0.00000 0.00002 0.00002 1.87605 A7 1.98138 0.00000 -0.00002 0.00001 -0.00000 1.98137 A8 1.92255 -0.00102 -0.00002 0.00006 0.00003 1.92259 A9 1.89177 0.00104 0.00006 -0.00002 0.00004 1.89181 A10 1.91743 0.00004 -0.00005 -0.00004 -0.00009 1.91734 A11 1.89852 -0.00002 0.00003 -0.00002 0.00002 1.89854 A12 1.84698 -0.00001 -0.00000 0.00001 0.00001 1.84698 A13 1.98136 0.00000 0.00003 -0.00003 -0.00000 1.98136 A14 1.89856 -0.00002 0.00004 -0.00004 0.00000 1.89856 A15 1.91732 0.00005 -0.00002 0.00003 0.00002 1.91734 A16 1.89183 0.00104 0.00004 -0.00005 -0.00002 1.89181 A17 1.92265 -0.00102 -0.00008 0.00004 -0.00003 1.92262 A18 1.84691 -0.00001 -0.00001 0.00005 0.00003 1.84694 A19 1.94646 0.00000 -0.00001 0.00001 -0.00000 1.94646 A20 1.94553 0.00000 -0.00000 -0.00001 -0.00001 1.94551 A21 1.93394 0.00000 0.00003 -0.00001 0.00002 1.93396 A22 1.87748 -0.00000 -0.00002 -0.00003 -0.00005 1.87743 A23 1.88125 0.00000 0.00001 0.00005 0.00006 1.88131 A24 1.87608 -0.00000 -0.00000 -0.00001 -0.00001 1.87607 D1 -3.12410 0.00048 0.00007 0.00019 0.00026 -3.12384 D2 -0.96557 -0.00025 -0.00003 0.00019 0.00016 -0.96541 D3 1.04764 -0.00023 -0.00001 0.00022 0.00021 1.04785 D4 -1.02539 0.00048 0.00008 0.00021 0.00028 -1.02511 D5 1.13313 -0.00025 -0.00002 0.00020 0.00019 1.13332 D6 -3.13684 -0.00023 0.00000 0.00023 0.00024 -3.13660 D7 1.06323 0.00048 0.00006 0.00019 0.00025 1.06348 D8 -3.06143 -0.00025 -0.00004 0.00019 0.00015 -3.06128 D9 -1.04822 -0.00023 -0.00002 0.00022 0.00020 -1.04801 D10 -2.63894 -0.00258 0.00000 0.00000 -0.00000 -2.63894 D11 -0.53120 -0.00127 0.00009 -0.00012 -0.00002 -0.53122 D12 1.48290 -0.00127 0.00009 -0.00006 0.00003 1.48293 D13 1.48293 -0.00127 0.00008 -0.00005 0.00003 1.48296 D14 -2.69252 0.00003 0.00017 -0.00017 0.00001 -2.69251 D15 -0.67842 0.00003 0.00017 -0.00011 0.00006 -0.67836 D16 -0.53129 -0.00127 0.00009 -0.00003 0.00006 -0.53123 D17 1.57645 0.00003 0.00018 -0.00014 0.00004 1.57648 D18 -2.69264 0.00004 0.00018 -0.00009 0.00009 -2.69255 D19 -3.12362 0.00048 -0.00001 -0.00017 -0.00019 -3.12380 D20 -1.02477 0.00047 -0.00004 -0.00022 -0.00026 -1.02503 D21 1.06382 0.00047 -0.00003 -0.00024 -0.00027 1.06355 D22 1.04804 -0.00023 -0.00011 -0.00007 -0.00018 1.04787 D23 -3.13629 -0.00023 -0.00014 -0.00011 -0.00025 -3.13655 D24 -1.04770 -0.00023 -0.00013 -0.00014 -0.00026 -1.04796 D25 -0.96517 -0.00025 -0.00007 -0.00012 -0.00019 -0.96536 D26 1.13368 -0.00025 -0.00010 -0.00016 -0.00027 1.13341 D27 -3.06092 -0.00025 -0.00009 -0.00019 -0.00028 -3.06120 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-5.571913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.538 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5297 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5213 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4747 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8098 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5646 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7923 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4889 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5246 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1542 -DE/DX = -0.001 ! ! A9 A(1,2,14) 108.3903 -DE/DX = 0.001 ! ! A10 A(3,2,13) 109.8608 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7774 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8239 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5237 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7793 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.8545 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3937 -DE/DX = 0.001 ! ! A17 A(4,3,12) 110.1598 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.8201 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5242 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4705 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8067 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5717 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7874 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4913 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9977 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) -55.3233 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 60.0252 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.7506 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 64.9238 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.7277 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.9187 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -175.4069 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -60.0584 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -151.2001 -DE/DX = -0.0026 ! ! D11 D(1,2,3,11) -30.4357 -DE/DX = -0.0013 ! ! D12 D(1,2,3,12) 84.9638 -DE/DX = -0.0013 ! ! D13 D(13,2,3,4) 84.9656 -DE/DX = -0.0013 ! ! D14 D(13,2,3,11) -154.2699 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -38.8704 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -30.4408 -DE/DX = -0.0013 ! ! D17 D(14,2,3,11) 90.3237 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -154.2769 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.9702 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.7149 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.9525 -DE/DX = 0.0005 ! ! D22 D(11,3,4,5) 60.0485 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.6962 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.0288 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.3004 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.9549 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.3777 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904695 RMS(Int)= 0.00637149 Iteration 2 RMS(Cart)= 0.00006382 RMS(Int)= 0.00637139 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637139 Iteration 1 RMS(Cart)= 0.00596227 RMS(Int)= 0.00419300 Iteration 2 RMS(Cart)= 0.00392777 RMS(Int)= 0.00464088 Iteration 3 RMS(Cart)= 0.00258679 RMS(Int)= 0.00533461 Iteration 4 RMS(Cart)= 0.00170334 RMS(Int)= 0.00590613 Iteration 5 RMS(Cart)= 0.00112148 RMS(Int)= 0.00631828 Iteration 6 RMS(Cart)= 0.00073832 RMS(Int)= 0.00660210 Iteration 7 RMS(Cart)= 0.00048605 RMS(Int)= 0.00679364 Iteration 8 RMS(Cart)= 0.00031997 RMS(Int)= 0.00692158 Iteration 9 RMS(Cart)= 0.00021063 RMS(Int)= 0.00700656 Iteration 10 RMS(Cart)= 0.00013865 RMS(Int)= 0.00706282 Iteration 11 RMS(Cart)= 0.00009127 RMS(Int)= 0.00709998 Iteration 12 RMS(Cart)= 0.00006008 RMS(Int)= 0.00712450 Iteration 13 RMS(Cart)= 0.00003955 RMS(Int)= 0.00714067 Iteration 14 RMS(Cart)= 0.00002603 RMS(Int)= 0.00715132 Iteration 15 RMS(Cart)= 0.00001714 RMS(Int)= 0.00715833 Iteration 16 RMS(Cart)= 0.00001128 RMS(Int)= 0.00716295 Iteration 17 RMS(Cart)= 0.00000743 RMS(Int)= 0.00716600 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00716800 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716932 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00717019 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00717076 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00717113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714984 -0.630863 0.520036 2 6 0 0.473986 0.327728 0.607189 3 6 0 1.751383 -0.327727 1.158809 4 6 0 2.630030 0.630871 1.964536 5 1 0 3.530100 0.134177 2.335173 6 1 0 2.949405 1.485207 1.360165 7 1 0 2.085946 1.023946 2.827623 8 1 0 -1.601913 -0.134127 0.119020 9 1 0 -0.494102 -1.485174 -0.126907 10 1 0 -0.970157 -1.024007 1.507851 11 1 0 1.467025 -1.143598 1.833206 12 1 0 2.310103 -0.796053 0.342058 13 1 0 0.685416 0.796040 -0.359538 14 1 0 0.178057 1.143579 1.276612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529753 0.000000 3 C 2.565715 1.538066 0.000000 4 C 3.855862 2.565699 1.529747 0.000000 5 H 4.679824 3.516137 2.181977 1.092796 0.000000 6 H 4.314084 2.834507 2.182322 1.094146 1.764406 7 H 3.988554 2.830806 2.173453 1.093368 1.766289 8 H 1.092796 2.181967 3.516140 4.679796 5.596506 9 H 1.094153 2.182363 2.834599 4.314161 4.987819 10 H 1.093368 2.173460 2.830798 3.988549 4.719975 11 H 2.597783 2.157323 1.096046 2.125692 2.478096 12 H 3.034817 2.168986 1.094796 2.184239 2.515200 13 H 2.184222 1.094797 2.168989 3.034819 3.973884 14 H 2.125694 1.096045 2.157307 2.597745 3.657272 6 7 8 9 10 6 H 0.000000 7 H 1.764017 0.000000 8 H 4.987703 4.719955 0.000000 9 H 4.784589 4.656349 1.764385 0.000000 10 H 4.656279 3.908411 1.766311 1.764012 0.000000 11 H 3.054805 2.463773 3.657301 2.793696 2.461709 12 H 2.578642 3.088799 3.973885 2.925471 3.488716 13 H 2.925402 3.488756 2.515174 2.578627 3.088792 14 H 2.793575 2.461704 2.478073 3.054833 2.463796 11 12 13 14 11 H 0.000000 12 H 1.747882 0.000000 13 H 3.030055 2.380463 0.000000 14 H 2.683731 3.030046 1.747908 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5134206 3.6450773 3.4877518 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4384542419 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.75D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003373 0.000278 -0.007886 Rot= 1.000000 -0.000028 -0.000005 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506080776 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336619 -0.001453656 -0.005462907 2 6 -0.001656642 0.002112765 0.006201370 3 6 -0.003378818 -0.002115119 0.005455956 4 6 0.003059938 0.001451667 -0.004715417 5 1 0.000056902 0.000007519 -0.000024975 6 1 0.000250376 0.000281167 0.000245609 7 1 -0.000235253 -0.000305026 -0.000287222 8 1 -0.000022439 -0.000007407 -0.000054764 9 1 -0.000350973 -0.000279512 -0.000011760 10 1 0.000370281 0.000304371 -0.000024144 11 1 -0.000970251 -0.001165050 -0.001364181 12 1 0.001394717 0.001171208 0.000761255 13 1 -0.001511896 -0.001168265 -0.000492423 14 1 0.001657438 0.001165339 -0.000226397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201370 RMS 0.002045608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936482 RMS 0.001193613 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00253 0.01319 0.03761 0.03988 Eigenvalues --- 0.04541 0.04567 0.04655 0.05352 0.05530 Eigenvalues --- 0.07146 0.07272 0.08842 0.12244 0.12302 Eigenvalues --- 0.12696 0.13551 0.14299 0.15064 0.16709 Eigenvalues --- 0.18352 0.22523 0.27218 0.29240 0.30130 Eigenvalues --- 0.32376 0.33404 0.33656 0.33826 0.33972 Eigenvalues --- 0.34204 0.34273 0.34403 0.34877 0.35067 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.11621932D-04 EMin= 2.42531112D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01539159 RMS(Int)= 0.00022004 Iteration 2 RMS(Cart)= 0.00020782 RMS(Int)= 0.00006495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006495 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000238 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89081 0.00018 0.00000 0.00001 0.00001 2.89083 R2 2.06509 0.00004 0.00000 0.00005 0.00005 2.06514 R3 2.06765 0.00015 0.00000 -0.00008 -0.00008 2.06757 R4 2.06617 -0.00022 0.00000 -0.00012 -0.00012 2.06605 R5 2.90652 0.00046 0.00000 0.00333 0.00333 2.90985 R6 2.06887 -0.00036 0.00000 -0.00056 -0.00056 2.06831 R7 2.07122 0.00028 0.00000 -0.00014 -0.00014 2.07108 R8 2.89080 0.00018 0.00000 0.00024 0.00024 2.89105 R9 2.07123 0.00028 0.00000 -0.00039 -0.00039 2.07084 R10 2.06886 -0.00036 0.00000 -0.00044 -0.00044 2.06842 R11 2.06508 0.00003 0.00000 -0.00000 -0.00000 2.06508 R12 2.06764 0.00016 0.00000 0.00015 0.00015 2.06778 R13 2.06617 -0.00022 0.00000 -0.00016 -0.00016 2.06601 A1 1.94645 0.00002 0.00000 0.00021 0.00021 1.94666 A2 1.94556 0.00073 0.00000 -0.00013 -0.00013 1.94543 A3 1.93396 -0.00075 0.00000 -0.00068 -0.00068 1.93328 A4 1.87736 -0.00026 0.00000 0.00030 0.00030 1.87766 A5 1.88133 0.00025 0.00000 0.00021 0.00021 1.88154 A6 1.87607 0.00000 0.00000 0.00013 0.00013 1.87620 A7 1.98111 0.00033 0.00000 0.00117 0.00104 1.98215 A8 1.94748 -0.00310 0.00000 -0.02433 -0.02428 1.92320 A9 1.86647 0.00291 0.00000 0.02349 0.02350 1.88997 A10 1.91622 0.00107 0.00000 0.00212 0.00198 1.91820 A11 1.89907 -0.00109 0.00000 -0.00034 -0.00049 1.89857 A12 1.84736 -0.00007 0.00000 -0.00113 -0.00097 1.84639 A13 1.98110 0.00033 0.00000 0.00084 0.00072 1.98182 A14 1.89908 -0.00109 0.00000 -0.00041 -0.00055 1.89853 A15 1.91621 0.00107 0.00000 0.00302 0.00288 1.91909 A16 1.86647 0.00291 0.00000 0.02313 0.02315 1.88962 A17 1.94752 -0.00310 0.00000 -0.02479 -0.02474 1.92277 A18 1.84732 -0.00007 0.00000 -0.00080 -0.00064 1.84668 A19 1.94647 0.00002 0.00000 0.00005 0.00005 1.94652 A20 1.94552 0.00073 0.00000 0.00005 0.00005 1.94557 A21 1.93396 -0.00075 0.00000 -0.00034 -0.00034 1.93362 A22 1.87740 -0.00026 0.00000 -0.00036 -0.00036 1.87705 A23 1.88129 0.00025 0.00000 0.00072 0.00072 1.88201 A24 1.87609 0.00000 0.00000 -0.00011 -0.00011 1.87598 D1 -3.13547 0.00043 0.00000 0.01209 0.01209 -3.12338 D2 -0.95920 -0.00036 0.00000 -0.00369 -0.00360 -0.96279 D3 1.05327 -0.00038 0.00000 -0.00413 -0.00422 1.04906 D4 -1.03676 0.00061 0.00000 0.01253 0.01253 -1.02423 D5 1.13951 -0.00018 0.00000 -0.00325 -0.00315 1.13636 D6 -3.13120 -0.00020 0.00000 -0.00368 -0.00377 -3.13498 D7 1.05186 0.00060 0.00000 0.01214 0.01214 1.06400 D8 -3.05505 -0.00019 0.00000 -0.00363 -0.00354 -3.05859 D9 -1.04258 -0.00021 0.00000 -0.00407 -0.00416 -1.04675 D10 -2.57611 -0.00494 0.00000 0.00000 0.00000 -2.57611 D11 -0.50026 -0.00181 0.00000 0.02937 0.02936 -0.47090 D12 1.51401 -0.00192 0.00000 0.02985 0.02987 1.54388 D13 1.51404 -0.00193 0.00000 0.02970 0.02972 1.54376 D14 -2.69330 0.00120 0.00000 0.05908 0.05908 -2.63421 D15 -0.67902 0.00109 0.00000 0.05955 0.05959 -0.61943 D16 -0.50027 -0.00181 0.00000 0.03008 0.03007 -0.47020 D17 1.57557 0.00131 0.00000 0.05946 0.05943 1.63501 D18 -2.69333 0.00120 0.00000 0.05993 0.05994 -2.63340 D19 -3.13544 0.00043 0.00000 0.00862 0.00862 -3.12682 D20 -1.03669 0.00061 0.00000 0.00824 0.00823 -1.02845 D21 1.05193 0.00060 0.00000 0.00791 0.00791 1.05983 D22 1.05329 -0.00038 0.00000 -0.00706 -0.00715 1.04614 D23 -3.13115 -0.00020 0.00000 -0.00745 -0.00753 -3.13868 D24 -1.04254 -0.00021 0.00000 -0.00777 -0.00786 -1.05040 D25 -0.95915 -0.00036 0.00000 -0.00657 -0.00648 -0.96563 D26 1.13960 -0.00018 0.00000 -0.00696 -0.00686 1.13274 D27 -3.05497 -0.00019 0.00000 -0.00728 -0.00719 -3.06216 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.048914 0.001800 NO RMS Displacement 0.015379 0.001200 NO Predicted change in Energy=-2.100275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718427 -0.629656 0.523389 2 6 0 0.471178 0.328078 0.611415 3 6 0 1.750428 -0.328121 1.162767 4 6 0 2.629839 0.629443 1.969136 5 1 0 3.534199 0.134426 2.331475 6 1 0 2.942376 1.488637 1.367946 7 1 0 2.088722 1.015325 2.837212 8 1 0 -1.601785 -0.135326 0.111582 9 1 0 -0.493598 -1.489800 -0.114330 10 1 0 -0.980999 -1.013687 1.512780 11 1 0 1.466421 -1.163427 1.812742 12 1 0 2.326370 -0.770168 0.343653 13 1 0 0.672546 0.771458 -0.368789 14 1 0 0.193023 1.162817 1.264858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529760 0.000000 3 C 2.568068 1.539827 0.000000 4 C 3.858290 2.567887 1.529877 0.000000 5 H 4.683783 3.518267 2.182124 1.092794 0.000000 6 H 4.312995 2.833029 2.182532 1.094223 1.764237 7 H 3.992471 2.836005 2.173259 1.093283 1.766680 8 H 1.092825 2.182143 3.518450 4.684231 5.601698 9 H 1.094112 2.182242 2.831277 4.311367 4.984297 10 H 1.093306 2.172926 2.837816 3.993280 4.730268 11 H 2.592471 2.158306 1.095840 2.142985 2.495839 12 H 3.053333 2.172460 1.094561 2.166380 2.495712 13 H 2.166543 1.094502 2.171766 3.052386 3.985762 14 H 2.143240 1.095969 2.158432 2.592020 3.654958 6 7 8 9 10 6 H 0.000000 7 H 1.763942 0.000000 8 H 4.986492 4.729999 0.000000 9 H 4.782692 4.653561 1.764572 0.000000 10 H 4.655692 3.910779 1.766423 1.764010 0.000000 11 H 3.067528 2.486716 3.655793 2.767996 2.470276 12 H 2.555551 3.076085 3.985885 2.946157 3.516369 13 H 2.946646 3.513327 2.495114 2.556938 3.075915 14 H 2.770510 2.467331 2.497310 3.067570 2.485350 11 12 13 14 11 H 0.000000 12 H 1.747109 0.000000 13 H 3.022102 2.370511 0.000000 14 H 2.707975 3.022619 1.746971 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5175535 3.6396399 3.4825500 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3863220735 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.65D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002220 0.001026 0.004642 Rot= 1.000000 -0.000127 -0.000040 0.000150 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506293727 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865224 -0.000742023 -0.002740441 2 6 -0.000439051 0.001354654 0.002938156 3 6 -0.001797928 -0.001232876 0.002489248 4 6 0.001474343 0.000806928 -0.002624070 5 1 -0.000009148 -0.000020324 0.000043780 6 1 -0.000037549 -0.000029273 0.000032470 7 1 0.000011758 -0.000017654 0.000040976 8 1 0.000007168 0.000000878 0.000007040 9 1 -0.000035940 -0.000009954 -0.000006928 10 1 -0.000015239 -0.000033421 0.000004522 11 1 -0.000025141 -0.000112891 -0.000031607 12 1 0.000013042 0.000035295 -0.000023809 13 1 -0.000058863 -0.000025391 -0.000095186 14 1 0.000047324 0.000026053 -0.000034152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938156 RMS 0.000978016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690389 RMS 0.000575835 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-04 DEPred=-2.10D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 9.3113D-01 4.3554D-01 Trust test= 1.01D+00 RLast= 1.45D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00253 0.01300 0.03779 0.03985 Eigenvalues --- 0.04530 0.04566 0.04655 0.05349 0.05532 Eigenvalues --- 0.07150 0.07270 0.08795 0.12236 0.12305 Eigenvalues --- 0.12699 0.13575 0.14296 0.15069 0.16708 Eigenvalues --- 0.18330 0.22564 0.27233 0.29239 0.30156 Eigenvalues --- 0.32391 0.33407 0.33660 0.33824 0.33973 Eigenvalues --- 0.34207 0.34273 0.34402 0.34876 0.35066 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.79681445D-07 EMin= 2.42683540D-03 Quartic linear search produced a step of 0.03828. Iteration 1 RMS(Cart)= 0.00122404 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89083 0.00001 0.00000 0.00005 0.00005 2.89087 R2 2.06514 -0.00001 0.00000 -0.00001 -0.00000 2.06514 R3 2.06757 0.00000 -0.00000 -0.00001 -0.00002 2.06756 R4 2.06605 0.00002 -0.00000 0.00008 0.00008 2.06613 R5 2.90985 -0.00009 0.00013 -0.00042 -0.00029 2.90956 R6 2.06831 0.00006 -0.00002 0.00024 0.00022 2.06853 R7 2.07108 -0.00001 -0.00001 -0.00004 -0.00005 2.07103 R8 2.89105 -0.00003 0.00001 -0.00019 -0.00018 2.89087 R9 2.07084 0.00007 -0.00001 0.00017 0.00016 2.07099 R10 2.06842 0.00001 -0.00002 0.00011 0.00009 2.06851 R11 2.06508 0.00002 -0.00000 0.00005 0.00005 2.06513 R12 2.06778 -0.00005 0.00001 -0.00019 -0.00018 2.06760 R13 2.06601 0.00002 -0.00001 0.00011 0.00010 2.06611 A1 1.94666 -0.00002 0.00001 -0.00014 -0.00013 1.94652 A2 1.94543 0.00005 -0.00001 0.00012 0.00011 1.94554 A3 1.93328 0.00003 -0.00003 0.00043 0.00041 1.93369 A4 1.87766 -0.00002 0.00001 -0.00016 -0.00015 1.87752 A5 1.88154 -0.00001 0.00001 -0.00014 -0.00013 1.88141 A6 1.87620 -0.00003 0.00000 -0.00013 -0.00013 1.87607 A7 1.98215 -0.00006 0.00004 -0.00034 -0.00031 1.98184 A8 1.92320 -0.00110 -0.00093 -0.00023 -0.00116 1.92204 A9 1.88997 0.00113 0.00090 -0.00006 0.00084 1.89081 A10 1.91820 0.00012 0.00008 0.00022 0.00029 1.91849 A11 1.89857 -0.00004 -0.00002 0.00046 0.00043 1.89901 A12 1.84639 -0.00002 -0.00004 -0.00001 -0.00004 1.84634 A13 1.98182 0.00002 0.00003 0.00016 0.00018 1.98200 A14 1.89853 -0.00003 -0.00002 0.00043 0.00040 1.89893 A15 1.91909 0.00002 0.00011 -0.00078 -0.00067 1.91842 A16 1.88962 0.00111 0.00089 0.00027 0.00116 1.89077 A17 1.92277 -0.00107 -0.00095 0.00014 -0.00080 1.92197 A18 1.84668 -0.00002 -0.00002 -0.00023 -0.00025 1.84643 A19 1.94652 -0.00000 0.00000 -0.00000 -0.00000 1.94652 A20 1.94557 0.00000 0.00000 -0.00005 -0.00005 1.94552 A21 1.93362 0.00001 -0.00001 0.00015 0.00014 1.93376 A22 1.87705 0.00002 -0.00001 0.00041 0.00039 1.87744 A23 1.88201 -0.00003 0.00003 -0.00054 -0.00051 1.88150 A24 1.87598 0.00000 -0.00000 0.00003 0.00002 1.87600 D1 -3.12338 0.00048 0.00046 -0.00272 -0.00225 -3.12564 D2 -0.96279 -0.00025 -0.00014 -0.00286 -0.00299 -0.96579 D3 1.04906 -0.00024 -0.00016 -0.00303 -0.00320 1.04586 D4 -1.02423 0.00047 0.00048 -0.00294 -0.00246 -1.02669 D5 1.13636 -0.00026 -0.00012 -0.00308 -0.00320 1.13316 D6 -3.13498 -0.00025 -0.00014 -0.00325 -0.00340 -3.13838 D7 1.06400 0.00048 0.00046 -0.00274 -0.00227 1.06173 D8 -3.05859 -0.00025 -0.00014 -0.00288 -0.00301 -3.06161 D9 -1.04675 -0.00024 -0.00016 -0.00305 -0.00321 -1.04996 D10 -2.57611 -0.00269 0.00000 0.00000 0.00000 -2.57611 D11 -0.47090 -0.00129 0.00112 0.00075 0.00187 -0.46903 D12 1.54388 -0.00132 0.00114 0.00029 0.00143 1.54531 D13 1.54376 -0.00130 0.00114 0.00039 0.00153 1.54529 D14 -2.63421 0.00010 0.00226 0.00114 0.00340 -2.63082 D15 -0.61943 0.00007 0.00228 0.00067 0.00296 -0.61648 D16 -0.47020 -0.00132 0.00115 0.00002 0.00117 -0.46903 D17 1.63501 0.00008 0.00227 0.00077 0.00304 1.63805 D18 -2.63340 0.00005 0.00229 0.00031 0.00260 -2.63079 D19 -3.12682 0.00049 0.00033 0.00141 0.00174 -3.12508 D20 -1.02845 0.00052 0.00032 0.00189 0.00221 -1.02625 D21 1.05983 0.00053 0.00030 0.00199 0.00230 1.06213 D22 1.04614 -0.00026 -0.00027 0.00058 0.00030 1.04644 D23 -3.13868 -0.00023 -0.00029 0.00106 0.00077 -3.13791 D24 -1.05040 -0.00022 -0.00030 0.00116 0.00086 -1.04954 D25 -0.96563 -0.00029 -0.00025 0.00063 0.00038 -0.96525 D26 1.13274 -0.00026 -0.00026 0.00111 0.00085 1.13358 D27 -3.06216 -0.00025 -0.00028 0.00121 0.00093 -3.06123 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003742 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-6.155018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718256 -0.629556 0.523593 2 6 0 0.471446 0.328140 0.611175 3 6 0 1.750092 -0.328074 1.163474 4 6 0 2.629698 0.629494 1.969446 5 1 0 3.534532 0.134679 2.330955 6 1 0 2.941028 1.489140 1.368449 7 1 0 2.089370 1.014561 2.838442 8 1 0 -1.601998 -0.134752 0.113192 9 1 0 -0.494294 -1.489054 -0.115286 10 1 0 -0.980059 -1.014750 1.512783 11 1 0 1.465943 -1.164116 1.812582 12 1 0 2.326423 -0.769505 0.344235 13 1 0 0.672696 0.769478 -0.370107 14 1 0 0.193675 1.164314 1.262900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529785 0.000000 3 C 2.567699 1.539672 0.000000 4 C 3.858042 2.567834 1.529783 0.000000 5 H 4.683676 3.518177 2.182059 1.092820 0.000000 6 H 4.311961 2.831999 2.182341 1.094128 1.764435 7 H 3.993045 2.837177 2.173314 1.093336 1.766416 8 H 1.092823 2.182069 3.518093 4.683696 5.601340 9 H 1.094103 2.182336 2.832026 4.312039 4.985182 10 H 1.093348 2.173273 2.836770 3.992797 4.729918 11 H 2.591904 2.158525 1.095923 2.143821 2.496927 12 H 3.053166 2.171870 1.094610 2.165752 2.494821 13 H 2.165812 1.094620 2.171929 3.053353 3.986077 14 H 2.143866 1.095942 2.158597 2.592190 3.655436 6 7 8 9 10 6 H 0.000000 7 H 1.763923 0.000000 8 H 4.985156 4.730128 0.000000 9 H 4.782525 4.654881 1.764468 0.000000 10 H 4.654591 3.911121 1.766369 1.763955 0.000000 11 H 3.068044 2.487505 3.655103 2.768535 2.468828 12 H 2.555040 3.075736 3.986074 2.947092 3.515461 13 H 2.947171 3.515937 2.495083 2.554950 3.075766 14 H 2.768501 2.469497 2.496767 3.068071 2.487652 11 12 13 14 11 H 0.000000 12 H 1.747050 0.000000 13 H 3.021946 2.369297 0.000000 14 H 2.709686 3.021955 1.747016 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5165367 3.6399993 3.4828872 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3889944290 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.65D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000180 -0.000056 0.000092 Rot= 1.000000 0.000053 0.000047 0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506294330 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775223 -0.000705919 -0.002657875 2 6 -0.000535063 0.001309411 0.002776761 3 6 -0.001645642 -0.001290653 0.002283752 4 6 0.001408241 0.000736568 -0.002412389 5 1 -0.000001462 -0.000002803 0.000006549 6 1 -0.000004541 -0.000006597 0.000001700 7 1 0.000000595 -0.000002454 0.000007192 8 1 -0.000000285 -0.000001001 -0.000004215 9 1 -0.000002208 -0.000006818 -0.000001635 10 1 0.000000501 -0.000004362 -0.000001561 11 1 0.000003875 -0.000003563 -0.000000680 12 1 0.000001176 -0.000004897 -0.000000274 13 1 -0.000002206 -0.000005684 -0.000000281 14 1 0.000001795 -0.000011229 0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776761 RMS 0.000923375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600324 RMS 0.000555781 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 60 out of 101 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= -6.04D-07 DEPred=-6.16D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.20D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00251 0.00253 0.01282 0.03786 0.03985 Eigenvalues --- 0.04525 0.04564 0.04649 0.05307 0.05503 Eigenvalues --- 0.07174 0.07261 0.08748 0.12267 0.12289 Eigenvalues --- 0.12677 0.13613 0.14284 0.15074 0.16693 Eigenvalues --- 0.18517 0.22570 0.27326 0.29223 0.30219 Eigenvalues --- 0.32377 0.33403 0.33659 0.33801 0.33969 Eigenvalues --- 0.34179 0.34277 0.34338 0.34875 0.35091 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.62520187D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93574 0.06426 Iteration 1 RMS(Cart)= 0.00013580 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89087 0.00000 -0.00000 -0.00000 -0.00001 2.89087 R2 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 R3 2.06756 0.00001 0.00000 0.00002 0.00002 2.06757 R4 2.06613 -0.00000 -0.00001 0.00001 0.00000 2.06613 R5 2.90956 0.00001 0.00002 -0.00000 0.00002 2.90958 R6 2.06853 -0.00000 -0.00001 0.00001 -0.00000 2.06853 R7 2.07103 -0.00001 0.00000 -0.00003 -0.00002 2.07101 R8 2.89087 -0.00000 0.00001 -0.00002 -0.00000 2.89087 R9 2.07099 0.00000 -0.00001 0.00002 0.00001 2.07100 R10 2.06851 0.00000 -0.00001 0.00001 0.00001 2.06852 R11 2.06513 0.00000 -0.00000 0.00001 0.00001 2.06514 R12 2.06760 -0.00001 0.00001 -0.00004 -0.00002 2.06758 R13 2.06611 0.00001 -0.00001 0.00002 0.00002 2.06612 A1 1.94652 -0.00000 0.00001 -0.00003 -0.00002 1.94650 A2 1.94554 0.00000 -0.00001 0.00003 0.00002 1.94556 A3 1.93369 0.00000 -0.00003 0.00008 0.00005 1.93374 A4 1.87752 -0.00000 0.00001 -0.00004 -0.00003 1.87748 A5 1.88141 0.00000 0.00001 0.00002 0.00003 1.88144 A6 1.87607 -0.00000 0.00001 -0.00005 -0.00004 1.87602 A7 1.98184 0.00002 0.00002 0.00009 0.00011 1.98195 A8 1.92204 -0.00104 0.00007 -0.00014 -0.00006 1.92198 A9 1.89081 0.00104 -0.00005 0.00002 -0.00003 1.89078 A10 1.91849 0.00004 -0.00002 -0.00001 -0.00003 1.91846 A11 1.89901 -0.00003 -0.00003 -0.00003 -0.00006 1.89895 A12 1.84634 -0.00000 0.00000 0.00005 0.00006 1.84640 A13 1.98200 -0.00001 -0.00001 -0.00006 -0.00007 1.98193 A14 1.89893 -0.00002 -0.00003 0.00005 0.00003 1.89896 A15 1.91842 0.00005 0.00004 0.00000 0.00005 1.91847 A16 1.89077 0.00105 -0.00007 0.00008 0.00001 1.89078 A17 1.92197 -0.00103 0.00005 -0.00003 0.00002 1.92200 A18 1.84643 -0.00001 0.00002 -0.00005 -0.00004 1.84640 A19 1.94652 0.00000 0.00000 0.00001 0.00001 1.94652 A20 1.94552 -0.00000 0.00000 -0.00001 -0.00000 1.94552 A21 1.93376 0.00000 -0.00001 -0.00000 -0.00001 1.93375 A22 1.87744 0.00000 -0.00003 0.00008 0.00005 1.87749 A23 1.88150 -0.00000 0.00003 -0.00010 -0.00007 1.88144 A24 1.87600 0.00000 -0.00000 0.00003 0.00003 1.87603 D1 -3.12564 0.00048 0.00014 0.00017 0.00031 -3.12533 D2 -0.96579 -0.00025 0.00019 0.00013 0.00032 -0.96547 D3 1.04586 -0.00023 0.00021 0.00013 0.00033 1.04619 D4 -1.02669 0.00048 0.00016 0.00011 0.00027 -1.02642 D5 1.13316 -0.00025 0.00021 0.00007 0.00028 1.13344 D6 -3.13838 -0.00023 0.00022 0.00007 0.00029 -3.13809 D7 1.06173 0.00048 0.00015 0.00012 0.00026 1.06199 D8 -3.06161 -0.00025 0.00019 0.00007 0.00027 -3.06134 D9 -1.04996 -0.00023 0.00021 0.00008 0.00028 -1.04968 D10 -2.57611 -0.00260 -0.00000 0.00000 -0.00000 -2.57611 D11 -0.46903 -0.00128 -0.00012 0.00010 -0.00002 -0.46904 D12 1.54531 -0.00128 -0.00009 0.00007 -0.00002 1.54529 D13 1.54529 -0.00128 -0.00010 0.00011 0.00001 1.54530 D14 -2.63082 0.00003 -0.00022 0.00022 -0.00000 -2.63082 D15 -0.61648 0.00003 -0.00019 0.00019 -0.00000 -0.61648 D16 -0.46903 -0.00128 -0.00008 0.00007 -0.00001 -0.46903 D17 1.63805 0.00003 -0.00020 0.00017 -0.00002 1.63803 D18 -2.63079 0.00003 -0.00017 0.00014 -0.00002 -2.63082 D19 -3.12508 0.00048 -0.00011 -0.00010 -0.00022 -3.12529 D20 -1.02625 0.00048 -0.00014 -0.00001 -0.00015 -1.02639 D21 1.06213 0.00048 -0.00015 0.00002 -0.00013 1.06200 D22 1.04644 -0.00023 -0.00002 -0.00019 -0.00021 1.04623 D23 -3.13791 -0.00023 -0.00005 -0.00009 -0.00014 -3.13806 D24 -1.04954 -0.00023 -0.00006 -0.00007 -0.00012 -1.04966 D25 -0.96525 -0.00025 -0.00002 -0.00016 -0.00019 -0.96543 D26 1.13358 -0.00025 -0.00005 -0.00006 -0.00012 1.13347 D27 -3.06123 -0.00025 -0.00006 -0.00004 -0.00010 -3.06133 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-7.714672D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5298 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5298 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5276 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4711 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7921 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5738 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7969 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.551 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1249 -DE/DX = -0.001 ! ! A9 A(1,2,14) 108.3356 -DE/DX = 0.001 ! ! A10 A(3,2,13) 109.9212 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8051 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7878 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5603 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8007 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.9172 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3334 -DE/DX = 0.001 ! ! A17 A(4,3,12) 110.121 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.7928 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5272 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4702 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7963 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5694 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8022 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4871 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.086 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) -55.3355 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.9233 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.8252 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 64.9253 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) -179.816 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.8324 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -175.4171 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -60.1584 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -147.6001 -DE/DX = -0.0026 ! ! D11 D(1,2,3,11) -26.8733 -DE/DX = -0.0013 ! ! D12 D(1,2,3,12) 88.5399 -DE/DX = -0.0013 ! ! D13 D(13,2,3,4) 88.5385 -DE/DX = -0.0013 ! ! D14 D(13,2,3,11) -150.7347 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -35.3215 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -26.8734 -DE/DX = -0.0013 ! ! D17 D(14,2,3,11) 93.8535 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -150.7333 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.0537 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.7996 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.8554 -DE/DX = 0.0005 ! ! D22 D(11,3,4,5) 59.9568 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.7891 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.1342 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.3046 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 64.9495 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -175.3955 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906757 RMS(Int)= 0.00637116 Iteration 2 RMS(Cart)= 0.00006333 RMS(Int)= 0.00637107 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637107 Iteration 1 RMS(Cart)= 0.00597603 RMS(Int)= 0.00419235 Iteration 2 RMS(Cart)= 0.00393675 RMS(Int)= 0.00464020 Iteration 3 RMS(Cart)= 0.00259258 RMS(Int)= 0.00533380 Iteration 4 RMS(Cart)= 0.00170703 RMS(Int)= 0.00590513 Iteration 5 RMS(Cart)= 0.00112382 RMS(Int)= 0.00631710 Iteration 6 RMS(Cart)= 0.00073980 RMS(Int)= 0.00660077 Iteration 7 RMS(Cart)= 0.00048698 RMS(Int)= 0.00679218 Iteration 8 RMS(Cart)= 0.00032055 RMS(Int)= 0.00692003 Iteration 9 RMS(Cart)= 0.00021099 RMS(Int)= 0.00700493 Iteration 10 RMS(Cart)= 0.00013888 RMS(Int)= 0.00706113 Iteration 11 RMS(Cart)= 0.00009141 RMS(Int)= 0.00709826 Iteration 12 RMS(Cart)= 0.00006016 RMS(Int)= 0.00712275 Iteration 13 RMS(Cart)= 0.00003960 RMS(Int)= 0.00713889 Iteration 14 RMS(Cart)= 0.00002606 RMS(Int)= 0.00714953 Iteration 15 RMS(Cart)= 0.00001716 RMS(Int)= 0.00715653 Iteration 16 RMS(Cart)= 0.00001129 RMS(Int)= 0.00716115 Iteration 17 RMS(Cart)= 0.00000743 RMS(Int)= 0.00716418 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00716618 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716750 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716837 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00716894 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716204 -0.624949 0.539109 2 6 0 0.481730 0.325477 0.584355 3 6 0 1.762700 -0.325490 1.137508 4 6 0 2.616977 0.624947 1.978507 5 1 0 3.518492 0.131436 2.349975 6 1 0 2.933023 1.497858 1.399466 7 1 0 2.055409 0.989735 2.842829 8 1 0 -1.604727 -0.131384 0.137615 9 1 0 -0.511468 -1.497844 -0.088014 10 1 0 -0.960314 -0.989772 1.540510 11 1 0 1.482070 -1.161409 1.788307 12 1 0 2.339526 -0.766016 0.318127 13 1 0 0.682666 0.766027 -0.397343 14 1 0 0.200415 1.161384 1.234883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529837 0.000000 3 C 2.567629 1.539682 0.000000 4 C 3.839818 2.567610 1.529836 0.000000 5 H 4.667334 3.518095 2.182124 1.092828 0.000000 6 H 4.308525 2.836851 2.182402 1.094143 1.764469 7 H 3.949199 2.831680 2.173388 1.093381 1.766407 8 H 1.092829 2.182109 3.518099 4.667301 5.586679 9 H 1.094141 2.182434 2.836927 4.308586 4.983866 10 H 1.093384 2.173385 2.831693 3.949198 4.687435 11 H 2.584704 2.158938 1.095926 2.124914 2.476678 12 H 3.066956 2.171092 1.094612 2.183717 2.514714 13 H 2.183711 1.094619 2.171094 3.066941 3.999047 14 H 2.124918 1.095931 2.158937 2.584669 3.648817 6 7 8 9 10 6 H 0.000000 7 H 1.764000 0.000000 8 H 4.983761 4.687397 0.000000 9 H 4.801182 4.622418 1.764464 0.000000 10 H 4.622367 3.835240 1.766412 1.763998 0.000000 11 H 3.054205 2.463362 3.648842 2.758254 2.460915 12 H 2.578112 3.088285 3.999059 2.971311 3.526079 13 H 2.971230 3.526072 2.514695 2.578130 3.088282 14 H 2.758161 2.460886 2.476647 3.054230 2.463366 11 12 13 14 11 H 0.000000 12 H 1.747282 0.000000 13 H 3.021775 2.367328 0.000000 14 H 2.710034 3.021772 1.747293 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1052675 3.6529524 3.5103225 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4418213048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.25D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003373 0.000288 -0.007817 Rot= 1.000000 -0.000023 -0.000006 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505601654 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250220 -0.001614648 -0.005446112 2 6 -0.001530947 0.002371150 0.006199414 3 6 -0.003464469 -0.002365900 0.005366216 4 6 0.003109066 0.001618391 -0.004649762 5 1 0.000052682 0.000005064 -0.000014423 6 1 0.000237071 0.000269482 0.000255102 7 1 -0.000225386 -0.000297156 -0.000289494 8 1 -0.000026079 -0.000006443 -0.000047168 9 1 -0.000348578 -0.000270808 0.000001652 10 1 0.000367443 0.000295284 -0.000035136 11 1 -0.000932951 -0.001162075 -0.001416820 12 1 0.001368764 0.001183574 0.000807426 13 1 -0.001528882 -0.001184358 -0.000441323 14 1 0.001672046 0.001158443 -0.000289571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199414 RMS 0.002056831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004938160 RMS 0.001194216 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00253 0.01284 0.03767 0.03987 Eigenvalues --- 0.04536 0.04564 0.04650 0.05311 0.05503 Eigenvalues --- 0.07173 0.07261 0.08748 0.12273 0.12290 Eigenvalues --- 0.12676 0.13586 0.14286 0.15076 0.16700 Eigenvalues --- 0.18546 0.22530 0.27323 0.29225 0.30223 Eigenvalues --- 0.32378 0.33402 0.33657 0.33801 0.33969 Eigenvalues --- 0.34179 0.34276 0.34337 0.34877 0.35090 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32417266D-04 EMin= 2.50929671D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01607281 RMS(Int)= 0.00024172 Iteration 2 RMS(Cart)= 0.00022840 RMS(Int)= 0.00007133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007133 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000272 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89097 0.00018 0.00000 0.00001 0.00001 2.89098 R2 2.06515 0.00004 0.00000 0.00009 0.00009 2.06524 R3 2.06763 0.00015 0.00000 0.00016 0.00016 2.06779 R4 2.06620 -0.00021 0.00000 0.00000 0.00000 2.06620 R5 2.90958 0.00046 0.00000 0.00311 0.00311 2.91268 R6 2.06853 -0.00036 0.00000 -0.00034 -0.00034 2.06819 R7 2.07101 0.00028 0.00000 -0.00049 -0.00049 2.07052 R8 2.89097 0.00018 0.00000 -0.00001 -0.00001 2.89096 R9 2.07100 0.00028 0.00000 -0.00010 -0.00010 2.07090 R10 2.06852 -0.00036 0.00000 -0.00027 -0.00027 2.06825 R11 2.06514 0.00004 0.00000 0.00015 0.00015 2.06530 R12 2.06763 0.00015 0.00000 -0.00042 -0.00042 2.06721 R13 2.06619 -0.00021 0.00000 0.00020 0.00020 2.06639 A1 1.94651 0.00002 0.00000 -0.00033 -0.00033 1.94618 A2 1.94557 0.00072 0.00000 0.00032 0.00032 1.94589 A3 1.93374 -0.00074 0.00000 0.00056 0.00056 1.93430 A4 1.87746 -0.00026 0.00000 -0.00031 -0.00031 1.87715 A5 1.88142 0.00025 0.00000 0.00034 0.00034 1.88176 A6 1.87604 0.00000 0.00000 -0.00061 -0.00061 1.87544 A7 1.98169 0.00033 0.00000 0.00231 0.00217 1.98387 A8 1.94685 -0.00310 0.00000 -0.02645 -0.02639 1.92046 A9 1.86545 0.00292 0.00000 0.02386 0.02387 1.88932 A10 1.91733 0.00107 0.00000 0.00239 0.00225 1.91958 A11 1.89947 -0.00109 0.00000 -0.00060 -0.00078 1.89869 A12 1.84678 -0.00007 0.00000 -0.00050 -0.00033 1.84645 A13 1.98167 0.00033 0.00000 0.00021 0.00007 1.98175 A14 1.89947 -0.00109 0.00000 0.00045 0.00029 1.89977 A15 1.91734 0.00107 0.00000 0.00302 0.00286 1.92019 A16 1.86545 0.00292 0.00000 0.02441 0.02442 1.88988 A17 1.94687 -0.00310 0.00000 -0.02532 -0.02527 1.92160 A18 1.84678 -0.00008 0.00000 -0.00170 -0.00153 1.84525 A19 1.94653 0.00002 0.00000 0.00012 0.00012 1.94666 A20 1.94552 0.00072 0.00000 -0.00007 -0.00007 1.94546 A21 1.93375 -0.00074 0.00000 -0.00029 -0.00029 1.93346 A22 1.87746 -0.00026 0.00000 0.00087 0.00087 1.87833 A23 1.88142 0.00025 0.00000 -0.00092 -0.00092 1.88050 A24 1.87605 0.00000 0.00000 0.00030 0.00030 1.87634 D1 -3.13697 0.00043 0.00000 0.01236 0.01236 -3.12460 D2 -0.95924 -0.00037 0.00000 -0.00390 -0.00380 -0.96304 D3 1.05161 -0.00038 0.00000 -0.00447 -0.00457 1.04704 D4 -1.03809 0.00061 0.00000 0.01196 0.01196 -1.02613 D5 1.13964 -0.00019 0.00000 -0.00430 -0.00420 1.13543 D6 -3.13269 -0.00020 0.00000 -0.00487 -0.00497 -3.13766 D7 1.05035 0.00060 0.00000 0.01178 0.01178 1.06214 D8 -3.05511 -0.00020 0.00000 -0.00448 -0.00439 -3.05949 D9 -1.04425 -0.00021 0.00000 -0.00505 -0.00515 -1.04940 D10 -2.51328 -0.00494 0.00000 0.00000 0.00000 -2.51328 D11 -0.43809 -0.00181 0.00000 0.03119 0.03118 -0.40691 D12 1.57638 -0.00192 0.00000 0.03106 0.03108 1.60746 D13 1.57638 -0.00192 0.00000 0.03147 0.03149 1.60787 D14 -2.63161 0.00121 0.00000 0.06265 0.06266 -2.56895 D15 -0.61715 0.00109 0.00000 0.06253 0.06257 -0.55458 D16 -0.43808 -0.00181 0.00000 0.03110 0.03108 -0.40699 D17 1.63712 0.00133 0.00000 0.06228 0.06226 1.69937 D18 -2.63161 0.00121 0.00000 0.06215 0.06216 -2.56944 D19 -3.13693 0.00043 0.00000 0.00744 0.00743 -3.12950 D20 -1.03806 0.00061 0.00000 0.00859 0.00858 -1.02948 D21 1.05037 0.00060 0.00000 0.00872 0.00872 1.05908 D22 1.05165 -0.00039 0.00000 -0.00980 -0.00990 1.04176 D23 -3.13266 -0.00020 0.00000 -0.00866 -0.00875 -3.14141 D24 -1.04423 -0.00022 0.00000 -0.00852 -0.00861 -1.05285 D25 -0.95921 -0.00037 0.00000 -0.00871 -0.00861 -0.96782 D26 1.13967 -0.00019 0.00000 -0.00756 -0.00746 1.13221 D27 -3.05509 -0.00020 0.00000 -0.00743 -0.00733 -3.06242 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.050803 0.001800 NO RMS Displacement 0.016058 0.001200 NO Predicted change in Energy=-2.211186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720056 -0.623151 0.542707 2 6 0 0.479411 0.325292 0.589139 3 6 0 1.762327 -0.326215 1.141722 4 6 0 2.616779 0.623932 1.982861 5 1 0 3.522496 0.132718 2.347327 6 1 0 2.924878 1.501382 1.406826 7 1 0 2.058261 0.980893 2.852546 8 1 0 -1.604317 -0.130957 0.130143 9 1 0 -0.512705 -1.501727 -0.075710 10 1 0 -0.972689 -0.979776 1.544949 11 1 0 1.483788 -1.182357 1.766526 12 1 0 2.356477 -0.739133 0.320533 13 1 0 0.668909 0.739143 -0.406159 14 1 0 0.216736 1.179954 1.222424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529843 0.000000 3 C 2.570839 1.541326 0.000000 4 C 3.842359 2.569044 1.529831 0.000000 5 H 4.671963 3.519755 2.182269 1.092909 0.000000 6 H 4.306494 2.834098 2.182182 1.093920 1.764916 7 H 3.953145 2.836475 2.173253 1.093487 1.765965 8 H 1.092878 2.181917 3.520754 4.671196 5.591927 9 H 1.094226 2.182731 2.835443 4.306948 4.982506 10 H 1.093387 2.173791 2.840783 3.955746 4.699803 11 H 2.582126 2.160560 1.095875 2.143162 2.494611 12 H 3.086724 2.174518 1.094471 2.165419 2.495519 13 H 2.164581 1.094440 2.174049 3.084621 4.011533 14 H 2.142611 1.095671 2.159609 2.578300 3.645568 6 7 8 9 10 6 H 0.000000 7 H 1.764098 0.000000 8 H 4.980769 4.697038 0.000000 9 H 4.799328 4.620384 1.764371 0.000000 10 H 4.622365 3.839361 1.766670 1.763676 0.000000 11 H 3.067341 2.487792 3.649601 2.735291 2.474756 12 H 2.554021 3.075469 4.011735 2.995122 3.555340 13 H 2.992878 3.550760 2.492439 2.554781 3.075117 14 H 2.733378 2.467415 2.495556 3.067352 2.486601 11 12 13 14 11 H 0.000000 12 H 1.746118 0.000000 13 H 3.012765 2.358235 0.000000 14 H 2.735321 3.012440 1.746727 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1132843 3.6470124 3.5046787 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3871141314 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.14D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002101 0.000977 0.004929 Rot= 1.000000 -0.000075 -0.000056 0.000181 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505820113 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751831 -0.000994708 -0.002667282 2 6 -0.000468309 0.001372757 0.002694452 3 6 -0.001770978 -0.001554387 0.002273796 4 6 0.001389529 0.000648497 -0.002119950 5 1 0.000022618 0.000032404 -0.000089856 6 1 0.000053297 0.000071384 -0.000025262 7 1 0.000001123 0.000022875 -0.000085195 8 1 -0.000005819 0.000004342 0.000057836 9 1 0.000030225 0.000079567 0.000011739 10 1 0.000014774 0.000043541 0.000014094 11 1 -0.000039290 0.000028667 -0.000021148 12 1 -0.000009746 0.000091840 -0.000024738 13 1 0.000032551 0.000026096 0.000019236 14 1 -0.000001807 0.000127125 -0.000037721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694452 RMS 0.000921591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578326 RMS 0.000553786 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.21D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 9.3113D-01 4.5702D-01 Trust test= 9.88D-01 RLast= 1.52D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00253 0.01284 0.03785 0.03986 Eigenvalues --- 0.04524 0.04564 0.04650 0.05307 0.05506 Eigenvalues --- 0.07176 0.07266 0.08808 0.12268 0.12283 Eigenvalues --- 0.12676 0.13610 0.14285 0.15072 0.16692 Eigenvalues --- 0.18533 0.22578 0.27333 0.29222 0.30238 Eigenvalues --- 0.32356 0.33402 0.33659 0.33803 0.33968 Eigenvalues --- 0.34177 0.34277 0.34347 0.34875 0.35091 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.79593438D-06 EMin= 2.50945985D-03 Quartic linear search produced a step of 0.01282. Iteration 1 RMS(Cart)= 0.00165637 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89098 -0.00000 0.00000 0.00006 0.00006 2.89105 R2 2.06524 -0.00002 0.00000 -0.00005 -0.00005 2.06519 R3 2.06779 -0.00006 0.00000 -0.00021 -0.00021 2.06758 R4 2.06620 -0.00001 0.00000 -0.00003 -0.00003 2.06617 R5 2.91268 -0.00005 0.00004 -0.00003 0.00001 2.91269 R6 2.06819 -0.00000 -0.00000 -0.00003 -0.00004 2.06815 R7 2.07052 0.00008 -0.00001 0.00019 0.00018 2.07070 R8 2.89096 0.00003 -0.00000 0.00005 0.00005 2.89101 R9 2.07090 -0.00002 -0.00000 -0.00010 -0.00011 2.07080 R10 2.06825 -0.00002 -0.00000 -0.00003 -0.00004 2.06821 R11 2.06530 -0.00003 0.00000 -0.00009 -0.00009 2.06521 R12 2.06721 0.00009 -0.00001 0.00027 0.00027 2.06748 R13 2.06639 -0.00006 0.00000 -0.00018 -0.00018 2.06621 A1 1.94618 0.00003 -0.00000 0.00048 0.00047 1.94665 A2 1.94589 -0.00006 0.00000 -0.00053 -0.00053 1.94536 A3 1.93430 -0.00005 0.00001 -0.00059 -0.00058 1.93371 A4 1.87715 0.00003 -0.00000 0.00039 0.00039 1.87753 A5 1.88176 -0.00001 0.00000 -0.00019 -0.00018 1.88158 A6 1.87544 0.00006 -0.00001 0.00048 0.00047 1.87591 A7 1.98387 -0.00026 0.00003 -0.00157 -0.00155 1.98232 A8 1.92046 -0.00090 -0.00034 0.00071 0.00037 1.92083 A9 1.88932 0.00112 0.00031 0.00066 0.00097 1.89029 A10 1.91958 0.00010 0.00003 -0.00017 -0.00014 1.91944 A11 1.89869 0.00007 -0.00001 0.00088 0.00087 1.89955 A12 1.84645 -0.00008 -0.00000 -0.00041 -0.00041 1.84604 A13 1.98175 0.00014 0.00000 0.00088 0.00088 1.98262 A14 1.89977 -0.00008 0.00000 -0.00016 -0.00016 1.89961 A15 1.92019 -0.00003 0.00004 -0.00090 -0.00087 1.91933 A16 1.88988 0.00102 0.00031 0.00005 0.00037 1.89024 A17 1.92160 -0.00107 -0.00032 -0.00039 -0.00072 1.92088 A18 1.84525 0.00004 -0.00002 0.00052 0.00051 1.84575 A19 1.94666 -0.00001 0.00000 -0.00012 -0.00012 1.94654 A20 1.94546 0.00003 -0.00000 -0.00006 -0.00006 1.94540 A21 1.93346 -0.00001 -0.00000 0.00023 0.00023 1.93368 A22 1.87833 -0.00004 0.00001 -0.00061 -0.00060 1.87773 A23 1.88050 0.00005 -0.00001 0.00082 0.00081 1.88131 A24 1.87634 -0.00002 0.00000 -0.00026 -0.00026 1.87609 D1 -3.12460 0.00047 0.00016 -0.00352 -0.00336 -3.12796 D2 -0.96304 -0.00029 -0.00005 -0.00434 -0.00439 -0.96743 D3 1.04704 -0.00025 -0.00006 -0.00408 -0.00414 1.04290 D4 -1.02613 0.00049 0.00015 -0.00306 -0.00290 -1.02903 D5 1.13543 -0.00027 -0.00005 -0.00388 -0.00393 1.13150 D6 -3.13766 -0.00023 -0.00006 -0.00362 -0.00369 -3.14135 D7 1.06214 0.00049 0.00015 -0.00320 -0.00304 1.05909 D8 -3.05949 -0.00027 -0.00006 -0.00402 -0.00408 -3.06357 D9 -1.04940 -0.00023 -0.00007 -0.00376 -0.00383 -1.05323 D10 -2.51328 -0.00258 0.00000 0.00000 0.00000 -2.51328 D11 -0.40691 -0.00125 0.00040 0.00053 0.00093 -0.40598 D12 1.60746 -0.00126 0.00040 0.00057 0.00097 1.60843 D13 1.60787 -0.00128 0.00040 0.00035 0.00075 1.60862 D14 -2.56895 0.00005 0.00080 0.00088 0.00168 -2.56727 D15 -0.55458 0.00004 0.00080 0.00092 0.00172 -0.55286 D16 -0.40699 -0.00127 0.00040 0.00044 0.00084 -0.40616 D17 1.69937 0.00006 0.00080 0.00097 0.00177 1.70114 D18 -2.56944 0.00005 0.00080 0.00101 0.00180 -2.56764 D19 -3.12950 0.00052 0.00010 0.00180 0.00190 -3.12760 D20 -1.02948 0.00048 0.00011 0.00090 0.00101 -1.02847 D21 1.05908 0.00047 0.00011 0.00068 0.00080 1.05988 D22 1.04176 -0.00019 -0.00013 0.00140 0.00127 1.04303 D23 -3.14141 -0.00023 -0.00011 0.00050 0.00038 -3.14102 D24 -1.05285 -0.00024 -0.00011 0.00028 0.00017 -1.05268 D25 -0.96782 -0.00023 -0.00011 0.00096 0.00085 -0.96697 D26 1.13221 -0.00027 -0.00010 0.00006 -0.00004 1.13217 D27 -3.06242 -0.00029 -0.00009 -0.00016 -0.00025 -3.06267 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005654 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-9.210013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719559 -0.623452 0.542784 2 6 0 0.479128 0.326067 0.588404 3 6 0 1.761305 -0.325798 1.142290 4 6 0 2.616683 0.623487 1.983509 5 1 0 3.522478 0.131665 2.346816 6 1 0 2.925324 1.500951 1.407516 7 1 0 2.058804 0.980906 2.853296 8 1 0 -1.605301 -0.131916 0.132686 9 1 0 -0.511871 -1.500834 -0.077020 10 1 0 -0.969697 -0.981225 1.545223 11 1 0 1.481742 -1.181821 1.766701 12 1 0 2.355557 -0.738494 0.321088 13 1 0 0.669450 0.738352 -0.407364 14 1 0 0.216251 1.182111 1.219905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529876 0.000000 3 C 2.569571 1.541329 0.000000 4 C 3.842012 2.569808 1.529857 0.000000 5 H 4.671147 3.520196 2.182174 1.092861 0.000000 6 H 4.306509 2.834637 2.182269 1.094061 1.764603 7 H 3.953699 2.837944 2.173367 1.093392 1.766374 8 H 1.092852 2.182264 3.520075 4.671331 5.591598 9 H 1.094116 2.182301 2.834565 4.306550 4.981567 10 H 1.093369 2.173387 2.837308 3.953393 4.696883 11 H 2.579821 2.160403 1.095819 2.143416 2.495272 12 H 3.085243 2.173875 1.094452 2.164907 2.494485 13 H 2.164865 1.094420 2.173934 3.085641 4.011651 14 H 2.143430 1.095768 2.160326 2.580160 3.647534 6 7 8 9 10 6 H 0.000000 7 H 1.763968 0.000000 8 H 4.981768 4.697421 0.000000 9 H 4.798841 4.621056 1.764511 0.000000 10 H 4.620752 3.838337 1.766516 1.763880 0.000000 11 H 3.067606 2.488188 3.647210 2.734149 2.469584 12 H 2.553444 3.075139 4.011462 2.993626 3.551724 13 H 2.994046 3.552610 2.494698 2.553155 3.075118 14 H 2.734215 2.470517 2.495349 3.067633 2.488439 11 12 13 14 11 H 0.000000 12 H 1.746392 0.000000 13 H 3.012215 2.356835 0.000000 14 H 2.736536 3.012179 1.746515 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1089495 3.6477107 3.5052653 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3909248727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.13D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000010 0.000175 -0.000075 Rot= 1.000000 -0.000004 0.000059 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505821011 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723945 -0.000802269 -0.002608192 2 6 -0.000453594 0.001369558 0.002729603 3 6 -0.001647923 -0.001435770 0.002167239 4 6 0.001373269 0.000766777 -0.002269772 5 1 0.000003752 0.000003934 -0.000011901 6 1 0.000005765 0.000010272 -0.000005863 7 1 0.000002155 0.000007864 -0.000011181 8 1 -0.000002212 0.000006931 0.000007183 9 1 0.000003232 0.000012510 0.000007281 10 1 -0.000009097 0.000006343 0.000005963 11 1 -0.000000325 0.000015128 -0.000005356 12 1 0.000000794 0.000006545 0.000000159 13 1 0.000005212 0.000014054 -0.000005789 14 1 -0.000004973 0.000018123 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729603 RMS 0.000907694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002537699 RMS 0.000542362 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.98D-07 DEPred=-9.21D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.26D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00258 0.01265 0.03785 0.03988 Eigenvalues --- 0.04504 0.04563 0.04659 0.05197 0.05449 Eigenvalues --- 0.07183 0.07266 0.08802 0.12271 0.12289 Eigenvalues --- 0.12627 0.13971 0.14294 0.15083 0.16673 Eigenvalues --- 0.19185 0.22566 0.27305 0.29200 0.30210 Eigenvalues --- 0.32366 0.33400 0.33652 0.33727 0.33898 Eigenvalues --- 0.34084 0.34253 0.34277 0.34875 0.35070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.78104938D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93614 0.06386 Iteration 1 RMS(Cart)= 0.00017273 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89105 -0.00000 -0.00000 -0.00001 -0.00002 2.89103 R2 2.06519 0.00000 0.00000 0.00000 0.00001 2.06520 R3 2.06758 -0.00001 0.00001 -0.00005 -0.00004 2.06754 R4 2.06617 0.00000 0.00000 0.00001 0.00001 2.06618 R5 2.91269 -0.00000 -0.00000 -0.00002 -0.00002 2.91267 R6 2.06815 0.00001 0.00000 0.00003 0.00004 2.06819 R7 2.07070 0.00002 -0.00001 0.00006 0.00005 2.07075 R8 2.89101 0.00000 -0.00000 0.00002 0.00002 2.89103 R9 2.07080 -0.00001 0.00001 -0.00005 -0.00004 2.07076 R10 2.06821 -0.00000 0.00000 -0.00001 -0.00001 2.06820 R11 2.06521 -0.00000 0.00001 -0.00002 -0.00001 2.06520 R12 2.06748 0.00001 -0.00002 0.00006 0.00004 2.06752 R13 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 A1 1.94665 -0.00001 -0.00003 -0.00003 -0.00006 1.94659 A2 1.94536 -0.00001 0.00003 -0.00005 -0.00001 1.94535 A3 1.93371 0.00000 0.00004 -0.00001 0.00002 1.93373 A4 1.87753 0.00001 -0.00002 0.00010 0.00007 1.87760 A5 1.88158 -0.00000 0.00001 -0.00009 -0.00008 1.88149 A6 1.87591 0.00001 -0.00003 0.00010 0.00007 1.87598 A7 1.98232 0.00002 0.00010 0.00004 0.00014 1.98246 A8 1.92083 -0.00100 -0.00002 0.00004 0.00001 1.92085 A9 1.89029 0.00102 -0.00006 0.00007 0.00000 1.89030 A10 1.91944 0.00003 0.00001 -0.00009 -0.00008 1.91936 A11 1.89955 -0.00002 -0.00006 0.00010 0.00004 1.89960 A12 1.84604 -0.00001 0.00003 -0.00016 -0.00013 1.84590 A13 1.98262 -0.00002 -0.00006 -0.00009 -0.00014 1.98248 A14 1.89961 -0.00002 0.00001 0.00000 0.00001 1.89962 A15 1.91933 0.00005 0.00006 -0.00002 0.00004 1.91936 A16 1.89024 0.00103 -0.00002 0.00005 0.00002 1.89027 A17 1.92088 -0.00100 0.00005 -0.00005 -0.00001 1.92088 A18 1.84575 -0.00001 -0.00003 0.00012 0.00009 1.84584 A19 1.94654 0.00000 0.00001 0.00003 0.00004 1.94658 A20 1.94540 -0.00000 0.00000 -0.00006 -0.00006 1.94534 A21 1.93368 0.00001 -0.00001 0.00006 0.00005 1.93373 A22 1.87773 -0.00000 0.00004 -0.00012 -0.00008 1.87765 A23 1.88131 0.00001 -0.00005 0.00017 0.00012 1.88143 A24 1.87609 -0.00001 0.00002 -0.00008 -0.00006 1.87602 D1 -3.12796 0.00047 0.00021 0.00009 0.00031 -3.12765 D2 -0.96743 -0.00025 0.00028 0.00003 0.00031 -0.96712 D3 1.04290 -0.00023 0.00026 -0.00010 0.00016 1.04306 D4 -1.02903 0.00047 0.00019 0.00016 0.00035 -1.02868 D5 1.13150 -0.00024 0.00025 0.00010 0.00035 1.13185 D6 -3.14135 -0.00023 0.00024 -0.00004 0.00020 -3.14115 D7 1.05909 0.00048 0.00019 0.00024 0.00044 1.05953 D8 -3.06357 -0.00024 0.00026 0.00018 0.00044 -3.06313 D9 -1.05323 -0.00022 0.00024 0.00005 0.00029 -1.05294 D10 -2.51328 -0.00254 -0.00000 0.00000 -0.00000 -2.51328 D11 -0.40598 -0.00126 -0.00006 0.00000 -0.00005 -0.40604 D12 1.60843 -0.00125 -0.00006 0.00014 0.00008 1.60851 D13 1.60862 -0.00126 -0.00005 -0.00001 -0.00006 1.60857 D14 -2.56727 0.00002 -0.00011 -0.00000 -0.00011 -2.56738 D15 -0.55286 0.00003 -0.00011 0.00014 0.00003 -0.55284 D16 -0.40616 -0.00125 -0.00005 0.00018 0.00013 -0.40603 D17 1.70114 0.00003 -0.00011 0.00018 0.00007 1.70121 D18 -2.56764 0.00004 -0.00012 0.00032 0.00021 -2.56743 D19 -3.12760 0.00047 -0.00012 0.00013 0.00001 -3.12760 D20 -1.02847 0.00047 -0.00006 -0.00004 -0.00011 -1.02858 D21 1.05988 0.00046 -0.00005 -0.00015 -0.00020 1.05968 D22 1.04303 -0.00022 -0.00008 0.00015 0.00006 1.04309 D23 -3.14102 -0.00022 -0.00002 -0.00003 -0.00005 -3.14107 D24 -1.05268 -0.00023 -0.00001 -0.00013 -0.00014 -1.05282 D25 -0.96697 -0.00024 -0.00005 0.00000 -0.00005 -0.96702 D26 1.13217 -0.00025 0.00000 -0.00017 -0.00017 1.13200 D27 -3.06267 -0.00025 0.00002 -0.00027 -0.00026 -3.06293 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-1.659459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5299 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.535 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4611 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.7936 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5746 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.8064 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5788 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.0557 -DE/DX = -0.001 ! ! A9 A(1,2,14) 108.3057 -DE/DX = 0.001 ! ! A10 A(3,2,13) 109.9757 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8364 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7701 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.596 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8395 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.9692 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 108.303 -DE/DX = 0.001 ! ! A17 A(4,3,12) 110.0584 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.7538 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5286 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4631 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.7918 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.586 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7913 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4918 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.219 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) -55.4298 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.7538 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -58.959 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 64.8302 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -179.9862 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.6814 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -175.5294 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.3458 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -144.0001 -DE/DX = -0.0025 ! ! D11 D(1,2,3,11) -23.261 -DE/DX = -0.0013 ! ! D12 D(1,2,3,12) 92.156 -DE/DX = -0.0012 ! ! D13 D(13,2,3,4) 92.1672 -DE/DX = -0.0013 ! ! D14 D(13,2,3,11) -147.0936 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -31.6767 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -23.2711 -DE/DX = -0.0012 ! ! D17 D(14,2,3,11) 97.4681 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -147.115 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.1984 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -58.9269 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.7264 -DE/DX = 0.0005 ! ! D22 D(11,3,4,5) 59.7611 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -179.9673 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.314 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.4031 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.8685 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.4782 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00908959 RMS(Int)= 0.00637079 Iteration 2 RMS(Cart)= 0.00006280 RMS(Int)= 0.00637070 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637070 Iteration 1 RMS(Cart)= 0.00599058 RMS(Int)= 0.00419162 Iteration 2 RMS(Cart)= 0.00394618 RMS(Int)= 0.00463944 Iteration 3 RMS(Cart)= 0.00259861 RMS(Int)= 0.00533289 Iteration 4 RMS(Cart)= 0.00171086 RMS(Int)= 0.00590401 Iteration 5 RMS(Cart)= 0.00112623 RMS(Int)= 0.00631578 Iteration 6 RMS(Cart)= 0.00074131 RMS(Int)= 0.00659928 Iteration 7 RMS(Cart)= 0.00048792 RMS(Int)= 0.00679055 Iteration 8 RMS(Cart)= 0.00032113 RMS(Int)= 0.00691829 Iteration 9 RMS(Cart)= 0.00021135 RMS(Int)= 0.00700311 Iteration 10 RMS(Cart)= 0.00013910 RMS(Int)= 0.00705925 Iteration 11 RMS(Cart)= 0.00009154 RMS(Int)= 0.00709633 Iteration 12 RMS(Cart)= 0.00006025 RMS(Int)= 0.00712078 Iteration 13 RMS(Cart)= 0.00003965 RMS(Int)= 0.00713690 Iteration 14 RMS(Cart)= 0.00002609 RMS(Int)= 0.00714752 Iteration 15 RMS(Cart)= 0.00001717 RMS(Int)= 0.00715452 Iteration 16 RMS(Cart)= 0.00001130 RMS(Int)= 0.00715912 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00716215 Iteration 18 RMS(Cart)= 0.00000489 RMS(Int)= 0.00716415 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716546 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716633 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716690 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716763 -0.618409 0.558466 2 6 0 0.489200 0.323028 0.561850 3 6 0 1.773923 -0.322997 1.116652 4 6 0 2.603276 0.618425 1.992185 5 1 0 3.505949 0.128124 2.365187 6 1 0 2.915661 1.508802 1.438358 7 1 0 2.024490 0.955325 2.856514 8 1 0 -1.607229 -0.128121 0.157179 9 1 0 -0.527841 -1.508759 -0.048733 10 1 0 -0.948995 -0.955414 1.572393 11 1 0 1.498262 -1.178902 1.742919 12 1 0 2.368776 -0.734509 0.295300 13 1 0 0.679226 0.734468 -0.434346 14 1 0 0.222356 1.178939 1.191911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529923 0.000000 3 C 2.569506 1.541320 0.000000 4 C 3.822038 2.569520 1.529921 0.000000 5 H 4.653263 3.520055 2.182261 1.092860 0.000000 6 H 4.300435 2.839373 2.182326 1.094111 1.764574 7 H 3.907958 2.832384 2.173478 1.093417 1.766460 8 H 1.092860 2.182271 3.520050 4.653271 5.575442 9 H 1.094123 2.182345 2.839415 4.300483 4.977737 10 H 1.093413 2.173480 2.832302 3.907918 4.652859 11 H 2.573601 2.160769 1.095798 2.124517 2.475144 12 H 3.098917 2.173071 1.094446 2.182851 2.514306 13 H 2.182828 1.094440 2.173060 3.098949 4.024351 14 H 2.124537 1.095795 2.160748 2.573596 3.641809 6 7 8 9 10 6 H 0.000000 7 H 1.763998 0.000000 8 H 4.977697 4.652918 0.000000 9 H 4.814024 4.585474 1.764551 0.000000 10 H 4.585400 3.760519 1.766499 1.763976 0.000000 11 H 3.053772 2.464129 3.641811 2.724687 2.463350 12 H 2.576453 3.087700 4.024350 3.017981 3.561933 13 H 3.017989 3.562061 2.514326 2.576388 3.087686 14 H 2.724599 2.463452 2.475168 3.053803 2.464202 11 12 13 14 11 H 0.000000 12 H 1.746677 0.000000 13 H 3.012024 2.354751 0.000000 14 H 2.736961 3.012028 1.746711 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6793064 3.6618635 3.5356197 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4489779105 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.74D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003348 0.000266 -0.007727 Rot= 1.000000 -0.000026 -0.000002 0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505142176 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148211 -0.001756707 -0.005340650 2 6 -0.001386442 0.002565596 0.006104919 3 6 -0.003487096 -0.002573990 0.005192599 4 6 0.003094421 0.001747951 -0.004491512 5 1 0.000049377 0.000004088 -0.000008811 6 1 0.000226633 0.000262921 0.000261427 7 1 -0.000215767 -0.000287870 -0.000296870 8 1 -0.000029077 -0.000002275 -0.000036361 9 1 -0.000344667 -0.000257363 0.000017408 10 1 0.000361816 0.000289759 -0.000042824 11 1 -0.000899545 -0.001151934 -0.001469219 12 1 0.001340383 0.001200261 0.000854561 13 1 -0.001543652 -0.001195065 -0.000392637 14 1 0.001685405 0.001154626 -0.000352029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006104919 RMS 0.002038864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851487 RMS 0.001178055 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00259 0.01266 0.03764 0.03990 Eigenvalues --- 0.04516 0.04564 0.04661 0.05197 0.05451 Eigenvalues --- 0.07182 0.07267 0.08804 0.12271 0.12292 Eigenvalues --- 0.12626 0.13950 0.14295 0.15086 0.16681 Eigenvalues --- 0.19217 0.22527 0.27303 0.29202 0.30214 Eigenvalues --- 0.32366 0.33399 0.33649 0.33726 0.33898 Eigenvalues --- 0.34083 0.34251 0.34277 0.34877 0.35070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37795582D-04 EMin= 2.52796017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01594480 RMS(Int)= 0.00024725 Iteration 2 RMS(Cart)= 0.00023415 RMS(Int)= 0.00007319 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007319 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000274 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89114 0.00018 0.00000 0.00002 0.00002 2.89115 R2 2.06521 0.00004 0.00000 0.00006 0.00006 2.06527 R3 2.06759 0.00014 0.00000 -0.00028 -0.00028 2.06732 R4 2.06625 -0.00021 0.00000 0.00006 0.00006 2.06631 R5 2.91267 0.00044 0.00000 0.00290 0.00290 2.91557 R6 2.06819 -0.00036 0.00000 -0.00021 -0.00021 2.06798 R7 2.07075 0.00029 0.00000 -0.00002 -0.00002 2.07074 R8 2.89113 0.00018 0.00000 0.00013 0.00013 2.89126 R9 2.07076 0.00029 0.00000 -0.00039 -0.00039 2.07036 R10 2.06820 -0.00036 0.00000 -0.00039 -0.00039 2.06781 R11 2.06521 0.00004 0.00000 0.00000 0.00000 2.06521 R12 2.06757 0.00015 0.00000 0.00008 0.00008 2.06765 R13 2.06626 -0.00021 0.00000 -0.00010 -0.00010 2.06616 A1 1.94660 0.00002 0.00000 -0.00016 -0.00016 1.94644 A2 1.94536 0.00071 0.00000 -0.00031 -0.00031 1.94505 A3 1.93374 -0.00073 0.00000 0.00001 0.00001 1.93375 A4 1.87758 -0.00025 0.00000 0.00052 0.00052 1.87810 A5 1.88148 0.00024 0.00000 -0.00033 -0.00033 1.88115 A6 1.87600 0.00001 0.00000 0.00029 0.00029 1.87629 A7 1.98221 0.00033 0.00000 0.00124 0.00110 1.98330 A8 1.94570 -0.00307 0.00000 -0.02563 -0.02558 1.92011 A9 1.86498 0.00289 0.00000 0.02459 0.02460 1.88959 A10 1.91823 0.00107 0.00000 0.00212 0.00196 1.92019 A11 1.90011 -0.00109 0.00000 0.00037 0.00020 1.90031 A12 1.84628 -0.00008 0.00000 -0.00166 -0.00148 1.84480 A13 1.98223 0.00032 0.00000 0.00044 0.00030 1.98253 A14 1.90013 -0.00109 0.00000 0.00018 0.00002 1.90016 A15 1.91824 0.00107 0.00000 0.00248 0.00231 1.92055 A16 1.86496 0.00289 0.00000 0.02455 0.02457 1.88952 A17 1.94573 -0.00306 0.00000 -0.02578 -0.02574 1.91999 A18 1.84622 -0.00008 0.00000 -0.00072 -0.00054 1.84568 A19 1.94658 0.00002 0.00000 0.00016 0.00016 1.94675 A20 1.94535 0.00071 0.00000 -0.00040 -0.00040 1.94494 A21 1.93373 -0.00073 0.00000 0.00019 0.00019 1.93392 A22 1.87763 -0.00025 0.00000 -0.00016 -0.00016 1.87747 A23 1.88142 0.00024 0.00000 0.00051 0.00051 1.88192 A24 1.87604 0.00000 0.00000 -0.00029 -0.00029 1.87575 D1 -3.13930 0.00041 0.00000 0.00946 0.00946 -3.12984 D2 -0.96089 -0.00036 0.00000 -0.00736 -0.00726 -0.96816 D3 1.04849 -0.00038 0.00000 -0.00846 -0.00857 1.03992 D4 -1.04035 0.00060 0.00000 0.00981 0.00981 -1.03055 D5 1.13805 -0.00018 0.00000 -0.00702 -0.00691 1.13114 D6 -3.13575 -0.00020 0.00000 -0.00812 -0.00822 3.13922 D7 1.04789 0.00059 0.00000 0.00998 0.00998 1.05786 D8 -3.05689 -0.00019 0.00000 -0.00685 -0.00674 -3.06364 D9 -1.04751 -0.00021 0.00000 -0.00795 -0.00805 -1.05556 D10 -2.45045 -0.00485 0.00000 0.00000 0.00000 -2.45045 D11 -0.37508 -0.00176 0.00000 0.03135 0.03133 -0.34374 D12 1.63958 -0.00188 0.00000 0.03195 0.03197 1.67156 D13 1.63964 -0.00188 0.00000 0.03144 0.03146 1.67110 D14 -2.56818 0.00122 0.00000 0.06278 0.06279 -2.50539 D15 -0.55351 0.00110 0.00000 0.06339 0.06343 -0.49008 D16 -0.37507 -0.00176 0.00000 0.03204 0.03203 -0.34304 D17 1.70029 0.00134 0.00000 0.06339 0.06337 1.76366 D18 -2.56823 0.00122 0.00000 0.06400 0.06401 -2.50422 D19 -3.13925 0.00042 0.00000 0.00910 0.00909 -3.13015 D20 -1.04025 0.00060 0.00000 0.00873 0.00872 -1.03153 D21 1.04804 0.00059 0.00000 0.00823 0.00822 1.05625 D22 1.04852 -0.00038 0.00000 -0.00807 -0.00816 1.04035 D23 -3.13567 -0.00020 0.00000 -0.00844 -0.00853 3.13898 D24 -1.04738 -0.00021 0.00000 -0.00894 -0.00904 -1.05642 D25 -0.96079 -0.00036 0.00000 -0.00798 -0.00787 -0.96866 D26 1.13821 -0.00018 0.00000 -0.00835 -0.00824 1.12996 D27 -3.05669 -0.00019 0.00000 -0.00886 -0.00875 -3.06544 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.051948 0.001800 NO RMS Displacement 0.015929 0.001200 NO Predicted change in Energy=-2.240132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720204 -0.616887 0.562014 2 6 0 0.486842 0.323174 0.566273 3 6 0 1.772841 -0.323905 1.121152 4 6 0 2.602800 0.616741 1.997066 5 1 0 3.510035 0.128924 2.362177 6 1 0 2.907766 1.511360 1.445867 7 1 0 2.027352 0.946873 2.866156 8 1 0 -1.607601 -0.128147 0.152046 9 1 0 -0.528288 -1.511471 -0.037713 10 1 0 -0.959249 -0.946354 1.576866 11 1 0 1.498939 -1.198985 1.720761 12 1 0 2.384727 -0.707019 0.298851 13 1 0 0.665990 0.707276 -0.442649 14 1 0 0.238345 1.198419 1.176964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529932 0.000000 3 C 2.571721 1.542854 0.000000 4 C 3.824077 2.571115 1.529991 0.000000 5 H 4.657440 3.521748 2.182440 1.092862 0.000000 6 H 4.298000 2.836609 2.182131 1.094152 1.764506 7 H 3.911967 2.837540 2.173636 1.093364 1.766744 8 H 1.092893 2.182193 3.522056 4.656870 5.580410 9 H 1.093976 2.182019 2.836983 4.298060 4.975784 10 H 1.093443 2.173518 2.838915 3.912548 4.663416 11 H 2.570239 2.161979 1.095590 2.142828 2.493846 12 H 3.117367 2.175955 1.094239 2.164216 2.494481 13 H 2.164322 1.094327 2.175759 3.116350 4.036104 14 H 2.142968 1.095786 2.162236 2.569351 3.640400 6 7 8 9 10 6 H 0.000000 7 H 1.763801 0.000000 8 H 4.974988 4.662076 0.000000 9 H 4.810924 4.583362 1.764798 0.000000 10 H 4.583812 3.763824 1.766334 1.764071 0.000000 11 H 3.066975 2.489148 3.641175 2.701764 2.475322 12 H 2.551553 3.074757 4.036748 3.040736 3.587866 13 H 3.039507 3.585931 2.494156 2.552080 3.074791 14 H 2.701121 2.473296 2.493542 3.067029 2.488816 11 12 13 14 11 H 0.000000 12 H 1.745989 0.000000 13 H 3.001329 2.346084 0.000000 14 H 2.762672 3.001455 1.745637 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6832110 3.6568813 3.5307259 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4002626382 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002055 0.000902 0.004832 Rot= 1.000000 -0.000091 -0.000003 0.000203 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505367168 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650892 -0.000765035 -0.002435756 2 6 -0.000395595 0.001634788 0.002608504 3 6 -0.001695347 -0.001410253 0.002178628 4 6 0.001424880 0.000901850 -0.002298791 5 1 -0.000010626 -0.000020136 0.000041712 6 1 -0.000020225 -0.000041909 0.000016596 7 1 -0.000001218 -0.000027227 0.000037002 8 1 0.000002411 -0.000017465 -0.000018658 9 1 -0.000019151 -0.000038778 -0.000019971 10 1 0.000026151 -0.000027678 -0.000017687 11 1 -0.000005010 -0.000083972 -0.000032760 12 1 0.000017698 0.000028049 -0.000014566 13 1 -0.000029677 -0.000088043 -0.000016761 14 1 0.000054817 -0.000044192 -0.000027491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608504 RMS 0.000904332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462099 RMS 0.000526678 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.24D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 9.3113D-01 4.6415D-01 Trust test= 1.00D+00 RLast= 1.55D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00258 0.01262 0.03785 0.03989 Eigenvalues --- 0.04501 0.04564 0.04660 0.05197 0.05448 Eigenvalues --- 0.07184 0.07267 0.08780 0.12272 0.12289 Eigenvalues --- 0.12629 0.13969 0.14294 0.15066 0.16677 Eigenvalues --- 0.19190 0.22566 0.27305 0.29201 0.30207 Eigenvalues --- 0.32372 0.33400 0.33655 0.33724 0.33900 Eigenvalues --- 0.34084 0.34251 0.34277 0.34875 0.35070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.03918801D-07 EMin= 2.52747430D-03 Quartic linear search produced a step of 0.03113. Iteration 1 RMS(Cart)= 0.00076614 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89115 0.00001 0.00000 0.00002 0.00002 2.89118 R2 2.06527 -0.00000 0.00000 -0.00001 -0.00001 2.06526 R3 2.06732 0.00004 -0.00001 0.00011 0.00011 2.06742 R4 2.06631 -0.00001 0.00000 -0.00002 -0.00002 2.06629 R5 2.91557 0.00000 0.00009 0.00003 0.00012 2.91570 R6 2.06798 -0.00002 -0.00001 -0.00003 -0.00004 2.06794 R7 2.07074 -0.00006 -0.00000 -0.00023 -0.00023 2.07050 R8 2.89126 -0.00000 0.00000 -0.00008 -0.00008 2.89119 R9 2.07036 0.00005 -0.00001 0.00010 0.00009 2.07045 R10 2.06781 0.00001 -0.00001 0.00009 0.00008 2.06789 R11 2.06521 0.00001 0.00000 0.00004 0.00004 2.06525 R12 2.06765 -0.00005 0.00000 -0.00017 -0.00016 2.06748 R13 2.06616 0.00002 -0.00000 0.00010 0.00010 2.06625 A1 1.94644 0.00001 -0.00000 0.00016 0.00015 1.94659 A2 1.94505 0.00003 -0.00001 -0.00007 -0.00008 1.94497 A3 1.93375 -0.00000 0.00000 0.00017 0.00017 1.93392 A4 1.87810 -0.00003 0.00002 -0.00024 -0.00022 1.87788 A5 1.88115 0.00001 -0.00001 0.00023 0.00022 1.88137 A6 1.87629 -0.00002 0.00001 -0.00027 -0.00026 1.87603 A7 1.98330 -0.00004 0.00003 -0.00036 -0.00033 1.98297 A8 1.92011 -0.00099 -0.00080 -0.00009 -0.00089 1.91923 A9 1.88959 0.00102 0.00077 0.00000 0.00077 1.89036 A10 1.92019 0.00007 0.00006 -0.00018 -0.00012 1.92007 A11 1.90031 -0.00004 0.00001 0.00016 0.00017 1.90047 A12 1.84480 0.00001 -0.00005 0.00054 0.00050 1.84530 A13 1.98253 0.00007 0.00001 0.00037 0.00038 1.98290 A14 1.90016 -0.00004 0.00000 0.00030 0.00029 1.90045 A15 1.92055 0.00001 0.00007 -0.00057 -0.00051 1.92005 A16 1.88952 0.00099 0.00076 0.00005 0.00082 1.89034 A17 1.91999 -0.00100 -0.00080 0.00005 -0.00075 1.91923 A18 1.84568 -0.00001 -0.00002 -0.00022 -0.00023 1.84544 A19 1.94675 0.00000 0.00001 -0.00008 -0.00007 1.94667 A20 1.94494 -0.00000 -0.00001 -0.00000 -0.00001 1.94493 A21 1.93392 -0.00001 0.00001 0.00002 0.00003 1.93395 A22 1.87747 0.00002 -0.00000 0.00031 0.00030 1.87777 A23 1.88192 -0.00002 0.00002 -0.00045 -0.00044 1.88149 A24 1.87575 0.00002 -0.00001 0.00021 0.00020 1.87595 D1 -3.12984 0.00046 0.00029 -0.00114 -0.00085 -3.13069 D2 -0.96816 -0.00024 -0.00023 -0.00171 -0.00193 -0.97009 D3 1.03992 -0.00020 -0.00027 -0.00112 -0.00139 1.03853 D4 -1.03055 0.00045 0.00031 -0.00139 -0.00108 -1.03163 D5 1.13114 -0.00025 -0.00022 -0.00196 -0.00217 1.12897 D6 3.13922 -0.00020 -0.00026 -0.00137 -0.00162 3.13759 D7 1.05786 0.00043 0.00031 -0.00166 -0.00135 1.05652 D8 -3.06364 -0.00026 -0.00021 -0.00223 -0.00244 -3.06607 D9 -1.05556 -0.00022 -0.00025 -0.00164 -0.00189 -1.05744 D10 -2.45045 -0.00246 0.00000 0.00000 0.00000 -2.45045 D11 -0.34374 -0.00118 0.00098 0.00052 0.00150 -0.34225 D12 1.67156 -0.00121 0.00100 0.00011 0.00111 1.67266 D13 1.67110 -0.00119 0.00098 0.00053 0.00151 1.67260 D14 -2.50539 0.00009 0.00195 0.00105 0.00300 -2.50238 D15 -0.49008 0.00007 0.00197 0.00063 0.00261 -0.48748 D16 -0.34304 -0.00121 0.00100 -0.00011 0.00088 -0.34216 D17 1.76366 0.00007 0.00197 0.00041 0.00238 1.76604 D18 -2.50422 0.00004 0.00199 -0.00001 0.00199 -2.50224 D19 -3.13015 0.00045 0.00028 -0.00051 -0.00023 -3.13038 D20 -1.03153 0.00047 0.00027 -0.00017 0.00010 -1.03143 D21 1.05625 0.00048 0.00026 0.00010 0.00036 1.05661 D22 1.04035 -0.00025 -0.00025 -0.00116 -0.00142 1.03893 D23 3.13898 -0.00023 -0.00027 -0.00082 -0.00109 3.13789 D24 -1.05642 -0.00021 -0.00028 -0.00055 -0.00083 -1.05726 D25 -0.96866 -0.00026 -0.00025 -0.00096 -0.00120 -0.96986 D26 1.12996 -0.00023 -0.00026 -0.00062 -0.00087 1.12909 D27 -3.06544 -0.00022 -0.00027 -0.00034 -0.00061 -3.06605 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-3.930707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720215 -0.616793 0.562231 2 6 0 0.486673 0.323492 0.566188 3 6 0 1.772558 -0.323603 1.121498 4 6 0 2.602863 0.616769 1.997309 5 1 0 3.509755 0.128455 2.362674 6 1 0 2.908121 1.511161 1.446075 7 1 0 2.027640 0.946999 2.866574 8 1 0 -1.607974 -0.128242 0.152833 9 1 0 -0.528412 -1.511082 -0.038072 10 1 0 -0.958560 -0.947082 1.576969 11 1 0 1.498842 -1.199447 1.720161 12 1 0 2.384703 -0.705888 0.298949 13 1 0 0.665725 0.705842 -0.443395 14 1 0 0.238576 1.199419 1.175841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529945 0.000000 3 C 2.571509 1.542920 0.000000 4 C 3.824130 2.571454 1.529951 0.000000 5 H 4.657214 3.521992 2.182368 1.092884 0.000000 6 H 4.298162 2.836930 2.182020 1.094065 1.764650 7 H 3.912307 2.838153 2.173657 1.093415 1.766521 8 H 1.092888 2.182309 3.521998 4.657068 5.580362 9 H 1.094032 2.182015 2.837106 4.298303 4.975787 10 H 1.093431 2.173645 2.838166 3.912295 4.662613 11 H 2.569923 2.162287 1.095637 2.143434 2.493976 12 H 3.117334 2.175674 1.094281 2.163664 2.494160 13 H 2.163672 1.094308 2.175713 3.117286 4.036819 14 H 2.143460 1.095662 2.162325 2.569853 3.640900 6 7 8 9 10 6 H 0.000000 7 H 1.763900 0.000000 8 H 4.975463 4.662426 0.000000 9 H 4.811071 4.583942 1.764694 0.000000 10 H 4.583810 3.764042 1.766465 1.763939 0.000000 11 H 3.067342 2.490204 3.640921 2.701529 2.474473 12 H 2.550524 3.074447 4.036891 3.041078 3.587327 13 H 3.040884 3.587320 2.494171 2.550491 3.074464 14 H 2.701238 2.474478 2.493787 3.067356 2.490282 11 12 13 14 11 H 0.000000 12 H 1.745907 0.000000 13 H 3.000864 2.344982 0.000000 14 H 2.763894 3.000832 1.745852 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6832965 3.6566974 3.5305853 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3987655799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000086 0.000215 0.000176 Rot= 1.000000 0.000004 0.000006 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505367584 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632289 -0.000794399 -0.002406698 2 6 -0.000364794 0.001474563 0.002528245 3 6 -0.001601247 -0.001440254 0.002007433 4 6 0.001332395 0.000823321 -0.002141138 5 1 -0.000002674 -0.000004392 0.000005085 6 1 -0.000003623 -0.000008716 0.000002051 7 1 0.000001068 -0.000004576 0.000007289 8 1 -0.000000512 -0.000003935 -0.000003926 9 1 -0.000001768 -0.000007007 -0.000004349 10 1 0.000004168 -0.000003786 -0.000003291 11 1 0.000002539 -0.000007983 0.000001687 12 1 -0.000000815 -0.000004519 -0.000002539 13 1 0.000001420 -0.000010318 0.000007371 14 1 0.000001554 -0.000007999 0.000002780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528245 RMS 0.000862291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385158 RMS 0.000509671 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 62 out of 101 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= -4.16D-07 DEPred=-3.93D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.31D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00252 0.00259 0.01270 0.03786 0.03987 Eigenvalues --- 0.04351 0.04564 0.04655 0.05129 0.05414 Eigenvalues --- 0.07194 0.07266 0.08838 0.12273 0.12290 Eigenvalues --- 0.12601 0.13960 0.14298 0.15094 0.16648 Eigenvalues --- 0.19180 0.22572 0.27306 0.29183 0.30197 Eigenvalues --- 0.32380 0.33390 0.33467 0.33660 0.33844 Eigenvalues --- 0.34066 0.34246 0.34283 0.34875 0.35074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.06251207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02907 -0.02907 Iteration 1 RMS(Cart)= 0.00004800 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89118 0.00000 0.00000 0.00001 0.00001 2.89119 R2 2.06526 -0.00000 -0.00000 -0.00000 -0.00000 2.06526 R3 2.06742 0.00001 0.00000 0.00003 0.00003 2.06745 R4 2.06629 -0.00000 -0.00000 -0.00001 -0.00001 2.06627 R5 2.91570 -0.00000 0.00000 0.00000 0.00001 2.91570 R6 2.06794 -0.00001 -0.00000 -0.00003 -0.00003 2.06791 R7 2.07050 -0.00001 -0.00001 -0.00002 -0.00002 2.07048 R8 2.89119 -0.00000 -0.00000 -0.00000 -0.00000 2.89118 R9 2.07045 0.00001 0.00000 0.00002 0.00002 2.07048 R10 2.06789 0.00000 0.00000 0.00001 0.00001 2.06790 R11 2.06525 0.00000 0.00000 0.00000 0.00000 2.06526 R12 2.06748 -0.00001 -0.00000 -0.00003 -0.00003 2.06745 R13 2.06625 0.00000 0.00000 0.00001 0.00002 2.06627 A1 1.94659 0.00001 0.00000 0.00004 0.00005 1.94664 A2 1.94497 0.00000 -0.00000 -0.00001 -0.00002 1.94495 A3 1.93392 -0.00000 0.00001 0.00000 0.00001 1.93393 A4 1.87788 -0.00000 -0.00001 -0.00004 -0.00005 1.87782 A5 1.88137 0.00000 0.00001 0.00005 0.00005 1.88143 A6 1.87603 -0.00000 -0.00001 -0.00004 -0.00005 1.87598 A7 1.98297 -0.00000 -0.00001 -0.00003 -0.00004 1.98293 A8 1.91923 -0.00094 -0.00003 0.00001 -0.00001 1.91921 A9 1.89036 0.00096 0.00002 -0.00001 0.00001 1.89036 A10 1.92007 0.00004 -0.00000 -0.00003 -0.00003 1.92004 A11 1.90047 -0.00002 0.00000 -0.00001 -0.00001 1.90047 A12 1.84530 -0.00001 0.00001 0.00008 0.00009 1.84539 A13 1.98290 0.00000 0.00001 0.00002 0.00003 1.98293 A14 1.90045 -0.00002 0.00001 0.00002 0.00003 1.90048 A15 1.92005 0.00004 -0.00001 -0.00000 -0.00002 1.92003 A16 1.89034 0.00096 0.00002 -0.00003 -0.00001 1.89033 A17 1.91923 -0.00094 -0.00002 0.00003 0.00001 1.91924 A18 1.84544 -0.00001 -0.00001 -0.00004 -0.00005 1.84539 A19 1.94667 -0.00000 -0.00000 -0.00002 -0.00003 1.94665 A20 1.94493 -0.00000 -0.00000 0.00002 0.00002 1.94495 A21 1.93395 0.00000 0.00000 -0.00001 -0.00001 1.93394 A22 1.87777 0.00000 0.00001 0.00005 0.00005 1.87783 A23 1.88149 -0.00000 -0.00001 -0.00006 -0.00008 1.88141 A24 1.87595 0.00000 0.00001 0.00004 0.00004 1.87599 D1 -3.13069 0.00045 -0.00002 0.00004 0.00002 -3.13067 D2 -0.97009 -0.00023 -0.00006 -0.00001 -0.00006 -0.97015 D3 1.03853 -0.00021 -0.00004 0.00009 0.00005 1.03858 D4 -1.03163 0.00044 -0.00003 0.00001 -0.00002 -1.03165 D5 1.12897 -0.00023 -0.00006 -0.00004 -0.00011 1.12886 D6 3.13759 -0.00021 -0.00005 0.00005 0.00001 3.13760 D7 1.05652 0.00044 -0.00004 -0.00005 -0.00009 1.05643 D8 -3.06607 -0.00024 -0.00007 -0.00010 -0.00017 -3.06624 D9 -1.05744 -0.00021 -0.00005 -0.00000 -0.00006 -1.05750 D10 -2.45045 -0.00239 0.00000 0.00000 -0.00000 -2.45045 D11 -0.34225 -0.00118 0.00004 -0.00001 0.00003 -0.34221 D12 1.67266 -0.00118 0.00003 -0.00005 -0.00002 1.67264 D13 1.67260 -0.00118 0.00004 0.00003 0.00007 1.67267 D14 -2.50238 0.00003 0.00009 0.00002 0.00010 -2.50228 D15 -0.48748 0.00003 0.00008 -0.00003 0.00005 -0.48742 D16 -0.34216 -0.00118 0.00003 -0.00005 -0.00002 -0.34218 D17 1.76604 0.00003 0.00007 -0.00006 0.00001 1.76605 D18 -2.50224 0.00003 0.00006 -0.00010 -0.00004 -2.50228 D19 -3.13038 0.00044 -0.00001 -0.00007 -0.00008 -3.13046 D20 -1.03143 0.00044 0.00000 -0.00002 -0.00001 -1.03144 D21 1.05661 0.00045 0.00001 0.00003 0.00004 1.05665 D22 1.03893 -0.00022 -0.00004 -0.00009 -0.00013 1.03880 D23 3.13789 -0.00021 -0.00003 -0.00004 -0.00007 3.13782 D24 -1.05726 -0.00021 -0.00002 0.00001 -0.00001 -1.05727 D25 -0.96986 -0.00023 -0.00003 -0.00004 -0.00007 -0.96994 D26 1.12909 -0.00023 -0.00003 0.00002 -0.00001 1.12908 D27 -3.06605 -0.00023 -0.00002 0.00007 0.00005 -3.06601 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.648339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5299 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5429 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.53 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5316 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4383 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8056 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5944 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7948 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4886 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6161 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.9635 -DE/DX = -0.0009 ! ! A9 A(1,2,14) 108.3094 -DE/DX = 0.001 ! ! A10 A(3,2,13) 110.012 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8892 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7278 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.612 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8876 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.0105 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3084 -DE/DX = 0.001 ! ! A17 A(4,3,12) 109.964 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.7362 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5361 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4363 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.807 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5884 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.8012 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4839 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.3752 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.5821 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.5037 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -59.108 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.6851 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 179.7709 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.534 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.6729 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.5871 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -140.4002 -DE/DX = -0.0024 ! ! D11 D(1,2,3,11) -19.6093 -DE/DX = -0.0012 ! ! D12 D(1,2,3,12) 95.8365 -DE/DX = -0.0012 ! ! D13 D(13,2,3,4) 95.8331 -DE/DX = -0.0012 ! ! D14 D(13,2,3,11) -143.3761 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -27.9303 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -19.6043 -DE/DX = -0.0012 ! ! D17 D(14,2,3,11) 101.1865 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -143.3677 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.3577 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -59.0964 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.5394 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 59.5265 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) 179.7878 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.5765 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.5691 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.6922 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.672 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00911267 RMS(Int)= 0.00637044 Iteration 2 RMS(Cart)= 0.00006223 RMS(Int)= 0.00637035 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637035 Iteration 1 RMS(Cart)= 0.00600567 RMS(Int)= 0.00419085 Iteration 2 RMS(Cart)= 0.00395589 RMS(Int)= 0.00463863 Iteration 3 RMS(Cart)= 0.00260479 RMS(Int)= 0.00533191 Iteration 4 RMS(Cart)= 0.00171476 RMS(Int)= 0.00590282 Iteration 5 RMS(Cart)= 0.00112868 RMS(Int)= 0.00631437 Iteration 6 RMS(Cart)= 0.00074284 RMS(Int)= 0.00659768 Iteration 7 RMS(Cart)= 0.00048887 RMS(Int)= 0.00678880 Iteration 8 RMS(Cart)= 0.00032172 RMS(Int)= 0.00691642 Iteration 9 RMS(Cart)= 0.00021171 RMS(Int)= 0.00700115 Iteration 10 RMS(Cart)= 0.00013932 RMS(Int)= 0.00705722 Iteration 11 RMS(Cart)= 0.00009168 RMS(Int)= 0.00709425 Iteration 12 RMS(Cart)= 0.00006033 RMS(Int)= 0.00711868 Iteration 13 RMS(Cart)= 0.00003970 RMS(Int)= 0.00713477 Iteration 14 RMS(Cart)= 0.00002612 RMS(Int)= 0.00714537 Iteration 15 RMS(Cart)= 0.00001719 RMS(Int)= 0.00715235 Iteration 16 RMS(Cart)= 0.00001131 RMS(Int)= 0.00715695 Iteration 17 RMS(Cart)= 0.00000744 RMS(Int)= 0.00715997 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00716196 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716327 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716414 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716470 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716654 -0.611271 0.578073 2 6 0 0.496449 0.320306 0.539737 3 6 0 1.785060 -0.320318 1.096242 4 6 0 2.588912 0.611280 2.005561 5 1 0 3.492595 0.124321 2.380579 6 1 0 2.897156 1.518145 1.476804 7 1 0 1.993225 0.920638 2.868758 8 1 0 -1.609280 -0.124236 0.177541 9 1 0 -0.543190 -1.518065 -0.008983 10 1 0 -0.936453 -0.920762 1.603530 11 1 0 1.515597 -1.196059 1.697004 12 1 0 2.397804 -0.701471 0.273607 13 1 0 0.675152 0.701396 -0.470366 14 1 0 0.243923 1.196095 1.147748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530007 0.000000 3 C 2.571327 1.542924 0.000000 4 C 3.802515 2.571325 1.530005 0.000000 5 H 4.637661 3.521931 2.182407 1.092890 0.000000 6 H 4.289726 2.841884 2.182093 1.094076 1.764682 7 H 3.864896 2.832856 2.173733 1.093459 1.766507 8 H 1.092891 2.182406 3.521931 4.637613 5.562758 9 H 1.094074 2.182098 2.841983 4.289821 4.969407 10 H 1.093462 2.173732 2.832756 3.864840 4.616543 11 H 2.564552 2.162705 1.095649 2.124544 2.473702 12 H 3.130603 2.174857 1.094286 2.181628 2.513927 13 H 2.181614 1.094291 2.174869 3.130626 4.049554 14 H 2.124572 1.095652 2.162698 2.564532 3.636267 6 7 8 9 10 6 H 0.000000 7 H 1.763985 0.000000 8 H 4.969251 4.616541 0.000000 9 H 4.823081 4.545554 1.764680 0.000000 10 H 4.545425 3.684368 1.766520 1.763980 0.000000 11 H 3.053539 2.466078 3.636265 2.693081 2.469226 12 H 2.573661 3.087025 4.049586 3.065310 3.596394 13 H 3.065265 3.596545 2.513976 2.573565 3.087023 14 H 2.692887 2.469374 2.473648 3.053561 2.466192 11 12 13 14 11 H 0.000000 12 H 1.746128 0.000000 13 H 3.000696 2.342875 0.000000 14 H 2.764278 3.000680 1.746133 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2407136 3.6718765 3.5637602 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4610590598 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.20D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003297 0.000417 -0.007667 Rot= 1.000000 -0.000030 -0.000002 0.000066 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504719210 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029854 -0.001848934 -0.005125781 2 6 -0.001227528 0.002706379 0.005901164 3 6 -0.003452188 -0.002704590 0.004942030 4 6 0.003024912 0.001850823 -0.004268723 5 1 0.000042343 0.000000871 0.000000785 6 1 0.000213789 0.000250906 0.000269136 7 1 -0.000207674 -0.000282320 -0.000298303 8 1 -0.000030012 -0.000001658 -0.000029343 9 1 -0.000341954 -0.000251495 0.000028881 10 1 0.000359346 0.000281093 -0.000053425 11 1 -0.000865894 -0.001144015 -0.001518874 12 1 0.001311499 0.001212852 0.000898680 13 1 -0.001554614 -0.001214210 -0.000336431 14 1 0.001698121 0.001144300 -0.000409796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005901164 RMS 0.001990331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004673959 RMS 0.001144738 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00259 0.01271 0.03764 0.03989 Eigenvalues --- 0.04365 0.04564 0.04656 0.05127 0.05417 Eigenvalues --- 0.07193 0.07266 0.08839 0.12273 0.12294 Eigenvalues --- 0.12601 0.13939 0.14299 0.15096 0.16657 Eigenvalues --- 0.19212 0.22533 0.27304 0.29186 0.30201 Eigenvalues --- 0.32380 0.33389 0.33466 0.33658 0.33845 Eigenvalues --- 0.34066 0.34245 0.34282 0.34877 0.35073 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38250928D-04 EMin= 2.52338942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01575384 RMS(Int)= 0.00024587 Iteration 2 RMS(Cart)= 0.00023370 RMS(Int)= 0.00007289 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007289 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000271 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 0.00017 0.00000 0.00026 0.00026 2.89156 R2 2.06526 0.00003 0.00000 0.00001 0.00001 2.06528 R3 2.06750 0.00014 0.00000 0.00024 0.00024 2.06774 R4 2.06634 -0.00020 0.00000 -0.00011 -0.00011 2.06624 R5 2.91570 0.00040 0.00000 0.00284 0.00284 2.91854 R6 2.06791 -0.00037 0.00000 -0.00081 -0.00081 2.06710 R7 2.07048 0.00030 0.00000 -0.00040 -0.00040 2.07008 R8 2.89129 0.00017 0.00000 0.00008 0.00008 2.89137 R9 2.07048 0.00029 0.00000 0.00003 0.00003 2.07050 R10 2.06790 -0.00036 0.00000 -0.00024 -0.00024 2.06766 R11 2.06526 0.00003 0.00000 0.00008 0.00008 2.06534 R12 2.06750 0.00014 0.00000 -0.00049 -0.00049 2.06701 R13 2.06634 -0.00020 0.00000 0.00020 0.00020 2.06654 A1 1.94665 0.00002 0.00000 0.00068 0.00068 1.94733 A2 1.94496 0.00070 0.00000 -0.00058 -0.00058 1.94438 A3 1.93393 -0.00072 0.00000 0.00020 0.00020 1.93413 A4 1.87780 -0.00024 0.00000 -0.00037 -0.00037 1.87742 A5 1.88142 0.00024 0.00000 0.00057 0.00057 1.88199 A6 1.87600 0.00001 0.00000 -0.00052 -0.00052 1.87548 A7 1.98269 0.00031 0.00000 0.00034 0.00019 1.98288 A8 1.94405 -0.00299 0.00000 -0.02562 -0.02558 1.91847 A9 1.86507 0.00283 0.00000 0.02447 0.02449 1.88956 A10 1.91893 0.00107 0.00000 0.00181 0.00164 1.92056 A11 1.90098 -0.00109 0.00000 0.00012 -0.00004 1.90095 A12 1.84576 -0.00007 0.00000 0.00010 0.00027 1.84603 A13 1.98269 0.00031 0.00000 0.00092 0.00078 1.98347 A14 1.90100 -0.00109 0.00000 0.00075 0.00058 1.90158 A15 1.91891 0.00107 0.00000 0.00224 0.00208 1.92100 A16 1.86504 0.00283 0.00000 0.02428 0.02428 1.88932 A17 1.94408 -0.00299 0.00000 -0.02551 -0.02546 1.91862 A18 1.84576 -0.00007 0.00000 -0.00165 -0.00147 1.84428 A19 1.94665 0.00002 0.00000 -0.00031 -0.00031 1.94634 A20 1.94495 0.00070 0.00000 -0.00014 -0.00014 1.94481 A21 1.93394 -0.00072 0.00000 0.00002 0.00002 1.93396 A22 1.87780 -0.00024 0.00000 0.00088 0.00088 1.87868 A23 1.88140 0.00024 0.00000 -0.00096 -0.00096 1.88044 A24 1.87601 0.00001 0.00000 0.00055 0.00055 1.87655 D1 3.14086 0.00038 0.00000 0.00922 0.00920 -3.13312 D2 -0.96393 -0.00035 0.00000 -0.00870 -0.00859 -0.97252 D3 1.04402 -0.00037 0.00000 -0.00780 -0.00790 1.03613 D4 -1.04333 0.00057 0.00000 0.00881 0.00880 -1.03454 D5 1.13506 -0.00017 0.00000 -0.00911 -0.00900 1.12606 D6 -3.14017 -0.00018 0.00000 -0.00821 -0.00830 3.13471 D7 1.04478 0.00056 0.00000 0.00790 0.00789 1.05267 D8 -3.06001 -0.00018 0.00000 -0.01001 -0.00991 -3.06992 D9 -1.05205 -0.00019 0.00000 -0.00912 -0.00921 -1.06127 D10 -2.38761 -0.00467 0.00000 0.00000 0.00000 -2.38761 D11 -0.31126 -0.00167 0.00000 0.03173 0.03172 -0.27953 D12 1.70371 -0.00178 0.00000 0.03142 0.03144 1.73515 D13 1.70374 -0.00178 0.00000 0.03235 0.03237 1.73611 D14 -2.50309 0.00123 0.00000 0.06408 0.06409 -2.43899 D15 -0.48812 0.00111 0.00000 0.06377 0.06381 -0.42431 D16 -0.31123 -0.00167 0.00000 0.03117 0.03116 -0.28007 D17 1.76513 0.00134 0.00000 0.06290 0.06288 1.82801 D18 -2.50308 0.00122 0.00000 0.06259 0.06260 -2.44049 D19 3.14107 0.00038 0.00000 0.00733 0.00733 -3.13479 D20 -1.04312 0.00057 0.00000 0.00814 0.00813 -1.03499 D21 1.04500 0.00056 0.00000 0.00874 0.00874 1.05374 D22 1.04424 -0.00037 0.00000 -0.01070 -0.01080 1.03345 D23 -3.13995 -0.00018 0.00000 -0.00989 -0.00999 3.13324 D24 -1.05182 -0.00019 0.00000 -0.00929 -0.00939 -1.06121 D25 -0.96372 -0.00035 0.00000 -0.00946 -0.00936 -0.97308 D26 1.13528 -0.00017 0.00000 -0.00866 -0.00856 1.12672 D27 -3.05978 -0.00018 0.00000 -0.00805 -0.00795 -3.06773 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.052517 0.001800 NO RMS Displacement 0.015738 0.001200 NO Predicted change in Energy=-2.242939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719952 -0.609312 0.581796 2 6 0 0.493903 0.321522 0.543672 3 6 0 1.783455 -0.320462 1.100594 4 6 0 2.588641 0.609769 2.010203 5 1 0 3.495611 0.123799 2.378630 6 1 0 2.890611 1.520034 1.484216 7 1 0 1.996516 0.912312 2.878389 8 1 0 -1.610475 -0.125365 0.172908 9 1 0 -0.543164 -1.520049 0.001639 10 1 0 -0.945022 -0.912566 1.607913 11 1 0 1.516558 -1.214890 1.674390 12 1 0 2.412383 -0.673867 0.277950 13 1 0 0.661617 0.673605 -0.478310 14 1 0 0.259612 1.215470 1.131845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530147 0.000000 3 C 2.572865 1.544425 0.000000 4 C 3.804378 2.573272 1.530046 0.000000 5 H 4.640801 3.523693 2.182251 1.092932 0.000000 6 H 4.287732 2.839941 2.181831 1.093815 1.765071 7 H 3.868963 2.838623 2.173863 1.093568 1.766011 8 H 1.092898 2.183021 3.523837 4.642053 5.567711 9 H 1.094203 2.181901 2.838991 4.287034 4.966289 10 H 1.093406 2.173957 2.837701 3.868606 4.624638 11 H 2.561730 2.164465 1.095663 2.142782 2.490922 12 H 3.147699 2.177607 1.094161 2.163213 2.494496 13 H 2.162969 1.093863 2.177068 3.148046 4.061516 14 H 2.142879 1.095437 2.163830 2.561789 3.635644 6 7 8 9 10 6 H 0.000000 7 H 1.764214 0.000000 8 H 4.968566 4.626747 0.000000 9 H 4.819850 4.543351 1.764549 0.000000 10 H 4.543669 3.687402 1.766849 1.763701 0.000000 11 H 3.066594 2.490976 3.635911 2.670893 2.480966 12 H 2.548918 3.074279 4.061437 3.086685 3.619108 13 H 3.088100 3.620271 2.494963 2.548327 3.074013 14 H 2.671906 2.481765 2.492915 3.066738 2.491249 11 12 13 14 11 H 0.000000 12 H 1.745065 0.000000 13 H 2.988554 2.335121 0.000000 14 H 2.789430 2.988838 1.745802 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2434872 3.6671128 3.5590344 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4135673913 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.06D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002253 0.001707 0.004731 Rot= 1.000000 -0.000110 -0.000027 0.000216 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504949303 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653063 -0.001016233 -0.002442715 2 6 -0.000342102 0.001277186 0.002658155 3 6 -0.001565083 -0.001624993 0.001974808 4 6 0.001207516 0.000670703 -0.001830101 5 1 0.000040394 0.000038333 -0.000054271 6 1 0.000045722 0.000086979 -0.000019471 7 1 -0.000002587 0.000043376 -0.000085296 8 1 0.000001785 0.000059998 0.000057312 9 1 0.000000578 0.000091216 0.000048128 10 1 -0.000040428 0.000039269 0.000036484 11 1 -0.000059464 0.000034080 -0.000109470 12 1 0.000042278 0.000129984 -0.000006339 13 1 -0.000045352 0.000041495 -0.000145987 14 1 0.000063679 0.000128605 -0.000081238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658155 RMS 0.000853874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282275 RMS 0.000489583 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-04 DEPred=-2.24D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 9.3113D-01 4.6474D-01 Trust test= 1.03D+00 RLast= 1.55D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00259 0.01242 0.03786 0.03986 Eigenvalues --- 0.04358 0.04564 0.04654 0.05131 0.05417 Eigenvalues --- 0.07194 0.07268 0.08761 0.12273 0.12289 Eigenvalues --- 0.12600 0.13959 0.14295 0.15081 0.16643 Eigenvalues --- 0.19183 0.22570 0.27307 0.29183 0.30212 Eigenvalues --- 0.32408 0.33389 0.33475 0.33663 0.33843 Eigenvalues --- 0.34067 0.34248 0.34283 0.34875 0.35075 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12224337D-06 EMin= 2.52256839D-03 Quartic linear search produced a step of 0.05512. Iteration 1 RMS(Cart)= 0.00110726 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89156 -0.00004 0.00001 -0.00021 -0.00020 2.89136 R2 2.06528 0.00000 0.00000 0.00003 0.00003 2.06530 R3 2.06774 -0.00010 0.00001 -0.00037 -0.00035 2.06739 R4 2.06624 0.00003 -0.00001 0.00013 0.00013 2.06637 R5 2.91854 -0.00003 0.00016 -0.00018 -0.00003 2.91851 R6 2.06710 0.00014 -0.00004 0.00053 0.00049 2.06759 R7 2.07008 0.00005 -0.00002 0.00015 0.00013 2.07021 R8 2.89137 0.00001 0.00000 -0.00004 -0.00003 2.89134 R9 2.07050 -0.00007 0.00000 -0.00032 -0.00032 2.07019 R10 2.06766 -0.00001 -0.00001 0.00003 0.00002 2.06769 R11 2.06534 -0.00000 0.00000 -0.00003 -0.00003 2.06531 R12 2.06701 0.00009 -0.00003 0.00032 0.00029 2.06730 R13 2.06654 -0.00005 0.00001 -0.00015 -0.00014 2.06641 A1 1.94733 -0.00006 0.00004 -0.00059 -0.00055 1.94678 A2 1.94438 0.00000 -0.00003 -0.00004 -0.00007 1.94431 A3 1.93413 0.00000 0.00001 0.00022 0.00023 1.93436 A4 1.87742 0.00005 -0.00002 0.00059 0.00057 1.87799 A5 1.88199 -0.00001 0.00003 -0.00064 -0.00061 1.88138 A6 1.87548 0.00003 -0.00003 0.00049 0.00046 1.87594 A7 1.98288 0.00002 0.00001 0.00033 0.00034 1.98322 A8 1.91847 -0.00094 -0.00141 0.00007 -0.00134 1.91713 A9 1.88956 0.00096 0.00135 0.00013 0.00148 1.89104 A10 1.92056 0.00007 0.00009 -0.00026 -0.00018 1.92039 A11 1.90095 -0.00004 -0.00000 0.00061 0.00060 1.90155 A12 1.84603 -0.00005 0.00002 -0.00097 -0.00094 1.84509 A13 1.98347 0.00001 0.00004 -0.00021 -0.00018 1.98329 A14 1.90158 -0.00009 0.00003 -0.00003 -0.00001 1.90157 A15 1.92100 0.00005 0.00011 -0.00064 -0.00053 1.92046 A16 1.88932 0.00097 0.00134 0.00029 0.00163 1.89095 A17 1.91862 -0.00094 -0.00140 -0.00005 -0.00145 1.91717 A18 1.84428 0.00002 -0.00008 0.00072 0.00065 1.84493 A19 1.94634 0.00003 -0.00002 0.00038 0.00036 1.94670 A20 1.94481 0.00003 -0.00001 -0.00042 -0.00043 1.94439 A21 1.93396 -0.00001 0.00000 0.00034 0.00034 1.93430 A22 1.87868 -0.00005 0.00005 -0.00059 -0.00054 1.87813 A23 1.88044 0.00004 -0.00005 0.00081 0.00075 1.88120 A24 1.87655 -0.00003 0.00003 -0.00053 -0.00050 1.87605 D1 -3.13312 0.00039 0.00051 -0.00146 -0.00096 -3.13408 D2 -0.97252 -0.00022 -0.00047 -0.00151 -0.00197 -0.97450 D3 1.03613 -0.00025 -0.00044 -0.00255 -0.00299 1.03314 D4 -1.03454 0.00041 0.00048 -0.00114 -0.00066 -1.03519 D5 1.12606 -0.00020 -0.00050 -0.00118 -0.00167 1.12439 D6 3.13471 -0.00023 -0.00046 -0.00223 -0.00269 3.13202 D7 1.05267 0.00044 0.00043 -0.00041 0.00003 1.05270 D8 -3.06992 -0.00017 -0.00055 -0.00045 -0.00099 -3.07091 D9 -1.06127 -0.00019 -0.00051 -0.00149 -0.00201 -1.06328 D10 -2.38761 -0.00228 0.00000 0.00000 0.00000 -2.38761 D11 -0.27953 -0.00109 0.00175 0.00022 0.00196 -0.27757 D12 1.73515 -0.00109 0.00173 0.00071 0.00245 1.73760 D13 1.73611 -0.00112 0.00178 -0.00013 0.00165 1.73776 D14 -2.43899 0.00007 0.00353 0.00008 0.00362 -2.43538 D15 -0.42431 0.00008 0.00352 0.00058 0.00410 -0.42021 D16 -0.28007 -0.00108 0.00172 0.00082 0.00254 -0.27753 D17 1.82801 0.00011 0.00347 0.00104 0.00450 1.83251 D18 -2.44049 0.00011 0.00345 0.00153 0.00498 -2.43550 D19 -3.13479 0.00044 0.00040 0.00021 0.00061 -3.13418 D20 -1.03499 0.00042 0.00045 -0.00057 -0.00013 -1.03512 D21 1.05374 0.00038 0.00048 -0.00129 -0.00081 1.05293 D22 1.03345 -0.00015 -0.00060 0.00017 -0.00043 1.03302 D23 3.13324 -0.00018 -0.00055 -0.00061 -0.00117 3.13208 D24 -1.06121 -0.00021 -0.00052 -0.00133 -0.00185 -1.06306 D25 -0.97308 -0.00021 -0.00052 -0.00083 -0.00134 -0.97441 D26 1.12672 -0.00024 -0.00047 -0.00161 -0.00207 1.12465 D27 -3.06773 -0.00027 -0.00044 -0.00233 -0.00276 -3.07049 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-1.172944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720084 -0.609447 0.582037 2 6 0 0.493923 0.321029 0.544200 3 6 0 1.783495 -0.320911 1.101087 4 6 0 2.588421 0.609491 2.010724 5 1 0 3.495856 0.124256 2.378928 6 1 0 2.890185 1.519723 1.484240 7 1 0 1.996215 0.912774 2.878505 8 1 0 -1.610356 -0.124387 0.173884 9 1 0 -0.543657 -1.519663 0.001307 10 1 0 -0.945578 -0.912925 1.608068 11 1 0 1.516845 -1.216384 1.673045 12 1 0 2.413209 -0.671802 0.277953 13 1 0 0.661358 0.671702 -0.478590 14 1 0 0.260463 1.216544 1.130445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530042 0.000000 3 C 2.573047 1.544411 0.000000 4 C 3.804360 2.573096 1.530030 0.000000 5 H 4.641258 3.523712 2.182482 1.092916 0.000000 6 H 4.287350 2.839474 2.181628 1.093969 1.764832 7 H 3.869005 2.838313 2.174038 1.093496 1.766425 8 H 1.092912 2.182549 3.523713 4.641366 5.567534 9 H 1.094015 2.181617 2.839394 4.287302 4.967214 10 H 1.093474 2.174079 2.838195 3.868983 4.625614 11 H 2.561742 2.164325 1.095496 2.143857 2.492403 12 H 3.148631 2.177213 1.094173 2.162152 2.493978 13 H 2.162094 1.094123 2.177120 3.148670 4.061955 14 H 2.143937 1.095507 2.164314 2.561795 3.635872 6 7 8 9 10 6 H 0.000000 7 H 1.763957 0.000000 8 H 4.967393 4.625800 0.000000 9 H 4.819567 4.543783 1.764773 0.000000 10 H 4.543807 3.687999 1.766523 1.763903 0.000000 11 H 3.067245 2.493240 3.635839 2.670647 2.481902 12 H 2.546648 3.073700 4.061965 3.088439 3.620607 13 H 3.088610 3.620779 2.494025 2.546456 3.073666 14 H 2.670679 2.482101 2.492602 3.067310 2.493450 11 12 13 14 11 H 0.000000 12 H 1.745371 0.000000 13 H 2.987685 2.333740 0.000000 14 H 2.791425 2.987793 1.745441 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2443589 3.6670495 3.5590060 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4136893985 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.05D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000004 -0.000367 0.000414 Rot= 1.000000 0.000008 0.000021 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504950516 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544854 -0.000809193 -0.002183682 2 6 -0.000280090 0.001407369 0.002289626 3 6 -0.001450140 -0.001430480 0.001757204 4 6 0.001195901 0.000774385 -0.001855094 5 1 0.000004568 0.000001929 -0.000006828 6 1 0.000004880 0.000010210 -0.000002878 7 1 0.000003029 0.000003108 -0.000008897 8 1 -0.000001069 0.000007291 0.000006852 9 1 -0.000001081 0.000009591 0.000007566 10 1 -0.000004850 0.000004124 0.000006166 11 1 -0.000005340 0.000002016 0.000001852 12 1 -0.000007749 0.000009672 0.000007414 13 1 -0.000003843 0.000012554 -0.000013311 14 1 0.000000930 -0.000002576 -0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289626 RMS 0.000782716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144024 RMS 0.000458106 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 63 out of 101 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= -1.21D-06 DEPred=-1.17D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 9.3113D-01 3.7625D-02 Trust test= 1.03D+00 RLast= 1.25D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00258 0.01263 0.03774 0.03985 Eigenvalues --- 0.04268 0.04564 0.04649 0.05089 0.05399 Eigenvalues --- 0.07180 0.07270 0.08745 0.12273 0.12282 Eigenvalues --- 0.12593 0.13959 0.14266 0.15074 0.16642 Eigenvalues --- 0.19179 0.22562 0.27324 0.29162 0.30237 Eigenvalues --- 0.32401 0.33287 0.33414 0.33662 0.33831 Eigenvalues --- 0.34066 0.34249 0.34273 0.34878 0.34975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.00802928D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99440 0.00560 Iteration 1 RMS(Cart)= 0.00008032 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89136 -0.00000 0.00000 -0.00000 -0.00000 2.89136 R2 2.06530 0.00000 -0.00000 0.00001 0.00000 2.06531 R3 2.06739 -0.00001 0.00000 -0.00004 -0.00004 2.06735 R4 2.06637 0.00001 -0.00000 0.00002 0.00002 2.06638 R5 2.91851 0.00001 0.00000 0.00003 0.00003 2.91854 R6 2.06759 0.00002 -0.00000 0.00005 0.00005 2.06764 R7 2.07021 -0.00001 -0.00000 -0.00001 -0.00001 2.07020 R8 2.89134 0.00000 0.00000 0.00001 0.00001 2.89134 R9 2.07019 0.00000 0.00000 -0.00001 -0.00000 2.07018 R10 2.06769 -0.00001 -0.00000 -0.00004 -0.00004 2.06765 R11 2.06531 0.00000 0.00000 -0.00000 -0.00000 2.06531 R12 2.06730 0.00001 -0.00000 0.00004 0.00004 2.06734 R13 2.06641 -0.00001 0.00000 -0.00002 -0.00002 2.06638 A1 1.94678 -0.00001 0.00000 -0.00007 -0.00007 1.94672 A2 1.94431 0.00000 0.00000 0.00005 0.00005 1.94436 A3 1.93436 -0.00000 -0.00000 -0.00002 -0.00002 1.93434 A4 1.87799 0.00001 -0.00000 0.00008 0.00007 1.87806 A5 1.88138 -0.00000 0.00000 -0.00007 -0.00007 1.88131 A6 1.87594 0.00000 -0.00000 0.00004 0.00004 1.87598 A7 1.98322 0.00001 -0.00000 0.00006 0.00006 1.98328 A8 1.91713 -0.00085 0.00001 -0.00002 -0.00001 1.91712 A9 1.89104 0.00086 -0.00001 -0.00002 -0.00003 1.89101 A10 1.92039 0.00004 0.00000 0.00006 0.00006 1.92044 A11 1.90155 -0.00002 -0.00000 -0.00000 -0.00001 1.90154 A12 1.84509 -0.00001 0.00001 -0.00009 -0.00008 1.84501 A13 1.98329 0.00001 0.00000 0.00001 0.00001 1.98330 A14 1.90157 -0.00002 0.00000 -0.00004 -0.00004 1.90153 A15 1.92046 0.00003 0.00000 -0.00003 -0.00002 1.92044 A16 1.89095 0.00086 -0.00001 0.00003 0.00002 1.89097 A17 1.91717 -0.00085 0.00001 -0.00004 -0.00003 1.91715 A18 1.84493 -0.00000 -0.00000 0.00007 0.00007 1.84500 A19 1.94670 -0.00000 -0.00000 0.00001 0.00001 1.94671 A20 1.94439 0.00000 0.00000 -0.00001 -0.00001 1.94437 A21 1.93430 0.00000 -0.00000 0.00004 0.00003 1.93433 A22 1.87813 -0.00000 0.00000 -0.00006 -0.00006 1.87808 A23 1.88120 0.00000 -0.00000 0.00008 0.00008 1.88127 A24 1.87605 -0.00000 0.00000 -0.00005 -0.00005 1.87600 D1 -3.13408 0.00039 0.00001 -0.00009 -0.00009 -3.13416 D2 -0.97450 -0.00021 0.00001 0.00001 0.00002 -0.97447 D3 1.03314 -0.00020 0.00002 -0.00011 -0.00009 1.03304 D4 -1.03519 0.00040 0.00000 -0.00001 -0.00000 -1.03520 D5 1.12439 -0.00020 0.00001 0.00009 0.00010 1.12449 D6 3.13202 -0.00019 0.00002 -0.00003 -0.00001 3.13201 D7 1.05270 0.00040 -0.00000 0.00006 0.00006 1.05276 D8 -3.07091 -0.00020 0.00001 0.00016 0.00017 -3.07074 D9 -1.06328 -0.00019 0.00001 0.00004 0.00005 -1.06322 D10 -2.38761 -0.00214 -0.00000 0.00000 0.00000 -2.38761 D11 -0.27757 -0.00106 -0.00001 0.00001 -0.00000 -0.27757 D12 1.73760 -0.00106 -0.00001 0.00006 0.00005 1.73764 D13 1.73776 -0.00106 -0.00001 -0.00007 -0.00007 1.73769 D14 -2.43538 0.00003 -0.00002 -0.00005 -0.00007 -2.43545 D15 -0.42021 0.00003 -0.00002 -0.00001 -0.00003 -0.42024 D16 -0.27753 -0.00106 -0.00001 0.00001 -0.00000 -0.27753 D17 1.83251 0.00003 -0.00003 0.00002 -0.00001 1.83251 D18 -2.43550 0.00003 -0.00003 0.00007 0.00004 -2.43546 D19 -3.13418 0.00040 -0.00000 0.00022 0.00021 -3.13396 D20 -1.03512 0.00040 0.00000 0.00014 0.00014 -1.03498 D21 1.05293 0.00040 0.00000 0.00009 0.00009 1.05302 D22 1.03302 -0.00019 0.00000 0.00025 0.00025 1.03327 D23 3.13208 -0.00019 0.00001 0.00017 0.00017 3.13225 D24 -1.06306 -0.00019 0.00001 0.00011 0.00013 -1.06294 D25 -0.97441 -0.00020 0.00001 0.00016 0.00017 -0.97424 D26 1.12465 -0.00021 0.00001 0.00008 0.00009 1.12475 D27 -3.07049 -0.00021 0.00002 0.00003 0.00005 -3.07045 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.854365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5444 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.53 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5425 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.4005 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8307 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6009 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7952 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4836 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6301 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.8434 -DE/DX = -0.0009 ! ! A9 A(1,2,14) 108.3484 -DE/DX = 0.0009 ! ! A10 A(3,2,13) 110.0301 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9508 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7157 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6341 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9522 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.0345 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3437 -DE/DX = 0.0009 ! ! A17 A(4,3,12) 109.8459 -DE/DX = -0.0009 ! ! A18 A(11,3,12) 105.7069 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5378 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4051 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.827 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6091 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7846 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.49 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5693 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -55.8345 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 59.1943 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -59.3123 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 64.4226 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 179.4514 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.3152 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -175.95 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -60.9212 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -136.8002 -DE/DX = -0.0021 ! ! D11 D(1,2,3,11) -15.9036 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) 99.557 -DE/DX = -0.0011 ! ! D13 D(13,2,3,4) 99.5665 -DE/DX = -0.0011 ! ! D14 D(13,2,3,11) -139.5369 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -24.0763 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -15.9013 -DE/DX = -0.0011 ! ! D17 D(14,2,3,11) 104.9953 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -139.5441 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5751 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -59.3077 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.3284 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 59.1875 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) 179.4549 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -60.9091 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -55.8296 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.4377 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -175.9262 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00913658 RMS(Int)= 0.00637007 Iteration 2 RMS(Cart)= 0.00006162 RMS(Int)= 0.00636998 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636998 Iteration 1 RMS(Cart)= 0.00602119 RMS(Int)= 0.00419006 Iteration 2 RMS(Cart)= 0.00396585 RMS(Int)= 0.00463780 Iteration 3 RMS(Cart)= 0.00261113 RMS(Int)= 0.00533091 Iteration 4 RMS(Cart)= 0.00171875 RMS(Int)= 0.00590159 Iteration 5 RMS(Cart)= 0.00113118 RMS(Int)= 0.00631292 Iteration 6 RMS(Cart)= 0.00074439 RMS(Int)= 0.00659604 Iteration 7 RMS(Cart)= 0.00048983 RMS(Int)= 0.00678700 Iteration 8 RMS(Cart)= 0.00032230 RMS(Int)= 0.00691450 Iteration 9 RMS(Cart)= 0.00021207 RMS(Int)= 0.00699914 Iteration 10 RMS(Cart)= 0.00013953 RMS(Int)= 0.00705514 Iteration 11 RMS(Cart)= 0.00009181 RMS(Int)= 0.00709212 Iteration 12 RMS(Cart)= 0.00006040 RMS(Int)= 0.00711650 Iteration 13 RMS(Cart)= 0.00003974 RMS(Int)= 0.00713257 Iteration 14 RMS(Cart)= 0.00002615 RMS(Int)= 0.00714316 Iteration 15 RMS(Cart)= 0.00001720 RMS(Int)= 0.00715012 Iteration 16 RMS(Cart)= 0.00001132 RMS(Int)= 0.00715471 Iteration 17 RMS(Cart)= 0.00000745 RMS(Int)= 0.00715773 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715971 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00716102 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00716188 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716244 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715840 -0.603512 0.597946 2 6 0 0.503476 0.317398 0.518027 3 6 0 1.796033 -0.317385 1.076240 4 6 0 2.573899 0.603522 2.018590 5 1 0 3.478363 0.119895 2.396111 6 1 0 2.877588 1.525925 1.514784 7 1 0 1.961669 0.885627 2.879622 8 1 0 -1.610837 -0.119843 0.198552 9 1 0 -0.557386 -1.525842 0.031306 10 1 0 -0.922703 -0.885779 1.633957 11 1 0 1.534027 -1.212745 1.650516 12 1 0 2.426408 -0.666885 0.253049 13 1 0 0.670497 0.666804 -0.505292 14 1 0 0.265101 1.212820 1.102425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530096 0.000000 3 C 2.572963 1.544427 0.000000 4 C 3.781210 2.572977 1.530088 0.000000 5 H 4.620396 3.523658 2.182546 1.092919 0.000000 6 H 4.276426 2.844375 2.181714 1.094017 1.764820 7 H 3.820031 2.833080 2.174134 1.093520 1.766491 8 H 1.092918 2.182559 3.523652 4.620370 5.548576 9 H 1.094021 2.181711 2.844440 4.276499 4.958632 10 H 1.093520 2.174148 2.832956 3.819972 4.578388 11 H 2.557532 2.164695 1.095495 2.125004 2.472303 12 H 3.161754 2.176395 1.094151 2.180097 2.513632 13 H 2.180084 1.094149 2.176396 3.161791 4.074476 14 H 2.125043 1.095502 2.164709 2.557568 3.632240 6 7 8 9 10 6 H 0.000000 7 H 1.763993 0.000000 8 H 4.958526 4.578417 0.000000 9 H 4.828358 4.502636 1.764813 0.000000 10 H 4.502524 3.606821 1.766515 1.763981 0.000000 11 H 3.053505 2.469159 3.632190 2.663434 2.478447 12 H 2.569817 3.086286 4.074503 3.112877 3.629237 13 H 3.112884 3.629415 2.513702 2.569695 3.086290 14 H 2.663299 2.478675 2.472270 3.053531 2.469316 11 12 13 14 11 H 0.000000 12 H 1.745628 0.000000 13 H 2.987624 2.331744 0.000000 14 H 2.791764 2.987638 1.745632 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7940373 3.6831180 3.5949289 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4796400959 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003303 0.000373 -0.007591 Rot= 1.000000 -0.000029 0.000005 0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504348813 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906459 -0.001902032 -0.004827429 2 6 -0.001063924 0.002756932 0.005605890 3 6 -0.003344697 -0.002758432 0.004618457 4 6 0.002888597 0.001900481 -0.003966069 5 1 0.000036023 -0.000000677 0.000006115 6 1 0.000203629 0.000244273 0.000274988 7 1 -0.000199286 -0.000274714 -0.000303628 8 1 -0.000029986 0.000001273 -0.000019822 9 1 -0.000339662 -0.000242792 0.000042307 10 1 0.000354466 0.000274113 -0.000061133 11 1 -0.000835574 -0.001131535 -0.001565019 12 1 0.001278159 0.001228689 0.000945071 13 1 -0.001564590 -0.001227067 -0.000283976 14 1 0.001710388 0.001131487 -0.000465752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605890 RMS 0.001911135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004408972 RMS 0.001095573 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00258 0.01264 0.03750 0.03987 Eigenvalues --- 0.04285 0.04564 0.04650 0.05086 0.05403 Eigenvalues --- 0.07179 0.07271 0.08747 0.12273 0.12285 Eigenvalues --- 0.12593 0.13938 0.14267 0.15076 0.16653 Eigenvalues --- 0.19212 0.22523 0.27322 0.29164 0.30242 Eigenvalues --- 0.32401 0.33287 0.33413 0.33660 0.33831 Eigenvalues --- 0.34066 0.34248 0.34272 0.34880 0.34973 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53221432D-04 EMin= 2.53499290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01616437 RMS(Int)= 0.00025830 Iteration 2 RMS(Cart)= 0.00024574 RMS(Int)= 0.00007669 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007669 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000265 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89146 0.00016 0.00000 0.00008 0.00008 2.89154 R2 2.06532 0.00003 0.00000 0.00007 0.00007 2.06539 R3 2.06740 0.00013 0.00000 -0.00045 -0.00045 2.06695 R4 2.06645 -0.00020 0.00000 0.00020 0.00020 2.06666 R5 2.91854 0.00035 0.00000 0.00287 0.00287 2.92142 R6 2.06764 -0.00037 0.00000 0.00007 0.00007 2.06771 R7 2.07020 0.00030 0.00000 -0.00040 -0.00040 2.06980 R8 2.89145 0.00016 0.00000 0.00012 0.00012 2.89157 R9 2.07019 0.00030 0.00000 -0.00020 -0.00020 2.06999 R10 2.06765 -0.00037 0.00000 -0.00070 -0.00070 2.06695 R11 2.06532 0.00003 0.00000 0.00004 0.00004 2.06536 R12 2.06739 0.00014 0.00000 0.00015 0.00015 2.06754 R13 2.06645 -0.00020 0.00000 -0.00014 -0.00014 2.06631 A1 1.94672 0.00002 0.00000 -0.00047 -0.00047 1.94625 A2 1.94436 0.00070 0.00000 -0.00006 -0.00006 1.94431 A3 1.93434 -0.00072 0.00000 0.00013 0.00013 1.93447 A4 1.87804 -0.00024 0.00000 0.00086 0.00086 1.87890 A5 1.88130 0.00023 0.00000 -0.00071 -0.00071 1.88060 A6 1.87600 0.00001 0.00000 0.00026 0.00026 1.87626 A7 1.98305 0.00028 0.00000 0.00108 0.00093 1.98398 A8 1.94195 -0.00288 0.00000 -0.02634 -0.02629 1.91567 A9 1.86573 0.00273 0.00000 0.02483 0.02485 1.89058 A10 1.91935 0.00106 0.00000 0.00249 0.00233 1.92168 A11 1.90207 -0.00109 0.00000 0.00036 0.00018 1.90225 A12 1.84535 -0.00007 0.00000 -0.00142 -0.00124 1.84411 A13 1.98307 0.00028 0.00000 0.00078 0.00062 1.98370 A14 1.90206 -0.00109 0.00000 0.00006 -0.00011 1.90195 A15 1.91934 0.00106 0.00000 0.00190 0.00172 1.92107 A16 1.86570 0.00273 0.00000 0.02517 0.02519 1.89089 A17 1.94198 -0.00288 0.00000 -0.02641 -0.02637 1.91561 A18 1.84535 -0.00007 0.00000 -0.00037 -0.00018 1.84517 A19 1.94671 0.00002 0.00000 0.00001 0.00001 1.94673 A20 1.94438 0.00070 0.00000 -0.00054 -0.00054 1.94384 A21 1.93433 -0.00072 0.00000 0.00060 0.00060 1.93493 A22 1.87805 -0.00024 0.00000 -0.00011 -0.00011 1.87794 A23 1.88126 0.00024 0.00000 0.00036 0.00036 1.88163 A24 1.87602 0.00001 0.00000 -0.00034 -0.00034 1.87568 D1 3.13736 0.00033 0.00000 0.00725 0.00725 -3.13857 D2 -0.96827 -0.00033 0.00000 -0.00970 -0.00960 -0.97787 D3 1.03850 -0.00035 0.00000 -0.01082 -0.01093 1.02757 D4 -1.04688 0.00052 0.00000 0.00799 0.00799 -1.03889 D5 1.13067 -0.00015 0.00000 -0.00896 -0.00886 1.12181 D6 3.13744 -0.00016 0.00000 -0.01008 -0.01019 3.12725 D7 1.04111 0.00051 0.00000 0.00837 0.00837 1.04948 D8 -3.06453 -0.00016 0.00000 -0.00858 -0.00848 -3.07300 D9 -1.05776 -0.00017 0.00000 -0.00970 -0.00981 -1.06756 D10 -2.32478 -0.00441 0.00000 0.00000 0.00000 -2.32478 D11 -0.24662 -0.00153 0.00000 0.03234 0.03233 -0.21429 D12 1.76870 -0.00165 0.00000 0.03299 0.03301 1.80171 D13 1.76875 -0.00165 0.00000 0.03219 0.03221 1.80097 D14 -2.43627 0.00123 0.00000 0.06454 0.06454 -2.37172 D15 -0.42095 0.00112 0.00000 0.06518 0.06522 -0.35572 D16 -0.24658 -0.00153 0.00000 0.03231 0.03230 -0.21427 D17 1.83159 0.00134 0.00000 0.06466 0.06463 1.89622 D18 -2.43627 0.00123 0.00000 0.06530 0.06531 -2.37096 D19 3.13756 0.00033 0.00000 0.00951 0.00950 -3.13612 D20 -1.04666 0.00052 0.00000 0.00901 0.00900 -1.03766 D21 1.04136 0.00051 0.00000 0.00863 0.00862 1.04999 D22 1.03872 -0.00034 0.00000 -0.00824 -0.00835 1.03038 D23 3.13769 -0.00016 0.00000 -0.00874 -0.00885 3.12884 D24 -1.05747 -0.00017 0.00000 -0.00912 -0.00923 -1.06670 D25 -0.96804 -0.00033 0.00000 -0.00854 -0.00843 -0.97646 D26 1.13093 -0.00015 0.00000 -0.00904 -0.00892 1.12200 D27 -3.06424 -0.00016 0.00000 -0.00942 -0.00931 -3.07354 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.054285 0.001800 NO RMS Displacement 0.016147 0.001200 NO Predicted change in Energy=-2.322676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719230 -0.601858 0.601256 2 6 0 0.501276 0.317615 0.522139 3 6 0 1.794793 -0.318307 1.081040 4 6 0 2.573571 0.601614 2.023701 5 1 0 3.482634 0.120572 2.393457 6 1 0 2.869922 1.527796 1.522290 7 1 0 1.965197 0.877232 2.889460 8 1 0 -1.611633 -0.119230 0.194759 9 1 0 -0.558523 -1.527542 0.041218 10 1 0 -0.932141 -0.877409 1.637963 11 1 0 1.535404 -1.231700 1.627218 12 1 0 2.441376 -0.638159 0.258855 13 1 0 0.656426 0.638244 -0.512448 14 1 0 0.281224 1.231132 1.084924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530139 0.000000 3 C 2.575054 1.545947 0.000000 4 C 3.783415 2.574830 1.530151 0.000000 5 H 4.624884 3.525500 2.182627 1.092940 0.000000 6 H 4.273844 2.841711 2.181445 1.094097 1.764831 7 H 3.824884 2.839093 2.174566 1.093445 1.766682 8 H 1.092956 2.182292 3.525459 4.623914 5.553677 9 H 1.093783 2.181529 2.842812 4.274759 4.957849 10 H 1.093628 2.174358 2.838825 3.824437 4.588788 11 H 2.555909 2.165871 1.095391 2.143836 2.491479 12 H 3.179306 2.178717 1.093783 2.160832 2.493274 13 H 2.161161 1.094186 2.179466 3.179440 4.086529 14 H 2.143524 1.095291 2.166025 2.555865 3.632441 6 7 8 9 10 6 H 0.000000 7 H 1.763779 0.000000 8 H 4.955741 4.587817 0.000000 9 H 4.825236 4.501621 1.765208 0.000000 10 H 4.500453 3.611036 1.766178 1.764047 0.000000 11 H 3.067045 2.495109 3.632268 2.643379 2.492873 12 H 2.543871 3.072985 4.086597 3.136521 3.652369 13 H 3.135447 3.652804 2.493591 2.544263 3.073274 14 H 2.642093 2.493464 2.489735 3.066722 2.494806 11 12 13 14 11 H 0.000000 12 H 1.745134 0.000000 13 H 2.974468 2.325975 0.000000 14 H 2.816485 2.973700 1.744675 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.8015899 3.6776237 3.5894826 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4284221828 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.46D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001840 0.000973 0.004674 Rot= 1.000000 -0.000080 0.000037 0.000235 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504584444 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427054 -0.000653917 -0.001769840 2 6 -0.000162997 0.001440116 0.002040381 3 6 -0.001575740 -0.001315202 0.001666246 4 6 0.001146202 0.000902246 -0.001791830 5 1 -0.000032119 -0.000017790 0.000043054 6 1 -0.000025218 -0.000084485 0.000019490 7 1 -0.000020632 -0.000020301 0.000055528 8 1 0.000002871 -0.000046090 -0.000038979 9 1 0.000000136 -0.000055664 -0.000054778 10 1 0.000029477 -0.000033279 -0.000047465 11 1 0.000027289 -0.000053785 -0.000098931 12 1 0.000095048 -0.000002462 -0.000098397 13 1 0.000030146 -0.000149500 0.000063968 14 1 0.000058482 0.000090114 0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040381 RMS 0.000730850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936636 RMS 0.000415993 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-2.32D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 9.3113D-01 4.7628D-01 Trust test= 1.01D+00 RLast= 1.59D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00258 0.01229 0.03775 0.03985 Eigenvalues --- 0.04268 0.04565 0.04650 0.05090 0.05398 Eigenvalues --- 0.07185 0.07274 0.08786 0.12272 0.12284 Eigenvalues --- 0.12594 0.13959 0.14271 0.15120 0.16642 Eigenvalues --- 0.19183 0.22564 0.27336 0.29163 0.30266 Eigenvalues --- 0.32400 0.33290 0.33414 0.33661 0.33831 Eigenvalues --- 0.34066 0.34249 0.34276 0.34880 0.34984 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36764571D-06 EMin= 2.53167873D-03 Quartic linear search produced a step of 0.04370. Iteration 1 RMS(Cart)= 0.00131948 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89154 0.00001 0.00000 -0.00002 -0.00002 2.89153 R2 2.06539 -0.00001 0.00000 -0.00004 -0.00004 2.06535 R3 2.06695 0.00008 -0.00002 0.00025 0.00023 2.06718 R4 2.06666 -0.00004 0.00001 -0.00012 -0.00011 2.06655 R5 2.92142 -0.00015 0.00013 -0.00050 -0.00038 2.92104 R6 2.06771 -0.00010 0.00000 -0.00026 -0.00026 2.06745 R7 2.06980 0.00007 -0.00002 0.00013 0.00011 2.06991 R8 2.89157 -0.00002 0.00001 -0.00007 -0.00006 2.89150 R9 2.06999 -0.00001 -0.00001 -0.00006 -0.00007 2.06992 R10 2.06695 0.00013 -0.00003 0.00048 0.00045 2.06740 R11 2.06536 -0.00000 0.00000 -0.00001 -0.00001 2.06535 R12 2.06754 -0.00009 0.00001 -0.00032 -0.00031 2.06724 R13 2.06631 0.00005 -0.00001 0.00019 0.00019 2.06650 A1 1.94625 0.00004 -0.00002 0.00050 0.00048 1.94673 A2 1.94431 -0.00002 -0.00000 -0.00065 -0.00065 1.94366 A3 1.93447 0.00002 0.00001 0.00048 0.00048 1.93495 A4 1.87890 -0.00004 0.00004 -0.00053 -0.00050 1.87840 A5 1.88060 0.00001 -0.00003 0.00046 0.00043 1.88102 A6 1.87626 -0.00001 0.00001 -0.00027 -0.00026 1.87600 A7 1.98398 -0.00005 0.00004 -0.00039 -0.00035 1.98362 A8 1.91567 -0.00074 -0.00115 0.00010 -0.00105 1.91462 A9 1.89058 0.00083 0.00109 0.00051 0.00160 1.89218 A10 1.92168 -0.00000 0.00010 -0.00121 -0.00111 1.92057 A11 1.90225 -0.00002 0.00001 0.00051 0.00051 1.90277 A12 1.84411 0.00001 -0.00005 0.00059 0.00054 1.84465 A13 1.98370 -0.00006 0.00003 -0.00022 -0.00020 1.98350 A14 1.90195 -0.00001 -0.00000 0.00085 0.00083 1.90278 A15 1.92107 0.00005 0.00008 -0.00054 -0.00048 1.92059 A16 1.89089 0.00082 0.00110 0.00018 0.00128 1.89217 A17 1.91561 -0.00075 -0.00115 0.00019 -0.00096 1.91466 A18 1.84517 -0.00003 -0.00001 -0.00046 -0.00045 1.84472 A19 1.94673 0.00000 0.00000 0.00003 0.00003 1.94676 A20 1.94384 -0.00002 -0.00002 -0.00019 -0.00021 1.94363 A21 1.93493 -0.00001 0.00003 -0.00001 0.00001 1.93495 A22 1.87794 0.00002 -0.00000 0.00036 0.00035 1.87830 A23 1.88163 -0.00002 0.00002 -0.00052 -0.00050 1.88113 A24 1.87568 0.00003 -0.00001 0.00034 0.00033 1.87601 D1 -3.13857 0.00040 0.00032 -0.00012 0.00019 -3.13838 D2 -0.97787 -0.00020 -0.00042 -0.00191 -0.00233 -0.98019 D3 1.02757 -0.00013 -0.00048 -0.00088 -0.00137 1.02621 D4 -1.03889 0.00037 0.00035 -0.00091 -0.00056 -1.03945 D5 1.12181 -0.00023 -0.00039 -0.00270 -0.00308 1.11873 D6 3.12725 -0.00016 -0.00045 -0.00167 -0.00212 3.12513 D7 1.04948 0.00035 0.00037 -0.00136 -0.00099 1.04848 D8 -3.07300 -0.00025 -0.00037 -0.00315 -0.00352 -3.07652 D9 -1.06756 -0.00018 -0.00043 -0.00212 -0.00256 -1.07012 D10 -2.32478 -0.00194 0.00000 0.00000 0.00000 -2.32478 D11 -0.21429 -0.00093 0.00141 0.00069 0.00210 -0.21218 D12 1.80171 -0.00094 0.00144 0.00032 0.00177 1.80348 D13 1.80097 -0.00093 0.00141 0.00109 0.00249 1.80346 D14 -2.37172 0.00008 0.00282 0.00177 0.00460 -2.36712 D15 -0.35572 0.00007 0.00285 0.00141 0.00426 -0.35146 D16 -0.21427 -0.00092 0.00141 0.00076 0.00217 -0.21210 D17 1.89622 0.00009 0.00282 0.00145 0.00427 1.90050 D18 -2.37096 0.00007 0.00285 0.00108 0.00394 -2.36703 D19 -3.13612 0.00034 0.00042 -0.00240 -0.00199 -3.13811 D20 -1.03766 0.00036 0.00039 -0.00205 -0.00166 -1.03932 D21 1.04999 0.00038 0.00038 -0.00176 -0.00138 1.04861 D22 1.03038 -0.00020 -0.00036 -0.00346 -0.00383 1.02655 D23 3.12884 -0.00018 -0.00039 -0.00311 -0.00351 3.12534 D24 -1.06670 -0.00017 -0.00040 -0.00282 -0.00323 -1.06993 D25 -0.97646 -0.00021 -0.00037 -0.00312 -0.00348 -0.97995 D26 1.12200 -0.00019 -0.00039 -0.00277 -0.00316 1.11884 D27 -3.07354 -0.00018 -0.00041 -0.00248 -0.00288 -3.07642 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003960 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy=-1.082851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719267 -0.601583 0.601959 2 6 0 0.501090 0.318058 0.522643 3 6 0 1.794402 -0.318156 1.081137 4 6 0 2.573270 0.601597 2.023834 5 1 0 3.481315 0.119764 2.395046 6 1 0 2.870919 1.526893 1.521913 7 1 0 1.964447 0.878286 2.889060 8 1 0 -1.612067 -0.119519 0.195715 9 1 0 -0.558139 -1.526799 0.041026 10 1 0 -0.931651 -0.878405 1.638375 11 1 0 1.536032 -1.232885 1.625489 12 1 0 2.441392 -0.636213 0.258260 13 1 0 0.656504 0.636148 -0.512543 14 1 0 0.282046 1.232814 1.083920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530131 0.000000 3 C 2.574582 1.545749 0.000000 4 C 3.782879 2.574471 1.530117 0.000000 5 H 4.623893 3.525188 2.182615 1.092935 0.000000 6 H 4.273893 2.841815 2.181141 1.093934 1.764924 7 H 3.824025 2.838168 2.174621 1.093544 1.766435 8 H 1.092937 2.182610 3.525260 4.623751 5.553094 9 H 1.093907 2.181150 2.842024 4.274029 4.956790 10 H 1.093570 2.174656 2.838267 3.824063 4.587283 11 H 2.555881 2.166286 1.095355 2.144730 2.491185 12 H 3.179480 2.178371 1.094022 2.160283 2.493752 13 H 2.160287 1.094050 2.178376 3.179371 4.086598 14 H 2.144744 1.095351 2.166273 2.555696 3.632252 6 7 8 9 10 6 H 0.000000 7 H 1.763936 0.000000 8 H 4.956474 4.587066 0.000000 9 H 4.824572 4.501019 1.764973 0.000000 10 H 4.500951 3.610756 1.766392 1.763931 0.000000 11 H 3.067413 2.497437 3.632404 2.642435 2.493047 12 H 2.541721 3.072832 4.086736 3.136482 3.652505 13 H 3.136251 3.652431 2.493808 2.541680 3.072874 14 H 2.642079 2.492929 2.491059 3.067410 2.497544 11 12 13 14 11 H 0.000000 12 H 1.744996 0.000000 13 H 2.972883 2.323546 0.000000 14 H 2.818767 2.972836 1.744972 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7985828 3.6785153 3.5903692 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4349837682 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.45D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000395 0.000356 0.000535 Rot= 1.000000 -0.000023 -0.000035 0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504585530 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426302 -0.000717644 -0.001801145 2 6 -0.000192676 0.001312033 0.001907970 3 6 -0.001276449 -0.001306933 0.001470611 4 6 0.001042050 0.000732582 -0.001571285 5 1 0.000000942 -0.000002604 0.000005111 6 1 -0.000005190 -0.000004583 0.000001403 7 1 -0.000001024 -0.000003310 0.000004534 8 1 -0.000000669 -0.000002741 -0.000006316 9 1 0.000000796 -0.000006054 -0.000005559 10 1 0.000004752 0.000000420 -0.000006336 11 1 -0.000003128 0.000007382 -0.000004630 12 1 0.000005301 -0.000002826 -0.000004333 13 1 -0.000002132 -0.000003300 0.000006521 14 1 0.000001125 -0.000002422 0.000003455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907970 RMS 0.000671386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820277 RMS 0.000388885 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 64 out of 101 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= -1.09D-06 DEPred=-1.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 9.3113D-01 4.4615D-02 Trust test= 1.00D+00 RLast= 1.49D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00260 0.01229 0.03768 0.03985 Eigenvalues --- 0.04228 0.04564 0.04644 0.05062 0.05398 Eigenvalues --- 0.07193 0.07268 0.08773 0.12267 0.12283 Eigenvalues --- 0.12594 0.13964 0.14238 0.15120 0.16642 Eigenvalues --- 0.19213 0.22566 0.27384 0.29169 0.30292 Eigenvalues --- 0.32404 0.33230 0.33401 0.33659 0.33828 Eigenvalues --- 0.34066 0.34240 0.34279 0.34777 0.34897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36012819D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95728 0.04272 Iteration 1 RMS(Cart)= 0.00013312 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89153 -0.00000 0.00000 0.00000 0.00000 2.89153 R2 2.06535 0.00000 0.00000 0.00000 0.00000 2.06536 R3 2.06718 0.00001 -0.00001 0.00004 0.00003 2.06721 R4 2.06655 -0.00001 0.00000 -0.00003 -0.00002 2.06653 R5 2.92104 0.00000 0.00002 0.00001 0.00002 2.92107 R6 2.06745 -0.00001 0.00001 -0.00004 -0.00003 2.06743 R7 2.06991 -0.00000 -0.00000 -0.00000 -0.00001 2.06991 R8 2.89150 0.00000 0.00000 -0.00000 -0.00000 2.89150 R9 2.06992 -0.00001 0.00000 -0.00003 -0.00002 2.06990 R10 2.06740 0.00001 -0.00002 0.00004 0.00002 2.06742 R11 2.06535 0.00000 0.00000 0.00001 0.00001 2.06536 R12 2.06724 -0.00001 0.00001 -0.00003 -0.00002 2.06722 R13 2.06650 0.00000 -0.00001 0.00002 0.00001 2.06651 A1 1.94673 0.00000 -0.00002 0.00007 0.00005 1.94678 A2 1.94366 -0.00000 0.00003 -0.00007 -0.00004 1.94362 A3 1.93495 -0.00000 -0.00002 0.00002 -0.00001 1.93495 A4 1.87840 -0.00000 0.00002 -0.00007 -0.00005 1.87836 A5 1.88102 0.00000 -0.00002 0.00007 0.00006 1.88108 A6 1.87600 0.00000 0.00001 -0.00002 -0.00001 1.87599 A7 1.98362 -0.00001 0.00002 -0.00010 -0.00008 1.98354 A8 1.91462 -0.00072 0.00004 -0.00004 0.00001 1.91462 A9 1.89218 0.00073 -0.00007 0.00008 0.00001 1.89219 A10 1.92057 0.00003 0.00005 -0.00001 0.00003 1.92060 A11 1.90277 -0.00002 -0.00002 0.00001 -0.00001 1.90275 A12 1.84465 -0.00001 -0.00002 0.00008 0.00005 1.84470 A13 1.98350 0.00001 0.00001 0.00004 0.00005 1.98355 A14 1.90278 -0.00002 -0.00004 -0.00002 -0.00006 1.90272 A15 1.92059 0.00003 0.00002 -0.00002 -0.00000 1.92059 A16 1.89217 0.00073 -0.00005 0.00007 0.00001 1.89218 A17 1.91466 -0.00072 0.00004 -0.00005 -0.00000 1.91465 A18 1.84472 -0.00000 0.00002 -0.00002 0.00000 1.84472 A19 1.94676 0.00000 -0.00000 0.00001 0.00001 1.94677 A20 1.94363 -0.00000 0.00001 -0.00002 -0.00001 1.94362 A21 1.93495 -0.00000 -0.00000 -0.00002 -0.00002 1.93492 A22 1.87830 0.00000 -0.00002 0.00006 0.00005 1.87834 A23 1.88113 -0.00000 0.00002 -0.00006 -0.00004 1.88109 A24 1.87601 0.00000 -0.00001 0.00003 0.00002 1.87602 D1 -3.13838 0.00034 -0.00001 0.00024 0.00023 -3.13815 D2 -0.98019 -0.00017 0.00010 0.00012 0.00022 -0.97997 D3 1.02621 -0.00016 0.00006 0.00023 0.00029 1.02650 D4 -1.03945 0.00034 0.00002 0.00015 0.00018 -1.03927 D5 1.11873 -0.00018 0.00013 0.00003 0.00017 1.11890 D6 3.12513 -0.00016 0.00009 0.00015 0.00024 3.12537 D7 1.04848 0.00034 0.00004 0.00009 0.00013 1.04861 D8 -3.07652 -0.00018 0.00015 -0.00003 0.00012 -3.07640 D9 -1.07012 -0.00016 0.00011 0.00009 0.00019 -1.06992 D10 -2.32478 -0.00182 -0.00000 0.00000 0.00000 -2.32478 D11 -0.21218 -0.00090 -0.00009 0.00009 0.00000 -0.21218 D12 1.80348 -0.00090 -0.00008 0.00005 -0.00003 1.80345 D13 1.80346 -0.00090 -0.00011 0.00013 0.00003 1.80349 D14 -2.36712 0.00003 -0.00020 0.00023 0.00003 -2.36710 D15 -0.35146 0.00002 -0.00018 0.00018 -0.00000 -0.35146 D16 -0.21210 -0.00090 -0.00009 0.00004 -0.00005 -0.21215 D17 1.90050 0.00002 -0.00018 0.00014 -0.00004 1.90045 D18 -2.36703 0.00002 -0.00017 0.00009 -0.00007 -2.36710 D19 -3.13811 0.00034 0.00008 0.00010 0.00018 -3.13792 D20 -1.03932 0.00034 0.00007 0.00017 0.00024 -1.03907 D21 1.04861 0.00034 0.00006 0.00018 0.00024 1.04885 D22 1.02655 -0.00016 0.00016 0.00005 0.00022 1.02676 D23 3.12534 -0.00016 0.00015 0.00013 0.00028 3.12561 D24 -1.06993 -0.00016 0.00014 0.00014 0.00028 -1.06965 D25 -0.97995 -0.00018 0.00015 0.00006 0.00021 -0.97974 D26 1.11884 -0.00017 0.00013 0.00014 0.00027 1.11911 D27 -3.07642 -0.00017 0.00012 0.00015 0.00027 -3.07615 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.460883D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R6 R(2,13) 1.094 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0954 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0954 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5395 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3634 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.8646 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6246 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7747 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4869 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6532 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6995 -DE/DX = -0.0007 ! ! A9 A(1,2,14) 108.4137 -DE/DX = 0.0007 ! ! A10 A(3,2,13) 110.0404 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0205 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6908 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6464 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0212 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.0417 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.4132 -DE/DX = 0.0007 ! ! A17 A(4,3,12) 109.7017 -DE/DX = -0.0007 ! ! A18 A(11,3,12) 105.6945 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.541 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3619 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.8643 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6184 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7807 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4873 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.8158 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -56.161 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 58.7973 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -59.5561 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 64.0987 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 179.057 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.0735 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -176.2716 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -61.3133 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -133.2002 -DE/DX = -0.0018 ! ! D11 D(1,2,3,11) -12.1572 -DE/DX = -0.0009 ! ! D12 D(1,2,3,12) 103.3317 -DE/DX = -0.0009 ! ! D13 D(13,2,3,4) 103.3307 -DE/DX = -0.0009 ! ! D14 D(13,2,3,11) -135.6263 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -20.1374 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -12.1525 -DE/DX = -0.0009 ! ! D17 D(14,2,3,11) 108.8905 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -135.6207 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.8003 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -59.5484 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.0807 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 58.8167 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) 179.0686 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -61.3022 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -56.1469 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 64.105 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -176.2659 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00916080 RMS(Int)= 0.00636966 Iteration 2 RMS(Cart)= 0.00006097 RMS(Int)= 0.00636957 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636957 Iteration 1 RMS(Cart)= 0.00603686 RMS(Int)= 0.00418928 Iteration 2 RMS(Cart)= 0.00397591 RMS(Int)= 0.00463695 Iteration 3 RMS(Cart)= 0.00261750 RMS(Int)= 0.00532990 Iteration 4 RMS(Cart)= 0.00172276 RMS(Int)= 0.00590036 Iteration 5 RMS(Cart)= 0.00113368 RMS(Int)= 0.00631147 Iteration 6 RMS(Cart)= 0.00074594 RMS(Int)= 0.00659440 Iteration 7 RMS(Cart)= 0.00049079 RMS(Int)= 0.00678520 Iteration 8 RMS(Cart)= 0.00032289 RMS(Int)= 0.00691258 Iteration 9 RMS(Cart)= 0.00021243 RMS(Int)= 0.00699712 Iteration 10 RMS(Cart)= 0.00013975 RMS(Int)= 0.00705306 Iteration 11 RMS(Cart)= 0.00009194 RMS(Int)= 0.00708998 Iteration 12 RMS(Cart)= 0.00006048 RMS(Int)= 0.00711433 Iteration 13 RMS(Cart)= 0.00003979 RMS(Int)= 0.00713038 Iteration 14 RMS(Cart)= 0.00002617 RMS(Int)= 0.00714094 Iteration 15 RMS(Cart)= 0.00001722 RMS(Int)= 0.00714789 Iteration 16 RMS(Cart)= 0.00001133 RMS(Int)= 0.00715247 Iteration 17 RMS(Cart)= 0.00000745 RMS(Int)= 0.00715548 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715746 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00715877 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715962 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00716019 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00716056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714312 -0.595148 0.618025 2 6 0 0.510343 0.314237 0.496735 3 6 0 1.806839 -0.314233 1.056651 4 6 0 2.558231 0.595158 2.031252 5 1 0 3.463335 0.114918 2.411622 6 1 0 2.856873 1.532234 1.552265 7 1 0 1.929857 0.850266 2.889155 8 1 0 -1.611818 -0.114843 0.220138 9 1 0 -0.570477 -1.532161 0.072094 10 1 0 -0.907865 -0.850417 1.663647 11 1 0 1.553533 -1.228863 1.603522 12 1 0 2.454476 -0.630823 0.233702 13 1 0 0.665350 0.630755 -0.538979 14 1 0 0.285929 1.228919 1.056006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530187 0.000000 3 C 2.574395 1.545763 0.000000 4 C 3.758134 2.574394 1.530172 0.000000 5 H 4.601512 3.525150 2.182681 1.092943 0.000000 6 H 4.260507 2.846729 2.181203 1.093951 1.764958 7 H 3.773444 2.833023 2.174686 1.093587 1.766445 8 H 1.092943 2.182700 3.525156 4.601471 5.532862 9 H 1.093949 2.181211 2.846812 4.260587 4.945493 10 H 1.093596 2.174722 2.832942 3.773413 4.538583 11 H 2.552630 2.166652 1.095345 2.125894 2.471056 12 H 3.192208 2.177608 1.094033 2.178298 2.513417 13 H 2.178293 1.094036 2.177621 3.192233 4.098884 14 H 2.125919 1.095349 2.166677 2.552668 3.629683 6 7 8 9 10 6 H 0.000000 7 H 1.764005 0.000000 8 H 4.945364 4.538562 0.000000 9 H 4.829923 4.456845 1.764964 0.000000 10 H 4.456758 3.528011 1.766447 1.763987 0.000000 11 H 3.053684 2.473308 3.629633 2.636035 2.491048 12 H 2.565024 3.085495 4.098922 3.160517 3.660369 13 H 3.160497 3.660500 2.513497 2.564933 3.085521 14 H 2.635911 2.491247 2.470995 3.053700 2.473461 11 12 13 14 11 H 0.000000 12 H 1.745210 0.000000 13 H 2.972769 2.321548 0.000000 14 H 2.819094 2.972780 1.745204 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3438792 3.6956318 3.6292435 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5058723127 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.98D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003219 0.000525 -0.007473 Rot= 1.000000 -0.000040 -0.000001 0.000086 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504045185 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778489 -0.001900911 -0.004438025 2 6 -0.000904613 0.002718797 0.005219276 3 6 -0.003176961 -0.002723509 0.004239303 4 6 0.002697970 0.001902753 -0.003612005 5 1 0.000028382 -0.000002932 0.000012597 6 1 0.000191903 0.000236682 0.000281498 7 1 -0.000190732 -0.000267075 -0.000305063 8 1 -0.000028171 0.000002659 -0.000013414 9 1 -0.000337336 -0.000237406 0.000052003 10 1 0.000352057 0.000266767 -0.000071765 11 1 -0.000807154 -0.001113488 -0.001609345 12 1 0.001245185 0.001240793 0.000988462 13 1 -0.001571645 -0.001240310 -0.000227077 14 1 0.001722626 0.001117180 -0.000516446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005219276 RMS 0.001803658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065642 RMS 0.001032928 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00260 0.01231 0.03746 0.03988 Eigenvalues --- 0.04246 0.04564 0.04645 0.05059 0.05402 Eigenvalues --- 0.07192 0.07268 0.08775 0.12268 0.12284 Eigenvalues --- 0.12594 0.13941 0.14240 0.15122 0.16652 Eigenvalues --- 0.19248 0.22528 0.27382 0.29171 0.30298 Eigenvalues --- 0.32404 0.33230 0.33400 0.33656 0.33828 Eigenvalues --- 0.34066 0.34238 0.34278 0.34778 0.34896 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.68429623D-04 EMin= 2.57094485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01668076 RMS(Int)= 0.00027666 Iteration 2 RMS(Cart)= 0.00026479 RMS(Int)= 0.00008239 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008239 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89163 0.00014 0.00000 0.00005 0.00005 2.89168 R2 2.06536 0.00003 0.00000 0.00005 0.00005 2.06542 R3 2.06726 0.00013 0.00000 0.00009 0.00009 2.06735 R4 2.06660 -0.00019 0.00000 -0.00011 -0.00011 2.06648 R5 2.92107 0.00028 0.00000 0.00245 0.00245 2.92352 R6 2.06743 -0.00037 0.00000 -0.00050 -0.00050 2.06693 R7 2.06991 0.00032 0.00000 -0.00028 -0.00028 2.06963 R8 2.89161 0.00014 0.00000 0.00003 0.00003 2.89164 R9 2.06990 0.00031 0.00000 -0.00044 -0.00044 2.06946 R10 2.06742 -0.00037 0.00000 -0.00006 -0.00006 2.06737 R11 2.06536 0.00003 0.00000 0.00011 0.00011 2.06547 R12 2.06727 0.00013 0.00000 -0.00035 -0.00035 2.06691 R13 2.06658 -0.00019 0.00000 0.00018 0.00018 2.06676 A1 1.94678 0.00002 0.00000 0.00046 0.00046 1.94724 A2 1.94363 0.00069 0.00000 -0.00102 -0.00102 1.94261 A3 1.93495 -0.00071 0.00000 0.00053 0.00053 1.93548 A4 1.87833 -0.00023 0.00000 -0.00009 -0.00009 1.87824 A5 1.88107 0.00023 0.00000 0.00024 0.00024 1.88131 A6 1.87600 0.00001 0.00000 -0.00011 -0.00011 1.87589 A7 1.98333 0.00025 0.00000 -0.00026 -0.00042 1.98291 A8 1.93946 -0.00273 0.00000 -0.02679 -0.02675 1.91271 A9 1.86694 0.00261 0.00000 0.02604 0.02607 1.89301 A10 1.91953 0.00106 0.00000 0.00207 0.00187 1.92140 A11 1.90330 -0.00109 0.00000 0.00042 0.00025 1.90355 A12 1.84502 -0.00007 0.00000 -0.00030 -0.00010 1.84492 A13 1.98334 0.00024 0.00000 0.00090 0.00073 1.98408 A14 1.90327 -0.00109 0.00000 0.00007 -0.00011 1.90316 A15 1.91951 0.00106 0.00000 0.00169 0.00151 1.92103 A16 1.86692 0.00261 0.00000 0.02612 0.02613 1.89306 A17 1.93949 -0.00273 0.00000 -0.02698 -0.02693 1.91256 A18 1.84504 -0.00007 0.00000 -0.00073 -0.00053 1.84451 A19 1.94677 0.00002 0.00000 0.00014 0.00014 1.94692 A20 1.94363 0.00069 0.00000 -0.00078 -0.00078 1.94285 A21 1.93493 -0.00071 0.00000 0.00035 0.00035 1.93528 A22 1.87832 -0.00023 0.00000 0.00075 0.00075 1.87907 A23 1.88108 0.00023 0.00000 -0.00063 -0.00063 1.88045 A24 1.87604 0.00001 0.00000 0.00017 0.00017 1.87621 D1 3.13338 0.00027 0.00000 0.00928 0.00927 -3.14054 D2 -0.97380 -0.00031 0.00000 -0.00957 -0.00945 -0.98324 D3 1.03198 -0.00031 0.00000 -0.00896 -0.00907 1.02292 D4 -1.05096 0.00045 0.00000 0.00878 0.00877 -1.04219 D5 1.12506 -0.00012 0.00000 -0.01007 -0.00995 1.11510 D6 3.13083 -0.00013 0.00000 -0.00946 -0.00957 3.12127 D7 1.03696 0.00044 0.00000 0.00832 0.00830 1.04526 D8 -3.07021 -0.00013 0.00000 -0.01054 -0.01042 -3.08063 D9 -1.06444 -0.00014 0.00000 -0.00993 -0.01003 -1.07447 D10 -2.26195 -0.00407 0.00000 0.00000 0.00000 -2.26195 D11 -0.18122 -0.00136 0.00000 0.03368 0.03366 -0.14756 D12 1.83451 -0.00147 0.00000 0.03379 0.03381 1.86831 D13 1.83454 -0.00147 0.00000 0.03411 0.03414 1.86868 D14 -2.36792 0.00123 0.00000 0.06779 0.06780 -2.30012 D15 -0.35219 0.00112 0.00000 0.06790 0.06794 -0.28424 D16 -0.18119 -0.00136 0.00000 0.03309 0.03307 -0.14812 D17 1.89954 0.00134 0.00000 0.06677 0.06674 1.96627 D18 -2.36792 0.00123 0.00000 0.06687 0.06688 -2.30104 D19 3.13360 0.00026 0.00000 0.00889 0.00888 -3.14070 D20 -1.05076 0.00045 0.00000 0.00941 0.00941 -1.04135 D21 1.03719 0.00044 0.00000 0.00935 0.00934 1.04654 D22 1.03225 -0.00031 0.00000 -0.00968 -0.00979 1.02245 D23 3.13107 -0.00012 0.00000 -0.00916 -0.00927 3.12181 D24 -1.06416 -0.00013 0.00000 -0.00922 -0.00933 -1.07349 D25 -0.97356 -0.00031 0.00000 -0.00973 -0.00961 -0.98317 D26 1.12527 -0.00012 0.00000 -0.00920 -0.00908 1.11618 D27 -3.06997 -0.00013 0.00000 -0.00926 -0.00915 -3.07911 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.056008 0.001800 NO RMS Displacement 0.016663 0.001200 NO Predicted change in Energy=-2.405019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717305 -0.592883 0.622028 2 6 0 0.508005 0.315667 0.500763 3 6 0 1.804820 -0.314795 1.061280 4 6 0 2.557827 0.592889 2.036251 5 1 0 3.466972 0.114569 2.409497 6 1 0 2.849241 1.533281 1.559743 7 1 0 1.933479 0.841143 2.899208 8 1 0 -1.612909 -0.115974 0.215780 9 1 0 -0.569626 -1.533386 0.083074 10 1 0 -0.916463 -0.841533 1.668130 11 1 0 1.554342 -1.247093 1.578339 12 1 0 2.468367 -0.601197 0.239987 13 1 0 0.650799 0.601116 -0.545405 14 1 0 0.302745 1.248196 1.037159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530213 0.000000 3 C 2.575149 1.547060 0.000000 4 C 3.759332 2.576111 1.530189 0.000000 5 H 4.604748 3.526924 2.182840 1.092999 0.000000 6 H 4.256775 2.843486 2.180519 1.093763 1.765338 7 H 3.777384 2.839127 2.175023 1.093680 1.766161 8 H 1.092971 2.183072 3.526368 4.605609 5.538116 9 H 1.093996 2.180539 2.842507 4.256396 4.941874 10 H 1.093535 2.175079 2.837447 3.776741 4.547335 11 H 2.550078 2.167536 1.095111 2.145274 2.490602 12 H 3.208509 2.179831 1.094003 2.158798 2.493252 13 H 2.158760 1.093772 2.179930 3.209637 4.110839 14 H 2.145322 1.095199 2.167891 2.552060 3.630531 6 7 8 9 10 6 H 0.000000 7 H 1.764041 0.000000 8 H 4.943385 4.549035 0.000000 9 H 4.824277 4.453597 1.764967 0.000000 10 H 4.453315 3.531164 1.766577 1.763904 0.000000 11 H 3.067179 2.499833 3.628701 2.613239 2.505477 12 H 2.538271 3.072117 4.110089 3.181666 3.681633 13 H 3.183351 3.683508 2.493591 2.537819 3.072017 14 H 2.615150 2.508428 2.491054 3.067329 2.500312 11 12 13 14 11 H 0.000000 12 H 1.744651 0.000000 13 H 2.956781 2.316452 0.000000 14 H 2.843560 2.957305 1.744810 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3468535 3.6918468 3.6253625 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4673601569 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.82D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002190 0.001858 0.004942 Rot= 1.000000 -0.000134 -0.000009 0.000276 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504285811 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345791 -0.000748184 -0.001645216 2 6 -0.000091490 0.001080014 0.001829545 3 6 -0.001091775 -0.001138507 0.001096313 4 6 0.000764025 0.000601577 -0.001179608 5 1 -0.000010732 0.000016454 -0.000038452 6 1 0.000046485 0.000035728 -0.000004475 7 1 0.000014186 0.000035207 -0.000034084 8 1 0.000005981 0.000031617 0.000048408 9 1 -0.000011491 0.000063373 0.000039219 10 1 -0.000038302 -0.000001440 0.000041820 11 1 0.000020674 -0.000088622 -0.000016500 12 1 -0.000025659 0.000068114 0.000009326 13 1 0.000036460 -0.000020511 -0.000085756 14 1 0.000035845 0.000065180 -0.000060540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829545 RMS 0.000577098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001510314 RMS 0.000324682 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-04 DEPred=-2.41D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 9.3113D-01 4.9369D-01 Trust test= 1.00D+00 RLast= 1.65D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00260 0.01217 0.03769 0.03983 Eigenvalues --- 0.04229 0.04564 0.04642 0.05062 0.05399 Eigenvalues --- 0.07194 0.07268 0.08840 0.12269 0.12282 Eigenvalues --- 0.12594 0.13962 0.14235 0.15146 0.16640 Eigenvalues --- 0.19219 0.22567 0.27391 0.29169 0.30302 Eigenvalues --- 0.32402 0.33232 0.33403 0.33662 0.33827 Eigenvalues --- 0.34066 0.34242 0.34280 0.34775 0.34897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20428886D-06 EMin= 2.56975275D-03 Quartic linear search produced a step of 0.02995. Iteration 1 RMS(Cart)= 0.00151213 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89168 0.00003 0.00000 0.00001 0.00001 2.89170 R2 2.06542 -0.00001 0.00000 -0.00002 -0.00002 2.06539 R3 2.06735 -0.00008 0.00000 -0.00028 -0.00027 2.06708 R4 2.06648 0.00005 -0.00000 0.00017 0.00016 2.06665 R5 2.92352 -0.00011 0.00007 -0.00044 -0.00037 2.92315 R6 2.06693 0.00008 -0.00001 0.00034 0.00032 2.06725 R7 2.06963 0.00002 -0.00001 0.00006 0.00005 2.06968 R8 2.89164 0.00001 0.00000 0.00004 0.00004 2.89168 R9 2.06946 0.00006 -0.00001 0.00014 0.00013 2.06959 R10 2.06737 -0.00004 -0.00000 -0.00007 -0.00007 2.06730 R11 2.06547 -0.00003 0.00000 -0.00008 -0.00007 2.06540 R12 2.06691 0.00005 -0.00001 0.00015 0.00014 2.06706 R13 2.06676 -0.00003 0.00001 -0.00008 -0.00008 2.06668 A1 1.94724 -0.00003 0.00001 -0.00044 -0.00043 1.94682 A2 1.94261 0.00001 -0.00003 0.00014 0.00011 1.94272 A3 1.93548 0.00002 0.00002 0.00024 0.00026 1.93573 A4 1.87824 0.00002 -0.00000 0.00037 0.00037 1.87861 A5 1.88131 -0.00002 0.00001 -0.00046 -0.00046 1.88086 A6 1.87589 -0.00001 -0.00000 0.00015 0.00015 1.87604 A7 1.98291 0.00010 -0.00001 0.00080 0.00079 1.98369 A8 1.91271 -0.00062 -0.00080 -0.00003 -0.00083 1.91188 A9 1.89301 0.00060 0.00078 0.00012 0.00090 1.89391 A10 1.92140 -0.00004 0.00006 -0.00100 -0.00095 1.92045 A11 1.90355 -0.00004 0.00001 0.00049 0.00049 1.90404 A12 1.84492 0.00000 -0.00000 -0.00045 -0.00045 1.84448 A13 1.98408 -0.00008 0.00002 -0.00050 -0.00049 1.98359 A14 1.90316 0.00003 -0.00000 0.00089 0.00088 1.90403 A15 1.92103 0.00002 0.00005 -0.00049 -0.00046 1.92057 A16 1.89306 0.00063 0.00078 0.00007 0.00085 1.89391 A17 1.91256 -0.00057 -0.00081 0.00007 -0.00074 1.91182 A18 1.84451 -0.00002 -0.00002 0.00003 0.00002 1.84453 A19 1.94692 -0.00002 0.00000 -0.00008 -0.00008 1.94684 A20 1.94285 0.00003 -0.00002 -0.00008 -0.00010 1.94275 A21 1.93528 0.00003 0.00001 0.00043 0.00044 1.93571 A22 1.87907 -0.00002 0.00002 -0.00041 -0.00039 1.87868 A23 1.88045 0.00002 -0.00002 0.00032 0.00030 1.88075 A24 1.87621 -0.00003 0.00001 -0.00019 -0.00018 1.87603 D1 -3.14054 0.00027 0.00028 -0.00241 -0.00213 3.14052 D2 -0.98324 -0.00017 -0.00028 -0.00315 -0.00343 -0.98668 D3 1.02292 -0.00017 -0.00027 -0.00364 -0.00392 1.01900 D4 -1.04219 0.00029 0.00026 -0.00214 -0.00187 -1.04407 D5 1.11510 -0.00016 -0.00030 -0.00288 -0.00318 1.11193 D6 3.12127 -0.00016 -0.00029 -0.00337 -0.00366 3.11761 D7 1.04526 0.00031 0.00025 -0.00169 -0.00144 1.04382 D8 -3.08063 -0.00014 -0.00031 -0.00243 -0.00274 -3.08337 D9 -1.07447 -0.00014 -0.00030 -0.00292 -0.00323 -1.07770 D10 -2.26195 -0.00151 0.00000 0.00000 0.00000 -2.26195 D11 -0.14756 -0.00074 0.00101 0.00039 0.00140 -0.14616 D12 1.86831 -0.00073 0.00101 0.00065 0.00167 1.86998 D13 1.86868 -0.00075 0.00102 0.00022 0.00124 1.86992 D14 -2.30012 0.00003 0.00203 0.00061 0.00264 -2.29748 D15 -0.28424 0.00004 0.00204 0.00087 0.00291 -0.28133 D16 -0.14812 -0.00070 0.00099 0.00104 0.00203 -0.14609 D17 1.96627 0.00007 0.00200 0.00143 0.00343 1.96970 D18 -2.30104 0.00008 0.00200 0.00169 0.00370 -2.29734 D19 -3.14070 0.00031 0.00027 -0.00189 -0.00162 3.14086 D20 -1.04135 0.00028 0.00028 -0.00252 -0.00224 -1.04359 D21 1.04654 0.00028 0.00028 -0.00253 -0.00225 1.04428 D22 1.02245 -0.00013 -0.00029 -0.00274 -0.00303 1.01942 D23 3.12181 -0.00016 -0.00028 -0.00337 -0.00365 3.11815 D24 -1.07349 -0.00015 -0.00028 -0.00338 -0.00366 -1.07715 D25 -0.98317 -0.00015 -0.00029 -0.00284 -0.00313 -0.98630 D26 1.11618 -0.00018 -0.00027 -0.00348 -0.00375 1.11244 D27 -3.07911 -0.00017 -0.00027 -0.00349 -0.00376 -3.08287 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003915 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-7.962681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717638 -0.593029 0.622196 2 6 0 0.508094 0.315026 0.501423 3 6 0 1.805013 -0.315135 1.061506 4 6 0 2.557443 0.593076 2.036463 5 1 0 3.465983 0.114654 2.410936 6 1 0 2.850217 1.532722 1.559146 7 1 0 1.932512 0.843071 2.898444 8 1 0 -1.613149 -0.114359 0.217852 9 1 0 -0.571180 -1.532524 0.081446 10 1 0 -0.916414 -0.843334 1.668066 11 1 0 1.555962 -1.248529 1.577420 12 1 0 2.468862 -0.599461 0.239786 13 1 0 0.651222 0.599276 -0.545203 14 1 0 0.303367 1.248544 1.036353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530219 0.000000 3 C 2.575653 1.546866 0.000000 4 C 3.759409 2.575557 1.530209 0.000000 5 H 4.604682 3.526400 2.182774 1.092960 0.000000 6 H 4.257497 2.843783 2.180521 1.093839 1.765115 7 H 3.777166 2.837870 2.175325 1.093639 1.766292 8 H 1.092959 2.182764 3.526457 4.604525 5.537115 9 H 1.093851 2.180517 2.844090 4.257763 4.943521 10 H 1.093622 2.175335 2.837795 3.777126 4.546977 11 H 2.551743 2.168064 1.095180 2.145971 2.490220 12 H 3.209372 2.179301 1.093965 2.158249 2.493612 13 H 2.158284 1.093942 2.179196 3.209162 4.110535 14 H 2.146012 1.095225 2.168101 2.551611 3.630058 6 7 8 9 10 6 H 0.000000 7 H 1.763950 0.000000 8 H 4.943034 4.546862 0.000000 9 H 4.825483 4.455042 1.765077 0.000000 10 H 4.454775 3.531880 1.766342 1.763953 0.000000 11 H 3.067700 2.502336 3.630156 2.615974 2.506999 12 H 2.536206 3.071975 4.110793 3.183950 3.682330 13 H 3.183580 3.682369 2.493773 2.536045 3.071998 14 H 2.615437 2.507170 2.490077 3.067738 2.502575 11 12 13 14 11 H 0.000000 12 H 1.744690 0.000000 13 H 2.956090 2.314518 0.000000 14 H 2.845543 2.956181 1.744669 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3479539 3.6916606 3.6252622 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4667584208 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.81D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000089 -0.000420 0.000321 Rot= 1.000000 0.000027 0.000008 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504286597 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320104 -0.000611688 -0.001435796 2 6 -0.000111001 0.001105266 0.001501928 3 6 -0.001001359 -0.001083131 0.001111244 4 6 0.000813257 0.000604976 -0.001183439 5 1 0.000002442 0.000001404 -0.000002794 6 1 0.000001969 0.000000934 -0.000002669 7 1 0.000000419 -0.000001450 -0.000005599 8 1 -0.000002209 0.000000592 0.000003917 9 1 0.000000805 0.000001159 0.000006083 10 1 -0.000005222 -0.000001577 0.000006534 11 1 -0.000005068 -0.000007058 0.000004729 12 1 -0.000012207 0.000004321 0.000004486 13 1 -0.000005432 -0.000001184 -0.000005571 14 1 0.000003501 -0.000012564 -0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501928 RMS 0.000531558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427069 RMS 0.000304867 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 65 out of 101 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= -7.86D-07 DEPred=-7.96D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.50D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00257 0.00266 0.01200 0.03770 0.03988 Eigenvalues --- 0.04230 0.04564 0.04642 0.05030 0.05398 Eigenvalues --- 0.07228 0.07267 0.08845 0.12254 0.12284 Eigenvalues --- 0.12611 0.14009 0.14206 0.15146 0.16643 Eigenvalues --- 0.19401 0.22532 0.27408 0.29169 0.30333 Eigenvalues --- 0.32402 0.33221 0.33384 0.33660 0.33837 Eigenvalues --- 0.34066 0.34214 0.34290 0.34588 0.34897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07272300D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96850 0.03150 Iteration 1 RMS(Cart)= 0.00011406 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89170 0.00000 -0.00000 0.00000 0.00000 2.89170 R2 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 R3 2.06708 -0.00000 0.00001 -0.00002 -0.00001 2.06707 R4 2.06665 0.00001 -0.00001 0.00003 0.00003 2.06667 R5 2.92315 0.00000 0.00001 -0.00001 0.00000 2.92316 R6 2.06725 0.00000 -0.00001 0.00002 0.00001 2.06726 R7 2.06968 -0.00001 -0.00000 -0.00003 -0.00004 2.06964 R8 2.89168 0.00000 -0.00000 -0.00000 -0.00001 2.89167 R9 2.06959 0.00001 -0.00000 0.00003 0.00003 2.06962 R10 2.06730 -0.00001 0.00000 -0.00004 -0.00003 2.06726 R11 2.06540 0.00000 0.00000 -0.00000 -0.00000 2.06539 R12 2.06706 0.00000 -0.00000 0.00001 0.00001 2.06707 R13 2.06668 -0.00001 0.00000 -0.00002 -0.00001 2.06666 A1 1.94682 0.00000 0.00001 0.00001 0.00002 1.94683 A2 1.94272 0.00000 -0.00000 0.00001 0.00001 1.94273 A3 1.93573 0.00000 -0.00001 0.00002 0.00001 1.93574 A4 1.87861 0.00000 -0.00001 0.00005 0.00004 1.87865 A5 1.88086 -0.00000 0.00001 -0.00007 -0.00005 1.88080 A6 1.87604 -0.00000 -0.00000 -0.00002 -0.00003 1.87601 A7 1.98369 -0.00000 -0.00002 -0.00000 -0.00003 1.98367 A8 1.91188 -0.00057 0.00003 -0.00007 -0.00005 1.91183 A9 1.89391 0.00057 -0.00003 0.00003 0.00000 1.89391 A10 1.92045 0.00003 0.00003 0.00002 0.00005 1.92050 A11 1.90404 -0.00002 -0.00002 0.00002 0.00000 1.90404 A12 1.84448 -0.00000 0.00001 0.00001 0.00003 1.84450 A13 1.98359 0.00001 0.00002 0.00007 0.00008 1.98367 A14 1.90403 -0.00002 -0.00003 -0.00001 -0.00004 1.90399 A15 1.92057 0.00001 0.00001 -0.00010 -0.00008 1.92049 A16 1.89391 0.00057 -0.00003 0.00002 -0.00000 1.89391 A17 1.91182 -0.00056 0.00002 0.00000 0.00002 1.91184 A18 1.84453 0.00000 -0.00000 0.00002 0.00002 1.84455 A19 1.94684 0.00000 0.00000 -0.00001 -0.00000 1.94684 A20 1.94275 -0.00000 0.00000 -0.00002 -0.00002 1.94273 A21 1.93571 -0.00000 -0.00001 0.00001 -0.00000 1.93571 A22 1.87868 -0.00000 0.00001 -0.00004 -0.00002 1.87866 A23 1.88075 0.00000 -0.00001 0.00005 0.00004 1.88079 A24 1.87603 0.00000 0.00001 0.00000 0.00001 1.87604 D1 3.14052 0.00026 0.00007 0.00010 0.00017 3.14069 D2 -0.98668 -0.00014 0.00011 0.00007 0.00018 -0.98650 D3 1.01900 -0.00013 0.00012 0.00006 0.00019 1.01919 D4 -1.04407 0.00027 0.00006 0.00018 0.00024 -1.04383 D5 1.11193 -0.00013 0.00010 0.00015 0.00025 1.11218 D6 3.11761 -0.00013 0.00012 0.00014 0.00026 3.11786 D7 1.04382 0.00026 0.00005 0.00017 0.00022 1.04404 D8 -3.08337 -0.00013 0.00009 0.00014 0.00023 -3.08315 D9 -1.07770 -0.00013 0.00010 0.00013 0.00023 -1.07746 D10 -2.26195 -0.00143 -0.00000 0.00000 0.00000 -2.26195 D11 -0.14616 -0.00070 -0.00004 0.00006 0.00002 -0.14614 D12 1.86998 -0.00071 -0.00005 0.00002 -0.00003 1.86995 D13 1.86992 -0.00070 -0.00004 0.00008 0.00004 1.86996 D14 -2.29748 0.00002 -0.00008 0.00015 0.00006 -2.29741 D15 -0.28133 0.00002 -0.00009 0.00011 0.00001 -0.28132 D16 -0.14609 -0.00070 -0.00006 0.00005 -0.00001 -0.14610 D17 1.96970 0.00002 -0.00011 0.00011 0.00001 1.96970 D18 -2.29734 0.00002 -0.00012 0.00007 -0.00004 -2.29739 D19 3.14086 0.00027 0.00005 0.00005 0.00010 3.14096 D20 -1.04359 0.00027 0.00007 -0.00002 0.00005 -1.04354 D21 1.04428 0.00027 0.00007 -0.00002 0.00005 1.04434 D22 1.01942 -0.00013 0.00010 0.00000 0.00010 1.01952 D23 3.11815 -0.00013 0.00012 -0.00006 0.00006 3.11821 D24 -1.07715 -0.00013 0.00012 -0.00006 0.00005 -1.07710 D25 -0.98630 -0.00014 0.00010 -0.00003 0.00007 -0.98623 D26 1.11244 -0.00014 0.00012 -0.00009 0.00003 1.11246 D27 -3.08287 -0.00014 0.00012 -0.00010 0.00002 -3.08285 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.674526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5302 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5469 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5443 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3097 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9094 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6362 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7651 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4891 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6573 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.5426 -DE/DX = -0.0006 ! ! A9 A(1,2,14) 108.5129 -DE/DX = 0.0006 ! ! A10 A(3,2,13) 110.0337 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0933 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6807 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6513 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.093 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.0406 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.513 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 109.5392 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.684 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5457 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3115 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9083 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6404 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7593 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4885 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9383 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -56.5323 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 58.3846 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -59.8207 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 63.7087 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 178.6257 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.8063 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -176.6643 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -61.7474 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -129.6002 -DE/DX = -0.0014 ! ! D11 D(1,2,3,11) -8.3744 -DE/DX = -0.0007 ! ! D12 D(1,2,3,12) 107.1421 -DE/DX = -0.0007 ! ! D13 D(13,2,3,4) 107.1385 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) -131.6357 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -16.1193 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -8.3704 -DE/DX = -0.0007 ! ! D17 D(14,2,3,11) 112.8554 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -131.6281 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9579 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -59.7935 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 59.8331 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 58.4085 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 178.6571 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -61.7164 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.5106 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 63.738 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -176.6355 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00918503 RMS(Int)= 0.00636931 Iteration 2 RMS(Cart)= 0.00006031 RMS(Int)= 0.00636922 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636922 Iteration 1 RMS(Cart)= 0.00605256 RMS(Int)= 0.00418855 Iteration 2 RMS(Cart)= 0.00398598 RMS(Int)= 0.00463617 Iteration 3 RMS(Cart)= 0.00262390 RMS(Int)= 0.00532896 Iteration 4 RMS(Cart)= 0.00172679 RMS(Int)= 0.00589922 Iteration 5 RMS(Cart)= 0.00113620 RMS(Int)= 0.00631012 Iteration 6 RMS(Cart)= 0.00074751 RMS(Int)= 0.00659287 Iteration 7 RMS(Cart)= 0.00049176 RMS(Int)= 0.00678353 Iteration 8 RMS(Cart)= 0.00032349 RMS(Int)= 0.00691079 Iteration 9 RMS(Cart)= 0.00021279 RMS(Int)= 0.00699525 Iteration 10 RMS(Cart)= 0.00013997 RMS(Int)= 0.00705112 Iteration 11 RMS(Cart)= 0.00009207 RMS(Int)= 0.00708800 Iteration 12 RMS(Cart)= 0.00006056 RMS(Int)= 0.00711231 Iteration 13 RMS(Cart)= 0.00003984 RMS(Int)= 0.00712833 Iteration 14 RMS(Cart)= 0.00002620 RMS(Int)= 0.00713887 Iteration 15 RMS(Cart)= 0.00001723 RMS(Int)= 0.00714581 Iteration 16 RMS(Cart)= 0.00001134 RMS(Int)= 0.00715038 Iteration 17 RMS(Cart)= 0.00000746 RMS(Int)= 0.00715339 Iteration 18 RMS(Cart)= 0.00000490 RMS(Int)= 0.00715536 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715666 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715752 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715808 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712038 -0.586176 0.638303 2 6 0 0.517073 0.310841 0.475858 3 6 0 1.817428 -0.310854 1.037445 4 6 0 2.541916 0.586188 2.043492 5 1 0 3.447561 0.109402 2.426963 6 1 0 2.834919 1.537167 1.589244 7 1 0 1.897876 0.814444 2.897437 8 1 0 -1.612164 -0.109283 0.242178 9 1 0 -0.582393 -1.537072 0.113379 10 1 0 -0.891942 -0.814633 1.692608 11 1 0 1.573997 -1.244240 1.556080 12 1 0 2.481838 -0.593424 0.215596 13 1 0 0.659790 0.593341 -0.571305 14 1 0 0.306434 1.244299 1.008555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530274 0.000000 3 C 2.575522 1.546870 0.000000 4 C 3.733257 2.575516 1.530260 0.000000 5 H 4.580982 3.526351 2.182822 1.092963 0.000000 6 H 4.241907 2.848844 2.180585 1.093871 1.765111 7 H 3.725194 2.832716 2.175394 1.093669 1.766339 8 H 1.092963 2.182833 3.526355 4.580916 5.515607 9 H 1.093872 2.180595 2.848974 4.242036 4.929917 10 H 1.093672 2.175430 2.832617 3.725157 4.497155 11 H 2.549768 2.168466 1.095195 2.127182 2.470026 12 H 3.221735 2.178470 1.093948 2.176303 2.513310 13 H 2.176309 1.093949 2.178479 3.221740 4.122557 14 H 2.127207 1.095208 2.168511 2.549820 3.628575 6 7 8 9 10 6 H 0.000000 7 H 1.764015 0.000000 8 H 4.929698 4.497116 0.000000 9 H 4.827747 4.408213 1.765105 0.000000 10 H 4.408076 3.447983 1.766348 1.764002 0.000000 11 H 3.054055 2.478370 3.628510 2.610968 2.506802 12 H 2.559491 3.084700 4.122615 3.207870 3.689565 13 H 3.207797 3.689704 2.513405 2.559388 3.084731 14 H 2.610787 2.507058 2.469926 3.054075 2.478555 11 12 13 14 11 H 0.000000 12 H 1.744888 0.000000 13 H 2.956052 2.312463 0.000000 14 H 2.845932 2.956077 1.744868 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8938892 3.7095464 3.6669058 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5413532143 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.30D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003189 0.000570 -0.007364 Rot= 1.000000 -0.000047 0.000000 0.000093 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503820044 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653373 -0.001848755 -0.003992487 2 6 -0.000753719 0.002590884 0.004762583 3 6 -0.002945652 -0.002590302 0.003816418 4 6 0.002453770 0.001851448 -0.003208899 5 1 0.000021474 -0.000004325 0.000015285 6 1 0.000182596 0.000230848 0.000285972 7 1 -0.000180874 -0.000260036 -0.000309276 8 1 -0.000026249 0.000004360 -0.000004877 9 1 -0.000334514 -0.000231600 0.000063787 10 1 0.000347307 0.000259328 -0.000079366 11 1 -0.000780913 -0.001096105 -0.001648486 12 1 0.001206007 0.001251211 0.001032835 13 1 -0.001577717 -0.001252648 -0.000170128 14 1 0.001735112 0.001095693 -0.000563362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762583 RMS 0.001671940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003656908 RMS 0.000960363 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00266 0.01202 0.03749 0.03990 Eigenvalues --- 0.04245 0.04563 0.04642 0.05027 0.05401 Eigenvalues --- 0.07227 0.07268 0.08846 0.12256 0.12284 Eigenvalues --- 0.12611 0.13985 0.14208 0.15148 0.16653 Eigenvalues --- 0.19434 0.22495 0.27406 0.29172 0.30340 Eigenvalues --- 0.32402 0.33221 0.33382 0.33658 0.33836 Eigenvalues --- 0.34066 0.34213 0.34289 0.34587 0.34896 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77971924D-04 EMin= 2.56549157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01692312 RMS(Int)= 0.00029065 Iteration 2 RMS(Cart)= 0.00027899 RMS(Int)= 0.00008613 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008613 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000220 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89180 0.00013 0.00000 0.00003 0.00003 2.89183 R2 2.06540 0.00003 0.00000 0.00002 0.00002 2.06542 R3 2.06712 0.00013 0.00000 -0.00035 -0.00035 2.06677 R4 2.06674 -0.00019 0.00000 0.00034 0.00034 2.06708 R5 2.92316 0.00021 0.00000 0.00175 0.00175 2.92491 R6 2.06726 -0.00037 0.00000 -0.00003 -0.00003 2.06724 R7 2.06964 0.00033 0.00000 -0.00052 -0.00052 2.06912 R8 2.89177 0.00012 0.00000 -0.00002 -0.00002 2.89175 R9 2.06962 0.00033 0.00000 0.00004 0.00004 2.06966 R10 2.06726 -0.00037 0.00000 -0.00052 -0.00052 2.06674 R11 2.06540 0.00003 0.00000 -0.00001 -0.00001 2.06539 R12 2.06712 0.00013 0.00000 -0.00007 -0.00007 2.06704 R13 2.06673 -0.00019 0.00000 -0.00005 -0.00005 2.06668 A1 1.94684 0.00002 0.00000 0.00014 0.00014 1.94698 A2 1.94274 0.00069 0.00000 -0.00069 -0.00069 1.94205 A3 1.93575 -0.00070 0.00000 0.00085 0.00085 1.93660 A4 1.87862 -0.00023 0.00000 0.00075 0.00075 1.87937 A5 1.88080 0.00022 0.00000 -0.00087 -0.00087 1.87992 A6 1.87603 0.00000 0.00000 -0.00020 -0.00020 1.87583 A7 1.98348 0.00021 0.00000 0.00026 0.00009 1.98356 A8 1.93668 -0.00256 0.00000 -0.02761 -0.02757 1.90911 A9 1.86868 0.00246 0.00000 0.02655 0.02657 1.89525 A10 1.91946 0.00106 0.00000 0.00173 0.00152 1.92098 A11 1.90461 -0.00109 0.00000 0.00064 0.00045 1.90506 A12 1.84479 -0.00006 0.00000 -0.00047 -0.00026 1.84453 A13 1.98349 0.00020 0.00000 0.00095 0.00077 1.98426 A14 1.90456 -0.00109 0.00000 0.00030 0.00011 1.90467 A15 1.91945 0.00106 0.00000 0.00071 0.00053 1.91997 A16 1.86868 0.00246 0.00000 0.02650 0.02652 1.89519 A17 1.93669 -0.00255 0.00000 -0.02696 -0.02692 1.90977 A18 1.84484 -0.00006 0.00000 -0.00045 -0.00024 1.84460 A19 1.94684 0.00002 0.00000 0.00001 0.00001 1.94685 A20 1.94274 0.00068 0.00000 -0.00098 -0.00098 1.94176 A21 1.93572 -0.00070 0.00000 0.00080 0.00080 1.93651 A22 1.87863 -0.00023 0.00000 0.00007 0.00007 1.87870 A23 1.88079 0.00023 0.00000 0.00007 0.00007 1.88086 A24 1.87605 0.00001 0.00000 0.00005 0.00005 1.87611 D1 3.12903 0.00019 0.00000 0.00823 0.00822 3.13724 D2 -0.98035 -0.00027 0.00000 -0.01123 -0.01111 -0.99145 D3 1.02471 -0.00028 0.00000 -0.01105 -0.01116 1.01354 D4 -1.05551 0.00038 0.00000 0.00881 0.00880 -1.04672 D5 1.11830 -0.00008 0.00000 -0.01066 -0.01053 1.10777 D6 3.12335 -0.00009 0.00000 -0.01047 -0.01059 3.11277 D7 1.03238 0.00037 0.00000 0.00867 0.00866 1.04104 D8 -3.07699 -0.00009 0.00000 -0.01079 -0.01067 -3.08766 D9 -1.07194 -0.00010 0.00000 -0.01061 -0.01072 -1.08266 D10 -2.19912 -0.00366 0.00000 0.00000 0.00000 -2.19912 D11 -0.11518 -0.00116 0.00000 0.03442 0.03441 -0.08078 D12 1.90100 -0.00126 0.00000 0.03446 0.03447 1.93547 D13 1.90101 -0.00126 0.00000 0.03504 0.03506 1.93607 D14 -2.29824 0.00123 0.00000 0.06946 0.06947 -2.22877 D15 -0.28206 0.00113 0.00000 0.06949 0.06953 -0.21253 D16 -0.11515 -0.00116 0.00000 0.03427 0.03426 -0.08088 D17 1.96879 0.00133 0.00000 0.06869 0.06867 2.03746 D18 -2.29822 0.00123 0.00000 0.06873 0.06873 -2.22948 D19 3.12929 0.00019 0.00000 0.00797 0.00797 3.13727 D20 -1.05523 0.00038 0.00000 0.00739 0.00739 -1.04784 D21 1.03268 0.00037 0.00000 0.00734 0.00734 1.04001 D22 1.02503 -0.00027 0.00000 -0.01127 -0.01138 1.01365 D23 3.12370 -0.00009 0.00000 -0.01185 -0.01197 3.11173 D24 -1.07158 -0.00009 0.00000 -0.01190 -0.01202 -1.08360 D25 -0.98008 -0.00027 0.00000 -0.01179 -0.01167 -0.99175 D26 1.11859 -0.00009 0.00000 -0.01237 -0.01225 1.10633 D27 -3.07669 -0.00009 0.00000 -0.01243 -0.01231 -3.08900 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.059260 0.001800 NO RMS Displacement 0.016905 0.001200 NO Predicted change in Energy=-2.458557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715008 -0.584036 0.642092 2 6 0 0.514935 0.311981 0.480281 3 6 0 1.815491 -0.311394 1.042093 4 6 0 2.541399 0.583770 2.048771 5 1 0 3.450726 0.108733 2.425634 6 1 0 2.828598 1.537392 1.596452 7 1 0 1.901072 0.806572 2.906904 8 1 0 -1.613226 -0.109698 0.238606 9 1 0 -0.581881 -1.537986 0.124008 10 1 0 -0.901204 -0.806212 1.696836 11 1 0 1.576145 -1.262414 1.529709 12 1 0 2.494734 -0.562065 0.222392 13 1 0 0.644993 0.562679 -0.576567 14 1 0 0.323519 1.262678 0.988622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530291 0.000000 3 C 2.576385 1.547797 0.000000 4 C 3.734529 2.576934 1.530249 0.000000 5 H 4.584134 3.527687 2.182816 1.092960 0.000000 6 H 4.238916 2.846139 2.179842 1.093833 1.765121 7 H 3.729215 2.838044 2.175935 1.093641 1.766360 8 H 1.092974 2.182954 3.527374 4.584594 5.520363 9 H 1.093688 2.179981 2.845136 4.238094 4.926569 10 H 1.093853 2.176192 2.837950 3.729266 4.506391 11 H 2.549008 2.169375 1.095215 2.146983 2.489333 12 H 3.237140 2.179465 1.093671 2.156566 2.493625 13 H 2.156314 1.093934 2.180396 3.238703 4.134176 14 H 2.146853 1.094931 2.169456 2.550259 3.629878 6 7 8 9 10 6 H 0.000000 7 H 1.763997 0.000000 8 H 4.928129 4.506623 0.000000 9 H 4.822594 4.405283 1.765450 0.000000 10 H 4.406130 3.452259 1.765939 1.763873 0.000000 11 H 3.067900 2.506581 3.628745 2.590176 2.524541 12 H 2.531250 3.071190 4.132824 3.229189 3.710254 13 H 3.231131 3.711036 2.493221 2.531564 3.071310 14 H 2.592363 2.525176 2.489361 3.067740 2.506356 11 12 13 14 11 H 0.000000 12 H 1.744526 0.000000 13 H 2.938436 2.307580 0.000000 14 H 2.870181 2.937851 1.744466 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.9020646 3.7055857 3.6629466 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5059338367 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.13D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002057 0.001764 0.004998 Rot= 1.000000 -0.000159 0.000011 0.000265 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504064750 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151612 -0.000465183 -0.000841374 2 6 -0.000067187 0.000809932 0.001131050 3 6 -0.000936540 -0.000966552 0.000867171 4 6 0.000609546 0.000572141 -0.000972622 5 1 -0.000018419 -0.000018060 0.000030220 6 1 -0.000015282 -0.000021173 0.000022797 7 1 -0.000002384 0.000005404 0.000039835 8 1 0.000010952 -0.000010233 -0.000040882 9 1 -0.000007973 -0.000018976 -0.000056231 10 1 0.000043824 0.000005070 -0.000065716 11 1 0.000034770 0.000034368 -0.000089558 12 1 0.000126195 0.000001711 -0.000061807 13 1 0.000052290 -0.000048397 0.000034703 14 1 0.000018595 0.000119948 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131050 RMS 0.000412963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050650 RMS 0.000227644 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-04 DEPred=-2.46D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 9.3113D-01 5.0848D-01 Trust test= 9.95D-01 RLast= 1.69D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00265 0.01204 0.03772 0.03987 Eigenvalues --- 0.04228 0.04565 0.04641 0.05030 0.05397 Eigenvalues --- 0.07228 0.07267 0.08847 0.12253 0.12286 Eigenvalues --- 0.12612 0.14008 0.14207 0.15141 0.16640 Eigenvalues --- 0.19406 0.22541 0.27411 0.29170 0.30343 Eigenvalues --- 0.32406 0.33221 0.33382 0.33659 0.33837 Eigenvalues --- 0.34066 0.34214 0.34293 0.34603 0.34897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58927511D-07 EMin= 2.56603065D-03 Quartic linear search produced a step of 0.02616. Iteration 1 RMS(Cart)= 0.00110099 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89183 0.00002 0.00000 0.00005 0.00005 2.89188 R2 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R3 2.06677 0.00004 -0.00001 0.00013 0.00013 2.06690 R4 2.06708 -0.00007 0.00001 -0.00022 -0.00021 2.06687 R5 2.92491 -0.00007 0.00005 -0.00022 -0.00018 2.92473 R6 2.06724 -0.00004 -0.00000 -0.00009 -0.00009 2.06714 R7 2.06912 0.00010 -0.00001 0.00026 0.00024 2.06936 R8 2.89175 0.00001 -0.00000 0.00007 0.00007 2.89182 R9 2.06966 -0.00008 0.00000 -0.00026 -0.00026 2.06940 R10 2.06674 0.00012 -0.00001 0.00041 0.00040 2.06714 R11 2.06539 0.00000 -0.00000 0.00003 0.00003 2.06542 R12 2.06704 -0.00003 -0.00000 -0.00013 -0.00013 2.06692 R13 2.06668 0.00003 -0.00000 0.00010 0.00010 2.06679 A1 1.94698 -0.00001 0.00000 -0.00005 -0.00004 1.94693 A2 1.94205 -0.00001 -0.00002 -0.00028 -0.00030 1.94175 A3 1.93660 -0.00002 0.00002 0.00009 0.00011 1.93671 A4 1.87937 -0.00002 0.00002 -0.00039 -0.00037 1.87900 A5 1.87992 0.00003 -0.00002 0.00048 0.00046 1.88038 A6 1.87583 0.00002 -0.00001 0.00016 0.00016 1.87599 A7 1.98356 0.00002 0.00000 0.00022 0.00021 1.98378 A8 1.90911 -0.00038 -0.00072 0.00038 -0.00034 1.90877 A9 1.89525 0.00043 0.00070 0.00012 0.00082 1.89607 A10 1.92098 -0.00004 0.00004 -0.00089 -0.00086 1.92012 A11 1.90506 -0.00002 0.00001 0.00019 0.00020 1.90526 A12 1.84453 -0.00000 -0.00001 -0.00003 -0.00003 1.84451 A13 1.98426 -0.00012 0.00002 -0.00066 -0.00064 1.98362 A14 1.90467 0.00002 0.00000 0.00066 0.00066 1.90532 A15 1.91997 0.00009 0.00001 0.00018 0.00019 1.92016 A16 1.89519 0.00048 0.00069 0.00022 0.00091 1.89611 A17 1.90977 -0.00042 -0.00070 -0.00021 -0.00091 1.90886 A18 1.84460 -0.00003 -0.00001 -0.00015 -0.00015 1.84445 A19 1.94685 -0.00001 0.00000 0.00002 0.00002 1.94687 A20 1.94176 0.00001 -0.00003 -0.00003 -0.00005 1.94171 A21 1.93651 0.00002 0.00002 0.00013 0.00015 1.93666 A22 1.87870 0.00001 0.00000 0.00021 0.00022 1.87891 A23 1.88086 -0.00002 0.00000 -0.00036 -0.00035 1.88050 A24 1.87611 -0.00001 0.00000 0.00001 0.00001 1.87612 D1 3.13724 0.00022 0.00021 -0.00157 -0.00136 3.13588 D2 -0.99145 -0.00011 -0.00029 -0.00229 -0.00258 -0.99403 D3 1.01354 -0.00008 -0.00029 -0.00205 -0.00235 1.01120 D4 -1.04672 0.00019 0.00023 -0.00229 -0.00206 -1.04878 D5 1.10777 -0.00014 -0.00028 -0.00301 -0.00328 1.10449 D6 3.11277 -0.00011 -0.00028 -0.00277 -0.00305 3.10972 D7 1.04104 0.00020 0.00023 -0.00221 -0.00199 1.03905 D8 -3.08766 -0.00013 -0.00028 -0.00293 -0.00321 -3.09087 D9 -1.08266 -0.00010 -0.00028 -0.00269 -0.00297 -1.08564 D10 -2.19912 -0.00105 0.00000 0.00000 0.00000 -2.19912 D11 -0.08078 -0.00050 0.00090 0.00032 0.00122 -0.07956 D12 1.93547 -0.00048 0.00090 0.00061 0.00151 1.93698 D13 1.93607 -0.00053 0.00092 0.00002 0.00094 1.93701 D14 -2.22877 0.00002 0.00182 0.00034 0.00216 -2.22662 D15 -0.21253 0.00004 0.00182 0.00063 0.00245 -0.21007 D16 -0.08088 -0.00050 0.00090 0.00044 0.00134 -0.07955 D17 2.03746 0.00005 0.00180 0.00076 0.00255 2.04001 D18 -2.22948 0.00007 0.00180 0.00105 0.00285 -2.22663 D19 3.13727 0.00018 0.00021 -0.00076 -0.00055 3.13671 D20 -1.04784 0.00019 0.00019 -0.00049 -0.00030 -1.04814 D21 1.04001 0.00020 0.00019 -0.00041 -0.00022 1.03979 D22 1.01365 -0.00011 -0.00030 -0.00133 -0.00163 1.01202 D23 3.11173 -0.00009 -0.00031 -0.00106 -0.00137 3.11036 D24 -1.08360 -0.00009 -0.00031 -0.00098 -0.00129 -1.08490 D25 -0.99175 -0.00011 -0.00031 -0.00115 -0.00146 -0.99321 D26 1.10633 -0.00010 -0.00032 -0.00089 -0.00120 1.10513 D27 -3.08900 -0.00009 -0.00032 -0.00080 -0.00112 -3.09013 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-5.332901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715264 -0.583860 0.642485 2 6 0 0.515033 0.311704 0.480606 3 6 0 1.815459 -0.311837 1.042274 4 6 0 2.540974 0.583968 2.048723 5 1 0 3.450105 0.109127 2.426350 6 1 0 2.828190 1.537293 1.595956 7 1 0 1.900464 0.807212 2.906673 8 1 0 -1.613541 -0.108587 0.240232 9 1 0 -0.583040 -1.537008 0.122557 10 1 0 -0.900410 -0.807624 1.696960 11 1 0 1.576899 -1.263353 1.528999 12 1 0 2.495463 -0.561397 0.222582 13 1 0 0.645573 0.561090 -0.576442 14 1 0 0.324389 1.263273 0.987878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530317 0.000000 3 C 2.576507 1.547702 0.000000 4 C 3.734223 2.576345 1.530287 0.000000 5 H 4.583962 3.527266 2.182875 1.092975 0.000000 6 H 4.238452 2.845483 2.179787 1.093764 1.765217 7 H 3.728762 2.837384 2.176116 1.093696 1.766188 8 H 1.092974 2.182946 3.527410 4.583696 5.519694 9 H 1.093755 2.179839 2.846001 4.238882 4.927827 10 H 1.093740 2.176210 2.837316 3.728725 4.505488 11 H 2.549830 2.169676 1.095078 2.147592 2.489546 12 H 3.238147 2.179676 1.093883 2.156090 2.493499 13 H 2.156054 1.093886 2.179650 3.237988 4.133574 14 H 2.147575 1.095059 2.169614 2.549529 3.629236 6 7 8 9 10 6 H 0.000000 7 H 1.763994 0.000000 8 H 4.927057 4.505200 0.000000 9 H 4.822730 4.406184 1.765267 0.000000 10 H 4.405826 3.451955 1.766144 1.763936 0.000000 11 H 3.068197 2.507971 3.629506 2.591969 2.524472 12 H 2.530092 3.071069 4.133916 3.230945 3.710307 13 H 3.230497 3.710447 2.493796 2.529843 3.071123 14 H 2.591113 2.524634 2.489287 3.068189 2.508295 11 12 13 14 11 H 0.000000 12 H 1.744486 0.000000 13 H 2.937490 2.306623 0.000000 14 H 2.871487 2.937459 1.744511 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8989757 3.7060768 3.6634264 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5079396862 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000184 -0.000214 0.000249 Rot= 1.000000 0.000047 -0.000003 0.000018 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504065286 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203213 -0.000455137 -0.000935179 2 6 -0.000058594 0.000793549 0.001020128 3 6 -0.000718141 -0.000815764 0.000745877 4 6 0.000577161 0.000444593 -0.000817907 5 1 -0.000002751 -0.000000568 0.000007239 6 1 -0.000004864 -0.000000305 0.000002653 7 1 -0.000002804 0.000005409 0.000009369 8 1 0.000004065 0.000000239 -0.000006704 9 1 -0.000000298 -0.000000966 -0.000005083 10 1 0.000003082 0.000003815 -0.000008607 11 1 -0.000001843 0.000009076 -0.000003037 12 1 0.000002083 0.000002173 -0.000004173 13 1 0.000001168 0.000005845 -0.000001774 14 1 -0.000001478 0.000008040 -0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020128 RMS 0.000369515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978037 RMS 0.000208949 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 66 out of 101 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= -5.37D-07 DEPred=-5.33D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.05D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00256 0.00270 0.01193 0.03773 0.03985 Eigenvalues --- 0.04231 0.04565 0.04641 0.04964 0.05402 Eigenvalues --- 0.07246 0.07268 0.08847 0.12220 0.12282 Eigenvalues --- 0.12526 0.14071 0.14216 0.15150 0.16651 Eigenvalues --- 0.19845 0.22504 0.27324 0.29205 0.30293 Eigenvalues --- 0.32396 0.33208 0.33342 0.33665 0.33835 Eigenvalues --- 0.34031 0.34114 0.34278 0.34366 0.34895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.99669676D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98608 0.01392 Iteration 1 RMS(Cart)= 0.00013106 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89188 -0.00001 -0.00000 -0.00001 -0.00001 2.89187 R2 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R3 2.06690 0.00000 -0.00000 0.00001 0.00001 2.06691 R4 2.06687 -0.00001 0.00000 -0.00003 -0.00003 2.06684 R5 2.92473 -0.00001 0.00000 -0.00002 -0.00002 2.92472 R6 2.06714 0.00000 0.00000 0.00001 0.00001 2.06715 R7 2.06936 0.00001 -0.00000 0.00002 0.00002 2.06938 R8 2.89182 0.00001 -0.00000 0.00001 0.00001 2.89184 R9 2.06940 -0.00001 0.00000 -0.00003 -0.00003 2.06937 R10 2.06714 0.00000 -0.00001 0.00002 0.00002 2.06716 R11 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R12 2.06692 -0.00000 0.00000 -0.00001 -0.00001 2.06691 R13 2.06679 0.00001 -0.00000 0.00003 0.00003 2.06682 A1 1.94693 -0.00001 0.00000 -0.00003 -0.00003 1.94690 A2 1.94175 -0.00000 0.00000 -0.00003 -0.00002 1.94173 A3 1.93671 -0.00000 -0.00000 0.00001 0.00001 1.93672 A4 1.87900 -0.00000 0.00001 -0.00004 -0.00004 1.87897 A5 1.88038 0.00000 -0.00001 0.00005 0.00005 1.88043 A6 1.87599 0.00000 -0.00000 0.00004 0.00004 1.87602 A7 1.98378 -0.00002 -0.00000 -0.00009 -0.00009 1.98369 A8 1.90877 -0.00038 0.00000 0.00002 0.00003 1.90880 A9 1.89607 0.00040 -0.00001 0.00005 0.00004 1.89610 A10 1.92012 0.00002 0.00001 0.00001 0.00002 1.92014 A11 1.90526 -0.00000 -0.00000 0.00006 0.00005 1.90531 A12 1.84451 -0.00001 0.00000 -0.00005 -0.00005 1.84446 A13 1.98362 0.00001 0.00001 0.00004 0.00005 1.98367 A14 1.90532 -0.00002 -0.00001 -0.00002 -0.00003 1.90529 A15 1.92016 0.00001 -0.00000 -0.00003 -0.00003 1.92012 A16 1.89611 0.00039 -0.00001 0.00002 0.00001 1.89612 A17 1.90886 -0.00039 0.00001 -0.00003 -0.00002 1.90884 A18 1.84445 0.00000 0.00000 0.00002 0.00002 1.84447 A19 1.94687 0.00000 -0.00000 0.00003 0.00003 1.94690 A20 1.94171 -0.00000 0.00000 0.00001 0.00001 1.94172 A21 1.93666 0.00000 -0.00000 0.00002 0.00001 1.93667 A22 1.87891 0.00000 -0.00000 0.00005 0.00004 1.87895 A23 1.88050 -0.00001 0.00000 -0.00005 -0.00005 1.88045 A24 1.87612 -0.00000 -0.00000 -0.00004 -0.00004 1.87608 D1 3.13588 0.00018 0.00002 0.00022 0.00024 3.13612 D2 -0.99403 -0.00009 0.00004 0.00019 0.00022 -0.99381 D3 1.01120 -0.00009 0.00003 0.00017 0.00020 1.01140 D4 -1.04878 0.00018 0.00003 0.00012 0.00015 -1.04862 D5 1.10449 -0.00010 0.00005 0.00009 0.00014 1.10463 D6 3.10972 -0.00009 0.00004 0.00007 0.00012 3.10984 D7 1.03905 0.00018 0.00003 0.00016 0.00019 1.03924 D8 -3.09087 -0.00009 0.00004 0.00013 0.00018 -3.09069 D9 -1.08564 -0.00009 0.00004 0.00011 0.00015 -1.08548 D10 -2.19912 -0.00098 -0.00000 0.00000 0.00000 -2.19912 D11 -0.07956 -0.00048 -0.00002 0.00004 0.00002 -0.07954 D12 1.93698 -0.00048 -0.00002 0.00003 0.00001 1.93700 D13 1.93701 -0.00048 -0.00001 0.00002 0.00001 1.93702 D14 -2.22662 0.00001 -0.00003 0.00006 0.00003 -2.22659 D15 -0.21007 0.00001 -0.00003 0.00006 0.00002 -0.21005 D16 -0.07955 -0.00048 -0.00002 0.00004 0.00003 -0.07952 D17 2.04001 0.00001 -0.00004 0.00008 0.00005 2.04006 D18 -2.22663 0.00001 -0.00004 0.00008 0.00004 -2.22659 D19 3.13671 0.00018 0.00001 -0.00024 -0.00023 3.13648 D20 -1.04814 0.00018 0.00000 -0.00016 -0.00016 -1.04829 D21 1.03979 0.00018 0.00000 -0.00020 -0.00019 1.03960 D22 1.01202 -0.00009 0.00002 -0.00025 -0.00023 1.01179 D23 3.11036 -0.00009 0.00002 -0.00017 -0.00015 3.11020 D24 -1.08490 -0.00009 0.00002 -0.00021 -0.00019 -1.08509 D25 -0.99321 -0.00010 0.00002 -0.00027 -0.00025 -0.99346 D26 1.10513 -0.00009 0.00002 -0.00019 -0.00018 1.10495 D27 -3.09013 -0.00009 0.00002 -0.00023 -0.00021 -3.09034 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.355314D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5303 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5303 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.551 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.9652 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6589 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7378 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6621 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.3645 -DE/DX = -0.0004 ! ! A9 A(1,2,14) 108.6367 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 110.0148 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1632 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6824 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6528 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1669 -DE/DX = 0.0 ! ! A15 A(2,3,12) 110.0169 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.639 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.3695 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.679 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5475 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2517 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9625 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6537 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7449 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4937 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6729 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) -56.954 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 57.9373 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -60.0905 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 63.2826 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 178.1739 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 59.5331 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -177.0938 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -62.2025 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -126.0001 -DE/DX = -0.001 ! ! D11 D(1,2,3,11) -4.5584 -DE/DX = -0.0005 ! ! D12 D(1,2,3,12) 110.981 -DE/DX = -0.0005 ! ! D13 D(13,2,3,4) 110.9825 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) -127.5758 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -12.0364 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -4.5577 -DE/DX = -0.0005 ! ! D17 D(14,2,3,11) 116.8841 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -127.5765 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.7204 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -60.0539 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 59.5758 -DE/DX = 0.0002 ! ! D22 D(11,3,4,5) 57.9846 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 178.2104 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -62.16 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.9066 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 63.3192 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -177.0512 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920880 RMS(Int)= 0.00636898 Iteration 2 RMS(Cart)= 0.00005962 RMS(Int)= 0.00636889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00636889 Iteration 1 RMS(Cart)= 0.00606799 RMS(Int)= 0.00418792 Iteration 2 RMS(Cart)= 0.00399591 RMS(Int)= 0.00463549 Iteration 3 RMS(Cart)= 0.00263023 RMS(Int)= 0.00532814 Iteration 4 RMS(Cart)= 0.00173079 RMS(Int)= 0.00589822 Iteration 5 RMS(Cart)= 0.00113872 RMS(Int)= 0.00630895 Iteration 6 RMS(Cart)= 0.00074909 RMS(Int)= 0.00659154 Iteration 7 RMS(Cart)= 0.00049274 RMS(Int)= 0.00678207 Iteration 8 RMS(Cart)= 0.00032410 RMS(Int)= 0.00690923 Iteration 9 RMS(Cart)= 0.00021317 RMS(Int)= 0.00699361 Iteration 10 RMS(Cart)= 0.00014020 RMS(Int)= 0.00704942 Iteration 11 RMS(Cart)= 0.00009221 RMS(Int)= 0.00708626 Iteration 12 RMS(Cart)= 0.00006065 RMS(Int)= 0.00711054 Iteration 13 RMS(Cart)= 0.00003989 RMS(Int)= 0.00712654 Iteration 14 RMS(Cart)= 0.00002623 RMS(Int)= 0.00713707 Iteration 15 RMS(Cart)= 0.00001725 RMS(Int)= 0.00714400 Iteration 16 RMS(Cart)= 0.00001135 RMS(Int)= 0.00714855 Iteration 17 RMS(Cart)= 0.00000746 RMS(Int)= 0.00715155 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00715353 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715483 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715568 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715624 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709017 -0.576596 0.658712 2 6 0 0.523703 0.307196 0.455404 3 6 0 1.827792 -0.307226 1.018611 4 6 0 2.524971 0.576627 2.055293 5 1 0 3.431143 0.103402 2.441963 6 1 0 2.811683 1.540801 1.625720 7 1 0 1.865788 0.778057 2.904522 8 1 0 -1.611826 -0.103201 0.264462 9 1 0 -0.593080 -1.540684 0.155261 10 1 0 -0.875112 -0.778280 1.720809 11 1 0 1.595394 -1.258754 1.508258 12 1 0 2.508342 -0.554784 0.198753 13 1 0 0.653900 0.554664 -0.602142 14 1 0 0.326615 1.258779 0.960208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530366 0.000000 3 C 2.576332 1.547696 0.000000 4 C 3.706621 2.576298 1.530348 0.000000 5 H 4.558871 3.527202 2.182953 1.092979 0.000000 6 H 4.220640 2.850662 2.179869 1.093786 1.765248 7 H 3.675373 2.832151 2.176222 1.093749 1.766198 8 H 1.092978 2.182973 3.527228 4.558764 5.496884 9 H 1.093786 2.179897 2.850862 4.220826 4.911863 10 H 1.093761 2.176280 2.832077 3.675353 4.454353 11 H 2.548995 2.170074 1.095066 2.128846 2.469261 12 H 3.250144 2.178915 1.093892 2.174191 2.513317 13 H 2.174177 1.093890 2.178926 3.250131 4.145273 14 H 2.128858 1.095072 2.170096 2.548983 3.628855 6 7 8 9 10 6 H 0.000000 7 H 1.764038 0.000000 8 H 4.911537 4.454248 0.000000 9 H 4.821848 4.356722 1.765255 0.000000 10 H 4.356563 3.366882 1.766189 1.764013 0.000000 11 H 3.054614 2.484203 3.628855 2.588340 2.525754 12 H 2.553376 3.083914 4.145362 3.254644 3.716768 13 H 3.254514 3.716889 2.513425 2.553253 3.083945 14 H 2.588051 2.525966 2.469130 3.054631 2.484406 11 12 13 14 11 H 0.000000 12 H 1.744664 0.000000 13 H 2.937463 2.304618 0.000000 14 H 2.871956 2.937475 1.744657 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.4477478 3.7248664 3.7080167 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5869824291 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003098 0.000622 -0.007218 Rot= 1.000000 -0.000054 -0.000007 0.000102 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503682065 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534637 -0.001749326 -0.003488995 2 6 -0.000621003 0.002368552 0.004253646 3 6 -0.002667651 -0.002375172 0.003366799 4 6 0.002177223 0.001748608 -0.002787133 5 1 0.000013010 -0.000005918 0.000018977 6 1 0.000171723 0.000226049 0.000291240 7 1 -0.000170801 -0.000250676 -0.000309663 8 1 -0.000022210 0.000005904 0.000000123 9 1 -0.000331574 -0.000225867 0.000072263 10 1 0.000343948 0.000253987 -0.000091297 11 1 -0.000756588 -0.001070949 -0.001684643 12 1 0.001166015 0.001260245 0.001076363 13 1 -0.001581112 -0.001259751 -0.000111968 14 1 0.001744382 0.001074315 -0.000605714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253646 RMS 0.001522109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199246 RMS 0.000882254 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00270 0.01194 0.03752 0.03987 Eigenvalues --- 0.04246 0.04565 0.04641 0.04961 0.05405 Eigenvalues --- 0.07244 0.07270 0.08849 0.12220 0.12282 Eigenvalues --- 0.12525 0.14048 0.14220 0.15153 0.16661 Eigenvalues --- 0.19884 0.22469 0.27322 0.29208 0.30300 Eigenvalues --- 0.32396 0.33208 0.33341 0.33663 0.33835 Eigenvalues --- 0.34029 0.34112 0.34277 0.34363 0.34895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80653016D-04 EMin= 2.55597714D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01685659 RMS(Int)= 0.00029389 Iteration 2 RMS(Cart)= 0.00028353 RMS(Int)= 0.00008732 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008732 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000204 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89197 0.00010 0.00000 -0.00010 -0.00010 2.89188 R2 2.06543 0.00002 0.00000 -0.00001 -0.00001 2.06542 R3 2.06696 0.00013 0.00000 -0.00008 -0.00008 2.06687 R4 2.06691 -0.00019 0.00000 -0.00026 -0.00026 2.06665 R5 2.92472 0.00012 0.00000 0.00106 0.00106 2.92578 R6 2.06715 -0.00037 0.00000 -0.00006 -0.00006 2.06709 R7 2.06939 0.00034 0.00000 0.00004 0.00004 2.06942 R8 2.89194 0.00010 0.00000 0.00016 0.00016 2.89210 R9 2.06937 0.00034 0.00000 -0.00050 -0.00050 2.06888 R10 2.06716 -0.00037 0.00000 0.00003 0.00003 2.06719 R11 2.06543 0.00002 0.00000 0.00002 0.00002 2.06545 R12 2.06696 0.00013 0.00000 -0.00030 -0.00030 2.06666 R13 2.06689 -0.00018 0.00000 0.00044 0.00044 2.06732 A1 1.94691 0.00001 0.00000 -0.00030 -0.00030 1.94661 A2 1.94174 0.00068 0.00000 -0.00119 -0.00119 1.94055 A3 1.93672 -0.00069 0.00000 0.00101 0.00101 1.93773 A4 1.87894 -0.00022 0.00000 -0.00008 -0.00008 1.87886 A5 1.88042 0.00022 0.00000 0.00012 0.00012 1.88054 A6 1.87604 0.00000 0.00000 0.00047 0.00047 1.87651 A7 1.98353 0.00017 0.00000 -0.00083 -0.00101 1.98252 A8 1.93366 -0.00236 0.00000 -0.02682 -0.02679 1.90687 A9 1.87090 0.00230 0.00000 0.02713 0.02715 1.89805 A10 1.91913 0.00106 0.00000 0.00149 0.00128 1.92041 A11 1.90591 -0.00109 0.00000 0.00105 0.00088 1.90678 A12 1.84471 -0.00005 0.00000 -0.00097 -0.00076 1.84395 A13 1.98350 0.00016 0.00000 0.00073 0.00056 1.98406 A14 1.90588 -0.00109 0.00000 0.00005 -0.00015 1.90574 A15 1.91911 0.00106 0.00000 0.00089 0.00070 1.91981 A16 1.87091 0.00230 0.00000 0.02685 0.02688 1.89779 A17 1.93370 -0.00236 0.00000 -0.02738 -0.02734 1.90636 A18 1.84472 -0.00005 0.00000 -0.00015 0.00006 1.84479 A19 1.94690 0.00001 0.00000 0.00036 0.00036 1.94726 A20 1.94173 0.00068 0.00000 -0.00085 -0.00085 1.94088 A21 1.93668 -0.00069 0.00000 0.00105 0.00105 1.93773 A22 1.87893 -0.00022 0.00000 0.00082 0.00082 1.87974 A23 1.88045 0.00022 0.00000 -0.00097 -0.00097 1.87947 A24 1.87609 0.00000 0.00000 -0.00045 -0.00045 1.87565 D1 3.12446 0.00010 0.00000 0.00968 0.00966 3.13412 D2 -0.98770 -0.00023 0.00000 -0.01017 -0.01004 -0.99774 D3 1.01695 -0.00023 0.00000 -0.00994 -0.01006 1.00689 D4 -1.06031 0.00029 0.00000 0.00857 0.00855 -1.05176 D5 1.11072 -0.00005 0.00000 -0.01128 -0.01115 1.09956 D6 3.11536 -0.00004 0.00000 -0.01106 -0.01117 3.10419 D7 1.02758 0.00028 0.00000 0.00905 0.00903 1.03661 D8 -3.08458 -0.00005 0.00000 -0.01080 -0.01068 -3.09525 D9 -1.07993 -0.00005 0.00000 -0.01058 -0.01069 -1.09062 D10 -2.13629 -0.00320 0.00000 0.00000 0.00000 -2.13629 D11 -0.04857 -0.00094 0.00000 0.03462 0.03461 -0.01397 D12 1.96803 -0.00103 0.00000 0.03497 0.03499 2.00302 D13 1.96805 -0.00103 0.00000 0.03493 0.03495 2.00301 D14 -2.22742 0.00123 0.00000 0.06955 0.06956 -2.15786 D15 -0.21081 0.00114 0.00000 0.06990 0.06994 -0.14087 D16 -0.04856 -0.00094 0.00000 0.03466 0.03465 -0.01391 D17 2.03915 0.00132 0.00000 0.06928 0.06925 2.10841 D18 -2.22742 0.00123 0.00000 0.06963 0.06964 -2.15779 D19 3.12482 0.00010 0.00000 0.00489 0.00488 3.12971 D20 -1.05998 0.00029 0.00000 0.00559 0.00559 -1.05439 D21 1.02794 0.00028 0.00000 0.00517 0.00516 1.03311 D22 1.01734 -0.00023 0.00000 -0.01425 -0.01437 1.00297 D23 3.11573 -0.00004 0.00000 -0.01355 -0.01367 3.10206 D24 -1.07954 -0.00005 0.00000 -0.01398 -0.01409 -1.09363 D25 -0.98735 -0.00024 0.00000 -0.01501 -0.01489 -1.00224 D26 1.11104 -0.00005 0.00000 -0.01431 -0.01418 1.09685 D27 -3.08423 -0.00005 0.00000 -0.01473 -0.01461 -3.09884 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.060206 0.001800 NO RMS Displacement 0.016840 0.001200 NO Predicted change in Energy=-2.473846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711429 -0.574619 0.663301 2 6 0 0.521423 0.308874 0.459879 3 6 0 1.825299 -0.307806 1.022654 4 6 0 2.524309 0.573829 2.060119 5 1 0 3.432572 0.101165 2.442574 6 1 0 2.806993 1.539790 1.632297 7 1 0 1.868273 0.771754 2.912900 8 1 0 -1.612511 -0.104680 0.261053 9 1 0 -0.591340 -1.541341 0.166008 10 1 0 -0.883166 -0.769981 1.725543 11 1 0 1.597254 -1.275894 1.480248 12 1 0 2.520334 -0.522925 0.205778 13 1 0 0.638657 0.524691 -0.606051 14 1 0 0.343626 1.277144 0.939532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530315 0.000000 3 C 2.575910 1.548258 0.000000 4 C 3.706755 2.577309 1.530434 0.000000 5 H 4.560180 3.528316 2.183291 1.092989 0.000000 6 H 4.217697 2.848429 2.179219 1.093628 1.765655 7 H 3.678081 2.836472 2.177229 1.093980 1.765766 8 H 1.092975 2.182712 3.527014 4.561830 5.500388 9 H 1.093743 2.178967 2.845276 4.215314 4.906368 10 H 1.093626 2.176857 2.836096 3.678132 4.460788 11 H 2.547392 2.170267 1.094803 2.148757 2.488123 12 H 3.264398 2.179932 1.093909 2.154406 2.494979 13 H 2.154639 1.093859 2.180332 3.265970 4.156855 14 H 2.149064 1.095092 2.171250 2.550636 3.630929 6 7 8 9 10 6 H 0.000000 7 H 1.763808 0.000000 8 H 4.910866 4.462766 0.000000 9 H 4.815811 4.352645 1.765168 0.000000 10 H 4.354424 3.370042 1.766154 1.764174 0.000000 11 H 3.068332 2.513723 3.627777 2.566639 2.543345 12 H 2.524266 3.070812 4.154322 3.274335 3.735577 13 H 3.277546 3.735774 2.493138 2.525363 3.070579 14 H 2.572368 2.544434 2.489226 3.068609 2.512679 11 12 13 14 11 H 0.000000 12 H 1.744510 0.000000 13 H 2.917818 2.301581 0.000000 14 H 2.895162 2.918339 1.744149 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.4491053 3.7228820 3.7058999 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5641733666 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.39D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002452 0.001908 0.005247 Rot= 1.000000 -0.000206 -0.000067 0.000256 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503929090 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057242 -0.000226821 -0.000803050 2 6 0.000031580 0.000571504 0.000731680 3 6 -0.000365101 -0.000380976 0.000399791 4 6 0.000174923 0.000323499 -0.000323312 5 1 0.000018421 0.000007082 -0.000062917 6 1 0.000047551 0.000008723 -0.000021169 7 1 0.000029863 -0.000037261 -0.000093257 8 1 -0.000047600 -0.000002028 0.000056338 9 1 -0.000002102 0.000017011 0.000047008 10 1 -0.000024885 -0.000031498 0.000077500 11 1 0.000016062 -0.000114069 -0.000018258 12 1 -0.000003611 0.000031061 0.000035749 13 1 0.000004774 -0.000115418 -0.000012510 14 1 0.000062884 -0.000050809 -0.000013592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803050 RMS 0.000234541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578788 RMS 0.000133455 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.47D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 9.3113D-01 5.1436D-01 Trust test= 9.99D-01 RLast= 1.71D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00269 0.01194 0.03775 0.03985 Eigenvalues --- 0.04229 0.04566 0.04639 0.04966 0.05401 Eigenvalues --- 0.07245 0.07268 0.08842 0.12220 0.12280 Eigenvalues --- 0.12529 0.14069 0.14216 0.15123 0.16648 Eigenvalues --- 0.19868 0.22502 0.27324 0.29209 0.30287 Eigenvalues --- 0.32381 0.33209 0.33344 0.33664 0.33835 Eigenvalues --- 0.34033 0.34115 0.34275 0.34369 0.34895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19649224D-06 EMin= 2.56266725D-03 Quartic linear search produced a step of 0.02993. Iteration 1 RMS(Cart)= 0.00166350 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89188 0.00007 -0.00000 0.00012 0.00012 2.89199 R2 2.06542 0.00002 -0.00000 0.00003 0.00003 2.06545 R3 2.06687 -0.00004 -0.00000 -0.00013 -0.00013 2.06674 R4 2.06665 0.00008 -0.00001 0.00030 0.00029 2.06695 R5 2.92578 -0.00003 0.00003 -0.00011 -0.00008 2.92570 R6 2.06709 -0.00001 -0.00000 0.00003 0.00003 2.06712 R7 2.06942 -0.00006 0.00000 -0.00024 -0.00023 2.06919 R8 2.89210 -0.00004 0.00000 -0.00009 -0.00008 2.89202 R9 2.06888 0.00009 -0.00001 0.00023 0.00022 2.06909 R10 2.06719 -0.00003 0.00000 -0.00010 -0.00010 2.06709 R11 2.06545 -0.00001 0.00000 -0.00002 -0.00002 2.06543 R12 2.06666 0.00003 -0.00001 0.00009 0.00008 2.06674 R13 2.06732 -0.00010 0.00001 -0.00029 -0.00027 2.06705 A1 1.94661 0.00006 -0.00001 0.00030 0.00029 1.94690 A2 1.94055 0.00001 -0.00004 0.00012 0.00009 1.94064 A3 1.93773 0.00000 0.00003 0.00002 0.00005 1.93779 A4 1.87886 -0.00001 -0.00000 0.00032 0.00032 1.87918 A5 1.88054 -0.00005 0.00000 -0.00044 -0.00044 1.88010 A6 1.87651 -0.00003 0.00001 -0.00035 -0.00034 1.87617 A7 1.98252 0.00022 -0.00003 0.00118 0.00114 1.98366 A8 1.90687 -0.00032 -0.00080 -0.00034 -0.00114 1.90573 A9 1.89805 0.00019 0.00081 -0.00020 0.00062 1.89867 A10 1.92041 -0.00007 0.00004 -0.00090 -0.00087 1.91954 A11 1.90678 -0.00011 0.00003 -0.00027 -0.00025 1.90653 A12 1.84395 0.00007 -0.00002 0.00048 0.00047 1.84442 A13 1.98406 -0.00010 0.00002 -0.00061 -0.00059 1.98347 A14 1.90574 0.00004 -0.00000 0.00078 0.00077 1.90651 A15 1.91981 0.00003 0.00002 -0.00019 -0.00018 1.91963 A16 1.89779 0.00027 0.00080 0.00009 0.00089 1.89868 A17 1.90636 -0.00021 -0.00082 0.00011 -0.00071 1.90565 A18 1.84479 -0.00003 0.00000 -0.00014 -0.00013 1.84465 A19 1.94726 -0.00004 0.00001 -0.00027 -0.00026 1.94700 A20 1.94088 0.00001 -0.00003 -0.00019 -0.00022 1.94066 A21 1.93773 -0.00004 0.00003 0.00006 0.00009 1.93783 A22 1.87974 -0.00001 0.00002 -0.00038 -0.00036 1.87938 A23 1.87947 0.00005 -0.00003 0.00046 0.00044 1.87991 A24 1.87565 0.00003 -0.00001 0.00034 0.00033 1.87598 D1 3.13412 0.00008 0.00029 -0.00292 -0.00263 3.13149 D2 -0.99774 -0.00009 -0.00030 -0.00351 -0.00381 -1.00155 D3 1.00689 -0.00007 -0.00030 -0.00323 -0.00353 1.00336 D4 -1.05176 0.00012 0.00026 -0.00223 -0.00197 -1.05373 D5 1.09956 -0.00005 -0.00033 -0.00282 -0.00315 1.09641 D6 3.10419 -0.00003 -0.00033 -0.00254 -0.00287 3.10132 D7 1.03661 0.00010 0.00027 -0.00258 -0.00231 1.03431 D8 -3.09525 -0.00007 -0.00032 -0.00317 -0.00348 -3.09874 D9 -1.09062 -0.00006 -0.00032 -0.00288 -0.00320 -1.09382 D10 -2.13629 -0.00058 0.00000 0.00000 0.00000 -2.13629 D11 -0.01397 -0.00027 0.00104 0.00027 0.00131 -0.01266 D12 2.00302 -0.00027 0.00105 0.00044 0.00149 2.00451 D13 2.00301 -0.00028 0.00105 0.00028 0.00132 2.00433 D14 -2.15786 0.00003 0.00208 0.00055 0.00263 -2.15523 D15 -0.14087 0.00004 0.00209 0.00072 0.00281 -0.13805 D16 -0.01391 -0.00026 0.00104 0.00035 0.00139 -0.01252 D17 2.10841 0.00005 0.00207 0.00062 0.00270 2.11110 D18 -2.15779 0.00006 0.00208 0.00079 0.00288 -2.15491 D19 3.12971 0.00014 0.00015 0.00224 0.00239 3.13209 D20 -1.05439 0.00010 0.00017 0.00144 0.00161 -1.05278 D21 1.03311 0.00012 0.00015 0.00179 0.00195 1.03505 D22 1.00297 -0.00004 -0.00043 0.00158 0.00115 1.00412 D23 3.10206 -0.00008 -0.00041 0.00078 0.00037 3.10243 D24 -1.09363 -0.00005 -0.00042 0.00113 0.00070 -1.09293 D25 -1.00224 -0.00004 -0.00045 0.00164 0.00120 -1.00103 D26 1.09685 -0.00008 -0.00042 0.00084 0.00042 1.09728 D27 -3.09884 -0.00005 -0.00044 0.00119 0.00076 -3.09808 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005072 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-8.043522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712066 -0.574144 0.663037 2 6 0 0.521846 0.308113 0.460210 3 6 0 1.825641 -0.308370 1.023269 4 6 0 2.523900 0.574199 2.060381 5 1 0 3.433473 0.103005 2.441507 6 1 0 2.804781 1.540602 1.632266 7 1 0 1.868348 0.770793 2.913656 8 1 0 -1.613069 -0.102425 0.262657 9 1 0 -0.593576 -1.540255 0.164326 10 1 0 -0.883339 -0.771177 1.725205 11 1 0 1.598574 -1.277120 1.480226 12 1 0 2.521175 -0.522276 0.206570 13 1 0 0.639592 0.522007 -0.606067 14 1 0 0.345016 1.277048 0.938593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530377 0.000000 3 C 2.576889 1.548214 0.000000 4 C 3.707120 2.576736 1.530391 0.000000 5 H 4.561466 3.527772 2.183061 1.092979 0.000000 6 H 4.216607 2.846847 2.179058 1.093669 1.765449 7 H 3.678678 2.836642 2.177149 1.093835 1.765922 8 H 1.092991 2.182986 3.527841 4.561155 5.500651 9 H 1.093674 2.179032 2.847444 4.217179 4.909479 10 H 1.093781 2.177067 2.836454 3.678540 4.462303 11 H 2.549712 2.170885 1.094918 2.149462 2.489108 12 H 3.265716 2.179724 1.093856 2.153806 2.493634 13 H 2.153870 1.093875 2.179673 3.265468 4.155603 14 H 2.149481 1.094968 2.170938 2.549498 3.629834 6 7 8 9 10 6 H 0.000000 7 H 1.763937 0.000000 8 H 4.908438 4.462125 0.000000 9 H 4.816157 4.354403 1.765330 0.000000 10 H 4.353756 3.370736 1.766007 1.764026 0.000000 11 H 3.068812 2.514248 3.630018 2.570284 2.544776 12 H 2.523591 3.070265 4.155886 3.277154 3.736163 13 H 3.276540 3.736333 2.493808 2.523319 3.070257 14 H 2.569258 2.545134 2.488760 3.068818 2.514526 11 12 13 14 11 H 0.000000 12 H 1.744472 0.000000 13 H 2.917040 2.300274 0.000000 14 H 2.896299 2.917035 1.744373 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.4527787 3.7221939 3.7053302 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5612258621 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.38D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000188 -0.000309 0.000006 Rot= 1.000000 0.000088 0.000066 0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503929907 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092428 -0.000238745 -0.000507042 2 6 0.000001215 0.000452727 0.000498717 3 6 -0.000368099 -0.000396990 0.000374302 4 6 0.000263073 0.000248208 -0.000360648 5 1 0.000007682 0.000002754 -0.000006661 6 1 0.000010782 -0.000006315 -0.000007491 7 1 0.000003803 -0.000005995 -0.000017577 8 1 -0.000000328 -0.000001008 0.000009509 9 1 0.000002914 -0.000003665 0.000009763 10 1 -0.000010241 -0.000007844 0.000010719 11 1 0.000002434 -0.000017805 0.000001021 12 1 -0.000006897 -0.000006509 -0.000009015 13 1 -0.000001253 -0.000009508 0.000001966 14 1 0.000002487 -0.000009305 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507042 RMS 0.000187227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493967 RMS 0.000105680 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.17D-07 DEPred=-8.04D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.21D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00259 0.00274 0.01178 0.03779 0.03986 Eigenvalues --- 0.04227 0.04567 0.04638 0.04851 0.05382 Eigenvalues --- 0.07258 0.07290 0.08862 0.12141 0.12275 Eigenvalues --- 0.12410 0.14103 0.14215 0.15163 0.16631 Eigenvalues --- 0.20365 0.22427 0.27298 0.29068 0.30265 Eigenvalues --- 0.32353 0.33226 0.33298 0.33642 0.33756 Eigenvalues --- 0.33836 0.34097 0.34232 0.34350 0.34918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.48177116D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96469 0.03531 Iteration 1 RMS(Cart)= 0.00018625 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89199 0.00001 -0.00000 0.00005 0.00005 2.89204 R2 2.06545 -0.00000 -0.00000 -0.00001 -0.00001 2.06544 R3 2.06674 -0.00000 0.00000 -0.00001 -0.00001 2.06674 R4 2.06695 0.00001 -0.00001 0.00005 0.00004 2.06699 R5 2.92570 -0.00001 0.00000 -0.00004 -0.00003 2.92567 R6 2.06712 -0.00000 -0.00000 -0.00001 -0.00001 2.06711 R7 2.06919 -0.00001 0.00001 -0.00003 -0.00003 2.06916 R8 2.89202 0.00000 0.00000 -0.00001 -0.00000 2.89202 R9 2.06909 0.00002 -0.00001 0.00006 0.00005 2.06915 R10 2.06709 0.00000 0.00000 0.00001 0.00001 2.06710 R11 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 R12 2.06674 -0.00000 -0.00000 0.00000 0.00000 2.06674 R13 2.06705 -0.00002 0.00001 -0.00007 -0.00006 2.06699 A1 1.94690 0.00000 -0.00001 0.00006 0.00005 1.94694 A2 1.94064 -0.00000 -0.00000 -0.00000 -0.00001 1.94063 A3 1.93779 0.00001 -0.00000 0.00005 0.00005 1.93784 A4 1.87918 0.00000 -0.00001 0.00008 0.00007 1.87925 A5 1.88010 -0.00001 0.00002 -0.00010 -0.00008 1.88001 A6 1.87617 -0.00001 0.00001 -0.00010 -0.00009 1.87609 A7 1.98366 -0.00001 -0.00004 -0.00001 -0.00005 1.98361 A8 1.90573 -0.00020 0.00004 -0.00010 -0.00006 1.90567 A9 1.89867 0.00020 -0.00002 0.00005 0.00003 1.89869 A10 1.91954 0.00001 0.00003 -0.00004 -0.00000 1.91954 A11 1.90653 -0.00001 0.00001 0.00001 0.00001 1.90655 A12 1.84442 0.00000 -0.00002 0.00011 0.00009 1.84451 A13 1.98347 0.00001 0.00002 0.00007 0.00009 1.98356 A14 1.90651 -0.00001 -0.00003 0.00005 0.00002 1.90653 A15 1.91963 -0.00000 0.00001 -0.00011 -0.00011 1.91953 A16 1.89868 0.00019 -0.00003 0.00006 0.00003 1.89870 A17 1.90565 -0.00019 0.00003 0.00003 0.00005 1.90570 A18 1.84465 -0.00000 0.00000 -0.00010 -0.00009 1.84456 A19 1.94700 -0.00000 0.00001 -0.00005 -0.00004 1.94696 A20 1.94066 -0.00000 0.00001 -0.00005 -0.00005 1.94062 A21 1.93783 -0.00001 -0.00000 -0.00001 -0.00001 1.93781 A22 1.87938 -0.00000 0.00001 -0.00011 -0.00010 1.87928 A23 1.87991 0.00001 -0.00002 0.00011 0.00010 1.88001 A24 1.87598 0.00001 -0.00001 0.00012 0.00011 1.87608 D1 3.13149 0.00009 0.00009 -0.00001 0.00008 3.13158 D2 -1.00155 -0.00005 0.00013 -0.00014 -0.00000 -1.00156 D3 1.00336 -0.00005 0.00012 -0.00004 0.00008 1.00344 D4 -1.05373 0.00010 0.00007 0.00013 0.00020 -1.05353 D5 1.09641 -0.00005 0.00011 0.00000 0.00011 1.09652 D6 3.10132 -0.00004 0.00010 0.00010 0.00020 3.10152 D7 1.03431 0.00009 0.00008 0.00004 0.00012 1.03443 D8 -3.09874 -0.00005 0.00012 -0.00009 0.00003 -3.09870 D9 -1.09382 -0.00004 0.00011 0.00001 0.00012 -1.09370 D10 -2.13629 -0.00049 -0.00000 0.00000 0.00000 -2.13628 D11 -0.01266 -0.00024 -0.00005 0.00016 0.00011 -0.01255 D12 2.00451 -0.00025 -0.00005 0.00000 -0.00005 2.00446 D13 2.00433 -0.00024 -0.00005 0.00017 0.00012 2.00445 D14 -2.15523 0.00001 -0.00009 0.00033 0.00023 -2.15500 D15 -0.13805 0.00000 -0.00010 0.00017 0.00007 -0.13798 D16 -0.01252 -0.00024 -0.00005 0.00006 0.00001 -0.01251 D17 2.11110 0.00001 -0.00010 0.00021 0.00012 2.11122 D18 -2.15491 -0.00000 -0.00010 0.00006 -0.00004 -2.15495 D19 3.13209 0.00010 -0.00008 -0.00021 -0.00029 3.13180 D20 -1.05278 0.00009 -0.00006 -0.00042 -0.00048 -1.05326 D21 1.03505 0.00009 -0.00007 -0.00031 -0.00038 1.03467 D22 1.00412 -0.00004 -0.00004 -0.00036 -0.00040 1.00372 D23 3.10243 -0.00005 -0.00001 -0.00057 -0.00058 3.10184 D24 -1.09293 -0.00005 -0.00002 -0.00046 -0.00049 -1.09341 D25 -1.00103 -0.00004 -0.00004 -0.00029 -0.00033 -1.00136 D26 1.09728 -0.00005 -0.00001 -0.00050 -0.00051 1.09676 D27 -3.09808 -0.00005 -0.00003 -0.00039 -0.00042 -3.09849 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.137904D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5489 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1904 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.0269 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.669 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.7216 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4969 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6554 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.1903 -DE/DX = -0.0002 ! ! A9 A(1,2,14) 108.7857 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 109.9817 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2363 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6774 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6442 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2351 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.9868 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.7862 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 109.1855 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 105.6908 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5547 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1918 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0293 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6808 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.7109 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4855 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.4212 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -57.3847 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 57.4882 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.3744 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 62.8197 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 177.6926 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.2614 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -177.5445 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.6715 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -122.4001 -DE/DX = -0.0005 ! ! D11 D(1,2,3,11) -0.7254 -DE/DX = -0.0002 ! ! D12 D(1,2,3,12) 114.8501 -DE/DX = -0.0002 ! ! D13 D(13,2,3,4) 114.8398 -DE/DX = -0.0002 ! ! D14 D(13,2,3,11) -123.4854 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -7.9099 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -0.7175 -DE/DX = -0.0002 ! ! D17 D(14,2,3,11) 120.9572 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -123.4672 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.4558 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -60.3199 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 59.3041 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 57.5316 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 177.7559 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -62.6201 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.3549 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.8694 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -177.5066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00923182 RMS(Int)= 0.00636874 Iteration 2 RMS(Cart)= 0.00005890 RMS(Int)= 0.00636865 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636865 Iteration 1 RMS(Cart)= 0.00608296 RMS(Int)= 0.00418743 Iteration 2 RMS(Cart)= 0.00400559 RMS(Int)= 0.00463495 Iteration 3 RMS(Cart)= 0.00263643 RMS(Int)= 0.00532750 Iteration 4 RMS(Cart)= 0.00173474 RMS(Int)= 0.00589744 Iteration 5 RMS(Cart)= 0.00114122 RMS(Int)= 0.00630803 Iteration 6 RMS(Cart)= 0.00075066 RMS(Int)= 0.00659049 Iteration 7 RMS(Cart)= 0.00049373 RMS(Int)= 0.00678093 Iteration 8 RMS(Cart)= 0.00032472 RMS(Int)= 0.00690800 Iteration 9 RMS(Cart)= 0.00021355 RMS(Int)= 0.00699232 Iteration 10 RMS(Cart)= 0.00014044 RMS(Int)= 0.00704809 Iteration 11 RMS(Cart)= 0.00009236 RMS(Int)= 0.00708489 Iteration 12 RMS(Cart)= 0.00006074 RMS(Int)= 0.00710915 Iteration 13 RMS(Cart)= 0.00003994 RMS(Int)= 0.00712513 Iteration 14 RMS(Cart)= 0.00002627 RMS(Int)= 0.00713564 Iteration 15 RMS(Cart)= 0.00001727 RMS(Int)= 0.00714256 Iteration 16 RMS(Cart)= 0.00001136 RMS(Int)= 0.00714712 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.00715011 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00715208 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715338 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00715423 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715479 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705247 -0.566440 0.679234 2 6 0 0.530232 0.303288 0.435384 3 6 0 1.837910 -0.303341 1.000101 4 6 0 2.507459 0.566458 2.066595 5 1 0 3.414134 0.096880 2.456540 6 1 0 2.787186 1.543180 1.661699 7 1 0 1.833712 0.741062 2.910436 8 1 0 -1.610750 -0.096695 0.286771 9 1 0 -0.602485 -1.543082 0.197793 10 1 0 -0.857463 -0.741227 1.748237 11 1 0 1.617633 -1.272227 1.460152 12 1 0 2.533849 -0.515008 0.183155 13 1 0 0.647731 0.514935 -0.631363 14 1 0 0.346394 1.272219 0.911101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530457 0.000000 3 C 2.576785 1.548201 0.000000 4 C 3.678275 2.576730 1.530444 0.000000 5 H 4.535208 3.527686 2.183089 1.092987 0.000000 6 H 4.196762 2.852196 2.179100 1.093697 1.765395 7 H 3.624104 2.831358 2.177195 1.093842 1.765992 8 H 1.092989 2.183089 3.527719 4.535107 5.476754 9 H 1.093698 2.179124 2.852399 4.196943 4.891282 10 H 1.093841 2.177222 2.831340 3.624099 4.410290 11 H 2.550243 2.171368 1.094947 2.130805 2.468737 12 H 3.277268 2.178924 1.093863 2.172007 2.513482 13 H 2.172001 1.093869 2.178939 3.277228 4.166882 14 H 2.130815 1.094956 2.171389 2.550190 3.630542 6 7 8 9 10 6 H 0.000000 7 H 1.764043 0.000000 8 H 4.890957 4.410190 0.000000 9 H 4.812266 4.302418 1.765375 0.000000 10 H 4.302263 3.284861 1.765998 1.764047 0.000000 11 H 3.055322 2.490652 3.630587 2.568236 2.547755 12 H 2.546843 3.083175 4.166945 3.300568 3.741879 13 H 3.300407 3.741928 2.513524 2.546758 3.083189 14 H 2.567934 2.547858 2.468628 3.055339 2.490789 11 12 13 14 11 H 0.000000 12 H 1.744579 0.000000 13 H 2.917035 2.298187 0.000000 14 H 2.896845 2.917027 1.744557 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0084772 3.7526751 3.7415944 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6435249252 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.78D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.003061 0.000730 -0.007104 Rot= 1.000000 -0.000063 -0.000001 0.000110 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503636226 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426508 -0.001603107 -0.002972424 2 6 -0.000504137 0.002076171 0.003706981 3 6 -0.002354644 -0.002073879 0.002915481 4 6 0.001866192 0.001605440 -0.002345756 5 1 0.000007967 -0.000006385 0.000017842 6 1 0.000165412 0.000220656 0.000294256 7 1 -0.000160827 -0.000247721 -0.000316877 8 1 -0.000017700 0.000007299 0.000007973 9 1 -0.000327169 -0.000222126 0.000083395 10 1 0.000339200 0.000246244 -0.000098244 11 1 -0.000732589 -0.001047081 -0.001716812 12 1 0.001124193 0.001262906 0.001117142 13 1 -0.001583579 -0.001266451 -0.000050055 14 1 0.001751173 0.001048032 -0.000642904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706981 RMS 0.001361731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002708789 RMS 0.000803496 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00259 0.00274 0.01178 0.03760 0.03988 Eigenvalues --- 0.04241 0.04567 0.04639 0.04847 0.05386 Eigenvalues --- 0.07256 0.07292 0.08863 0.12139 0.12274 Eigenvalues --- 0.12410 0.14080 0.14219 0.15165 0.16641 Eigenvalues --- 0.20388 0.22398 0.27296 0.29070 0.30273 Eigenvalues --- 0.32353 0.33227 0.33296 0.33641 0.33752 Eigenvalues --- 0.33836 0.34097 0.34231 0.34347 0.34918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83192479D-04 EMin= 2.58642461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01690692 RMS(Int)= 0.00029978 Iteration 2 RMS(Cart)= 0.00029067 RMS(Int)= 0.00008890 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008890 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89214 0.00008 0.00000 0.00043 0.00043 2.89258 R2 2.06545 0.00002 0.00000 -0.00011 -0.00011 2.06534 R3 2.06679 0.00013 0.00000 -0.00023 -0.00023 2.06656 R4 2.06706 -0.00018 0.00000 0.00045 0.00045 2.06751 R5 2.92567 0.00003 0.00000 0.00038 0.00038 2.92605 R6 2.06711 -0.00037 0.00000 -0.00020 -0.00020 2.06691 R7 2.06917 0.00035 0.00000 -0.00035 -0.00035 2.06881 R8 2.89212 0.00008 0.00000 0.00001 0.00001 2.89213 R9 2.06915 0.00035 0.00000 0.00030 0.00030 2.06945 R10 2.06710 -0.00036 0.00000 0.00002 0.00002 2.06712 R11 2.06545 0.00002 0.00000 0.00007 0.00007 2.06552 R12 2.06679 0.00013 0.00000 -0.00020 -0.00020 2.06659 R13 2.06706 -0.00019 0.00000 -0.00040 -0.00040 2.06667 A1 1.94695 0.00001 0.00000 0.00044 0.00044 1.94739 A2 1.94064 0.00067 0.00000 -0.00104 -0.00104 1.93960 A3 1.93784 -0.00069 0.00000 0.00145 0.00145 1.93929 A4 1.87922 -0.00022 0.00000 0.00091 0.00091 1.88013 A5 1.88001 0.00022 0.00000 -0.00114 -0.00114 1.87887 A6 1.87610 0.00000 0.00000 -0.00068 -0.00068 1.87542 A7 1.98347 0.00012 0.00000 -0.00054 -0.00073 1.98275 A8 1.93055 -0.00215 0.00000 -0.02762 -0.02759 1.90296 A9 1.87351 0.00212 0.00000 0.02718 0.02721 1.90072 A10 1.91856 0.00106 0.00000 0.00104 0.00082 1.91938 A11 1.90717 -0.00108 0.00000 0.00046 0.00028 1.90746 A12 1.84472 -0.00005 0.00000 0.00053 0.00075 1.84547 A13 1.98342 0.00011 0.00000 0.00082 0.00064 1.98406 A14 1.90715 -0.00108 0.00000 0.00043 0.00023 1.90738 A15 1.91855 0.00106 0.00000 0.00006 -0.00013 1.91842 A16 1.87352 0.00212 0.00000 0.02719 0.02721 1.90073 A17 1.93059 -0.00215 0.00000 -0.02666 -0.02662 1.90396 A18 1.84477 -0.00005 0.00000 -0.00100 -0.00078 1.84399 A19 1.94696 0.00001 0.00000 -0.00023 -0.00023 1.94674 A20 1.94063 0.00067 0.00000 -0.00138 -0.00138 1.93925 A21 1.93782 -0.00069 0.00000 0.00088 0.00088 1.93870 A22 1.87926 -0.00022 0.00000 -0.00053 -0.00053 1.87873 A23 1.88000 0.00022 0.00000 0.00035 0.00035 1.88035 A24 1.87610 0.00001 0.00000 0.00096 0.00096 1.87705 D1 3.11992 0.00001 0.00000 0.00814 0.00813 3.12805 D2 -0.99549 -0.00020 0.00000 -0.01257 -0.01244 -1.00792 D3 1.00903 -0.00018 0.00000 -0.01106 -0.01117 0.99785 D4 -1.06521 0.00020 0.00000 0.00889 0.00887 -1.05634 D5 1.10257 -0.00001 0.00000 -0.01182 -0.01169 1.09088 D6 3.10708 0.00001 0.00000 -0.01031 -0.01043 3.09665 D7 1.02278 0.00019 0.00000 0.00830 0.00829 1.03106 D8 -3.09263 -0.00001 0.00000 -0.01241 -0.01228 -3.10491 D9 -1.08811 0.00000 0.00000 -0.01090 -0.01101 -1.09913 D10 -2.07346 -0.00271 0.00000 0.00000 0.00000 -2.07345 D11 0.01842 -0.00070 0.00000 0.03545 0.03543 0.05385 D12 2.03549 -0.00078 0.00000 0.03453 0.03455 2.07004 D13 2.03548 -0.00078 0.00000 0.03605 0.03607 2.07155 D14 -2.15583 0.00122 0.00000 0.07150 0.07150 -2.08433 D15 -0.13876 0.00114 0.00000 0.07058 0.07061 -0.06814 D16 0.01845 -0.00070 0.00000 0.03456 0.03455 0.05300 D17 2.11032 0.00130 0.00000 0.07001 0.06998 2.18030 D18 -2.15579 0.00122 0.00000 0.06909 0.06909 -2.08670 D19 3.12015 0.00001 0.00000 0.00496 0.00496 3.12511 D20 -1.06494 0.00019 0.00000 0.00319 0.00319 -1.06175 D21 1.02302 0.00019 0.00000 0.00407 0.00407 1.02709 D22 1.00931 -0.00018 0.00000 -0.01507 -0.01519 0.99411 D23 3.10741 0.00001 0.00000 -0.01684 -0.01696 3.09045 D24 -1.08782 0.00000 0.00000 -0.01596 -0.01608 -1.10390 D25 -0.99529 -0.00019 0.00000 -0.01527 -0.01516 -1.01045 D26 1.10281 -0.00001 0.00000 -0.01704 -0.01692 1.08589 D27 -3.09242 -0.00001 0.00000 -0.01616 -0.01604 -3.10846 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.061474 0.001800 NO RMS Displacement 0.016892 0.001200 NO Predicted change in Energy=-2.488949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707732 -0.564218 0.683286 2 6 0 0.528313 0.305236 0.439900 3 6 0 1.835389 -0.303481 1.004308 4 6 0 2.506466 0.563884 2.071830 5 1 0 3.415167 0.094457 2.457326 6 1 0 2.784185 1.541386 1.667715 7 1 0 1.835385 0.735535 2.918126 8 1 0 -1.612073 -0.097863 0.284309 9 1 0 -0.600733 -1.543377 0.208203 10 1 0 -0.865958 -0.733788 1.752501 11 1 0 1.620611 -1.288796 1.431252 12 1 0 2.544658 -0.482478 0.191010 13 1 0 0.632763 0.484017 -0.634085 14 1 0 0.363853 1.289485 0.890152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530685 0.000000 3 C 2.576529 1.548399 0.000000 4 C 3.678551 2.577437 1.530448 0.000000 5 H 4.536449 3.528223 2.182960 1.093026 0.000000 6 H 4.194777 2.850360 2.178039 1.093593 1.765000 7 H 3.626474 2.834643 2.177672 1.093632 1.766077 8 H 1.092933 2.183564 3.527843 4.538228 5.480158 9 H 1.093574 2.178486 2.847071 4.191460 4.885540 10 H 1.094080 2.178643 2.835883 3.627556 4.417103 11 H 2.550617 2.171827 1.095105 2.151163 2.487297 12 H 3.290450 2.179010 1.093872 2.152630 2.495362 13 H 2.152020 1.093762 2.179632 3.292281 4.177362 14 H 2.151117 1.094770 2.171634 2.552186 3.632443 6 7 8 9 10 6 H 0.000000 7 H 1.764410 0.000000 8 H 4.891629 4.417750 0.000000 9 H 4.806621 4.297882 1.765818 0.000000 10 H 4.301993 3.288593 1.765412 1.763699 0.000000 11 H 3.069161 2.520881 3.630984 2.548534 2.567929 12 H 2.516755 3.069819 4.175530 3.319531 3.759483 13 H 3.323391 3.758692 2.494258 2.518191 3.070017 14 H 2.554616 2.566115 2.489190 3.069298 2.519864 11 12 13 14 11 H 0.000000 12 H 1.744194 0.000000 13 H 2.895570 2.295699 0.000000 14 H 2.918863 2.895611 1.744818 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0135787 3.7504963 3.7393862 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6223226862 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002227 0.002307 0.005032 Rot= 1.000000 -0.000229 -0.000007 0.000251 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503884371 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010050 -0.000049330 0.000136564 2 6 -0.000110869 -0.000114869 0.000284033 3 6 -0.000098987 -0.000335471 0.000012982 4 6 0.000198916 0.000013561 -0.000325632 5 1 -0.000058914 -0.000018875 0.000050727 6 1 -0.000079584 0.000053189 0.000058404 7 1 -0.000032751 0.000048938 0.000123944 8 1 -0.000004475 0.000006961 -0.000073084 9 1 -0.000024032 0.000023012 -0.000070284 10 1 0.000080772 0.000054140 -0.000087852 11 1 -0.000013679 0.000119939 -0.000068669 12 1 0.000083975 0.000090761 0.000053086 13 1 0.000024205 0.000008466 -0.000034738 14 1 0.000025372 0.000099579 -0.000059481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335471 RMS 0.000110780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131973 RMS 0.000052094 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.49D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 9.3113D-01 5.2212D-01 Trust test= 9.97D-01 RLast= 1.74D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00274 0.01184 0.03781 0.03985 Eigenvalues --- 0.04227 0.04567 0.04637 0.04853 0.05381 Eigenvalues --- 0.07258 0.07285 0.08812 0.12145 0.12277 Eigenvalues --- 0.12411 0.14103 0.14214 0.15107 0.16629 Eigenvalues --- 0.20373 0.22432 0.27298 0.29069 0.30271 Eigenvalues --- 0.32379 0.33227 0.33295 0.33649 0.33755 Eigenvalues --- 0.33837 0.34097 0.34233 0.34349 0.34918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53657137D-06 EMin= 2.60003261D-03 Quartic linear search produced a step of 0.02877. Iteration 1 RMS(Cart)= 0.00174022 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89258 -0.00009 0.00001 -0.00036 -0.00035 2.89223 R2 2.06534 0.00003 -0.00000 0.00010 0.00009 2.06544 R3 2.06656 0.00001 -0.00001 0.00003 0.00002 2.06658 R4 2.06751 -0.00011 0.00001 -0.00033 -0.00031 2.06720 R5 2.92605 -0.00002 0.00001 -0.00006 -0.00005 2.92600 R6 2.06691 0.00004 -0.00001 0.00016 0.00016 2.06707 R7 2.06881 0.00006 -0.00001 0.00018 0.00017 2.06898 R8 2.89213 0.00000 0.00000 0.00005 0.00005 2.89218 R9 2.06945 -0.00013 0.00001 -0.00049 -0.00048 2.06897 R10 2.06712 0.00000 0.00000 0.00004 0.00004 2.06716 R11 2.06552 -0.00002 0.00000 -0.00006 -0.00006 2.06546 R12 2.06659 0.00001 -0.00001 -0.00001 -0.00002 2.06657 R13 2.06667 0.00012 -0.00001 0.00044 0.00042 2.06709 A1 1.94739 -0.00003 0.00001 -0.00036 -0.00035 1.94704 A2 1.93960 0.00001 -0.00003 -0.00007 -0.00010 1.93950 A3 1.93929 -0.00009 0.00004 -0.00026 -0.00022 1.93907 A4 1.88013 -0.00002 0.00003 -0.00049 -0.00047 1.87967 A5 1.87887 0.00007 -0.00003 0.00061 0.00058 1.87945 A6 1.87542 0.00006 -0.00002 0.00062 0.00061 1.87603 A7 1.98275 0.00009 -0.00002 0.00064 0.00061 1.98335 A8 1.90296 -0.00003 -0.00079 0.00040 -0.00039 1.90257 A9 1.90072 0.00002 0.00078 0.00001 0.00080 1.90152 A10 1.91938 -0.00005 0.00002 -0.00065 -0.00064 1.91874 A11 1.90746 -0.00002 0.00001 0.00018 0.00019 1.90764 A12 1.84547 -0.00001 0.00002 -0.00067 -0.00064 1.84483 A13 1.98406 -0.00011 0.00002 -0.00082 -0.00081 1.98325 A14 1.90738 0.00000 0.00001 0.00036 0.00036 1.90774 A15 1.91842 0.00009 -0.00000 0.00032 0.00031 1.91873 A16 1.90073 0.00009 0.00078 0.00012 0.00091 1.90164 A17 1.90396 -0.00007 -0.00077 -0.00054 -0.00130 1.90266 A18 1.84399 0.00001 -0.00002 0.00066 0.00065 1.84463 A19 1.94674 -0.00000 -0.00001 0.00029 0.00028 1.94702 A20 1.93925 0.00005 -0.00004 0.00023 0.00019 1.93944 A21 1.93870 0.00005 0.00003 0.00021 0.00024 1.93893 A22 1.87873 0.00003 -0.00002 0.00076 0.00075 1.87947 A23 1.88035 -0.00006 0.00001 -0.00072 -0.00071 1.87964 A24 1.87705 -0.00008 0.00003 -0.00083 -0.00080 1.87626 D1 3.12805 0.00004 0.00023 -0.00125 -0.00102 3.12703 D2 -1.00792 0.00001 -0.00036 -0.00135 -0.00171 -1.00963 D3 0.99785 -0.00001 -0.00032 -0.00193 -0.00225 0.99560 D4 -1.05634 -0.00001 0.00026 -0.00217 -0.00192 -1.05826 D5 1.09088 -0.00003 -0.00034 -0.00228 -0.00261 1.08827 D6 3.09665 -0.00005 -0.00030 -0.00285 -0.00315 3.09350 D7 1.03106 0.00002 0.00024 -0.00161 -0.00137 1.02969 D8 -3.10491 -0.00000 -0.00035 -0.00171 -0.00206 -3.10697 D9 -1.09913 -0.00002 -0.00032 -0.00228 -0.00260 -1.10173 D10 -2.07345 -0.00008 0.00000 0.00000 0.00000 -2.07345 D11 0.05385 -0.00003 0.00102 -0.00014 0.00088 0.05473 D12 2.07004 0.00003 0.00099 0.00104 0.00204 2.07207 D13 2.07155 -0.00006 0.00104 -0.00048 0.00056 2.07211 D14 -2.08433 -0.00002 0.00206 -0.00062 0.00144 -2.08289 D15 -0.06814 0.00004 0.00203 0.00056 0.00259 -0.06555 D16 0.05300 -0.00001 0.00099 0.00059 0.00158 0.05458 D17 2.18030 0.00003 0.00201 0.00045 0.00246 2.18276 D18 -2.08670 0.00010 0.00199 0.00163 0.00361 -2.08308 D19 3.12511 -0.00002 0.00014 0.00254 0.00269 3.12779 D20 -1.06175 0.00004 0.00009 0.00386 0.00396 -1.05779 D21 1.02709 0.00001 0.00012 0.00312 0.00323 1.03032 D22 0.99411 -0.00002 -0.00044 0.00255 0.00211 0.99622 D23 3.09045 0.00005 -0.00049 0.00387 0.00338 3.09383 D24 -1.10390 0.00002 -0.00046 0.00312 0.00266 -1.10124 D25 -1.01045 -0.00004 -0.00044 0.00199 0.00155 -1.00889 D26 1.08589 0.00003 -0.00049 0.00331 0.00282 1.08871 D27 -3.10846 -0.00000 -0.00046 0.00256 0.00210 -3.10636 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007471 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-9.620654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708060 -0.563771 0.683548 2 6 0 0.528636 0.304430 0.440152 3 6 0 1.835547 -0.304514 1.004628 4 6 0 2.506160 0.563875 2.071646 5 1 0 3.416350 0.096466 2.455994 6 1 0 2.780231 1.542624 1.668088 7 1 0 1.836034 0.733515 2.919393 8 1 0 -1.611917 -0.095949 0.285056 9 1 0 -0.602549 -1.542434 0.207086 10 1 0 -0.865599 -0.733890 1.752608 11 1 0 1.621074 -1.289791 1.431163 12 1 0 2.545682 -0.482264 0.191782 13 1 0 0.633478 0.482006 -0.634078 14 1 0 0.365227 1.289698 0.888768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530500 0.000000 3 C 2.576867 1.548374 0.000000 4 C 3.678263 2.576759 1.530473 0.000000 5 H 4.537426 3.527855 2.183160 1.092996 0.000000 6 H 4.192182 2.847917 2.178193 1.093583 1.765451 7 H 3.626895 2.835497 2.178034 1.093856 1.765778 8 H 1.092982 2.183191 3.527930 4.537161 5.480280 9 H 1.093586 2.178257 2.848303 4.192516 4.888265 10 H 1.093914 2.178196 2.835495 3.626946 4.418069 11 H 2.551646 2.171880 1.094853 2.151668 2.488977 12 H 3.291704 2.179231 1.093894 2.151711 2.493922 13 H 2.151630 1.093844 2.179206 3.291593 4.176310 14 H 2.151606 1.094857 2.171814 2.551395 3.631715 6 7 8 9 10 6 H 0.000000 7 H 1.764066 0.000000 8 H 4.887603 4.417704 0.000000 9 H 4.805758 4.299214 1.765565 0.000000 10 H 4.299039 3.288387 1.765692 1.763967 0.000000 11 H 3.069585 2.520874 3.631948 2.550822 2.568247 12 H 2.516875 3.069460 4.176550 3.321980 3.759831 13 H 3.321660 3.759861 2.494121 2.516679 3.069512 14 H 2.550207 2.568278 2.488691 3.069568 2.521123 11 12 13 14 11 H 0.000000 12 H 1.744439 0.000000 13 H 2.894793 2.295296 0.000000 14 H 2.919779 2.894827 1.744530 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.0129111 3.7509256 3.7398330 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6260581015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.60D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000017 -0.000507 0.000123 Rot= 1.000000 0.000097 0.000015 0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503885360 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003575 -0.000007600 0.000035964 2 6 -0.000003334 -0.000030567 0.000017851 3 6 0.000014549 0.000003871 -0.000033518 4 6 0.000019029 -0.000015901 -0.000011944 5 1 -0.000009430 -0.000001985 0.000008620 6 1 -0.000008274 0.000001701 0.000003535 7 1 -0.000001333 0.000011934 0.000016722 8 1 -0.000000259 -0.000003041 -0.000010357 9 1 -0.000004603 0.000005956 -0.000008650 10 1 0.000007041 0.000006789 -0.000010562 11 1 -0.000006072 0.000005949 0.000007271 12 1 -0.000007346 0.000012381 0.000007692 13 1 0.000003309 0.000007164 -0.000013956 14 1 0.000000298 0.000003349 -0.000008667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035964 RMS 0.000012537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018980 RMS 0.000006501 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 68 out of 101 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= -9.89D-07 DEPred=-9.62D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.26D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00263 0.00278 0.01191 0.03789 0.03985 Eigenvalues --- 0.04152 0.04573 0.04638 0.04718 0.05374 Eigenvalues --- 0.07256 0.07262 0.08814 0.11956 0.12268 Eigenvalues --- 0.12359 0.14128 0.14219 0.15152 0.16606 Eigenvalues --- 0.20539 0.22479 0.27313 0.28995 0.30337 Eigenvalues --- 0.32345 0.33201 0.33260 0.33534 0.33678 Eigenvalues --- 0.33856 0.34107 0.34237 0.34358 0.34903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.29232718D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95786 0.04214 Iteration 1 RMS(Cart)= 0.00018613 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89223 0.00000 0.00001 -0.00002 -0.00000 2.89222 R2 2.06544 0.00000 -0.00000 0.00001 0.00001 2.06545 R3 2.06658 -0.00000 -0.00000 -0.00001 -0.00001 2.06657 R4 2.06720 -0.00001 0.00001 -0.00006 -0.00004 2.06715 R5 2.92600 -0.00001 0.00000 -0.00003 -0.00003 2.92597 R6 2.06707 0.00002 -0.00001 0.00006 0.00005 2.06712 R7 2.06898 -0.00000 -0.00001 0.00001 0.00000 2.06898 R8 2.89218 0.00001 -0.00000 0.00003 0.00002 2.89220 R9 2.06897 -0.00000 0.00002 -0.00003 -0.00001 2.06896 R10 2.06716 -0.00001 -0.00000 -0.00003 -0.00003 2.06713 R11 2.06546 -0.00000 0.00000 -0.00001 -0.00001 2.06545 R12 2.06657 -0.00000 0.00000 -0.00001 -0.00001 2.06657 R13 2.06709 0.00002 -0.00002 0.00007 0.00005 2.06714 A1 1.94704 -0.00000 0.00001 -0.00006 -0.00005 1.94700 A2 1.93950 0.00000 0.00000 -0.00002 -0.00002 1.93948 A3 1.93907 -0.00001 0.00001 -0.00002 -0.00001 1.93906 A4 1.87967 -0.00001 0.00002 -0.00012 -0.00010 1.87957 A5 1.87945 0.00001 -0.00002 0.00010 0.00008 1.87953 A6 1.87603 0.00001 -0.00003 0.00012 0.00010 1.87613 A7 1.98335 0.00000 -0.00003 0.00005 0.00003 1.98338 A8 1.90257 0.00000 0.00002 -0.00002 -0.00000 1.90256 A9 1.90152 -0.00000 -0.00003 0.00008 0.00004 1.90156 A10 1.91874 -0.00000 0.00003 -0.00004 -0.00002 1.91873 A11 1.90764 0.00000 -0.00001 0.00005 0.00004 1.90768 A12 1.84483 -0.00000 0.00003 -0.00012 -0.00009 1.84473 A13 1.98325 0.00002 0.00003 0.00004 0.00008 1.98333 A14 1.90774 -0.00001 -0.00001 -0.00004 -0.00006 1.90768 A15 1.91873 -0.00001 -0.00001 0.00001 -0.00001 1.91872 A16 1.90164 -0.00001 -0.00004 -0.00001 -0.00005 1.90159 A17 1.90266 -0.00000 0.00005 -0.00012 -0.00007 1.90259 A18 1.84463 0.00001 -0.00003 0.00013 0.00011 1.84474 A19 1.94702 0.00000 -0.00001 0.00001 -0.00000 1.94702 A20 1.93944 -0.00000 -0.00001 0.00003 0.00002 1.93946 A21 1.93893 0.00002 -0.00001 0.00010 0.00009 1.93902 A22 1.87947 0.00000 -0.00003 0.00011 0.00008 1.87956 A23 1.87964 -0.00001 0.00003 -0.00013 -0.00010 1.87954 A24 1.87626 -0.00001 0.00003 -0.00014 -0.00010 1.87615 D1 3.12703 0.00000 0.00004 -0.00004 0.00000 3.12703 D2 -1.00963 0.00000 0.00007 -0.00008 -0.00001 -1.00964 D3 0.99560 0.00000 0.00009 -0.00019 -0.00010 0.99550 D4 -1.05826 -0.00000 0.00008 -0.00025 -0.00016 -1.05842 D5 1.08827 -0.00000 0.00011 -0.00028 -0.00017 1.08810 D6 3.09350 -0.00001 0.00013 -0.00039 -0.00026 3.09324 D7 1.02969 0.00000 0.00006 -0.00012 -0.00006 1.02964 D8 -3.10697 0.00000 0.00009 -0.00015 -0.00006 -3.10703 D9 -1.10173 -0.00000 0.00011 -0.00026 -0.00015 -1.10189 D10 -2.07345 0.00001 -0.00000 0.00000 0.00000 -2.07345 D11 0.05473 0.00000 -0.00004 -0.00002 -0.00005 0.05468 D12 2.07207 0.00000 -0.00009 0.00012 0.00004 2.07211 D13 2.07211 0.00000 -0.00002 0.00002 -0.00000 2.07210 D14 -2.08289 -0.00000 -0.00006 0.00001 -0.00005 -2.08295 D15 -0.06555 -0.00000 -0.00011 0.00015 0.00004 -0.06552 D16 0.05458 0.00001 -0.00007 0.00017 0.00010 0.05468 D17 2.18276 0.00000 -0.00010 0.00015 0.00005 2.18281 D18 -2.08308 0.00000 -0.00015 0.00029 0.00014 -2.08294 D19 3.12779 -0.00001 -0.00011 -0.00041 -0.00052 3.12727 D20 -1.05779 -0.00000 -0.00017 -0.00023 -0.00040 -1.05819 D21 1.03032 -0.00000 -0.00014 -0.00032 -0.00046 1.02987 D22 0.99622 -0.00000 -0.00009 -0.00037 -0.00046 0.99576 D23 3.09383 0.00000 -0.00014 -0.00020 -0.00034 3.09349 D24 -1.10124 0.00000 -0.00011 -0.00028 -0.00040 -1.10164 D25 -1.00889 -0.00000 -0.00007 -0.00046 -0.00052 -1.00942 D26 1.08871 0.00000 -0.00012 -0.00029 -0.00041 1.08830 D27 -3.10636 -0.00000 -0.00009 -0.00037 -0.00046 -3.10682 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.148201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5484 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5572 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.125 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1004 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6969 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6846 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4884 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6378 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.0091 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.9488 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.9359 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2999 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7008 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.632 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3053 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.9349 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.9557 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.0143 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.6897 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5558 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1219 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0928 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.686 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6954 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5015 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.1656 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -57.8477 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 57.0438 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.6336 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 62.3532 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 177.2446 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.9971 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -178.0162 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -63.1247 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -118.8001 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 3.1359 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 118.721 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 118.723 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -119.341 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -3.7559 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 3.127 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 125.0631 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -119.3518 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.2092 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.6069 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.0332 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.0794 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 177.2633 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -63.0966 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.8054 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.3785 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -177.9814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925399 RMS(Int)= 0.00636863 Iteration 2 RMS(Cart)= 0.00005816 RMS(Int)= 0.00636854 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636854 Iteration 1 RMS(Cart)= 0.00609742 RMS(Int)= 0.00418712 Iteration 2 RMS(Cart)= 0.00401500 RMS(Int)= 0.00463460 Iteration 3 RMS(Cart)= 0.00264250 RMS(Int)= 0.00532707 Iteration 4 RMS(Cart)= 0.00173863 RMS(Int)= 0.00589691 Iteration 5 RMS(Cart)= 0.00114371 RMS(Int)= 0.00630741 Iteration 6 RMS(Cart)= 0.00075225 RMS(Int)= 0.00658979 Iteration 7 RMS(Cart)= 0.00049474 RMS(Int)= 0.00678016 Iteration 8 RMS(Cart)= 0.00032536 RMS(Int)= 0.00690718 Iteration 9 RMS(Cart)= 0.00021396 RMS(Int)= 0.00699146 Iteration 10 RMS(Cart)= 0.00014070 RMS(Int)= 0.00704719 Iteration 11 RMS(Cart)= 0.00009252 RMS(Int)= 0.00708396 Iteration 12 RMS(Cart)= 0.00006084 RMS(Int)= 0.00710820 Iteration 13 RMS(Cart)= 0.00004001 RMS(Int)= 0.00712417 Iteration 14 RMS(Cart)= 0.00002631 RMS(Int)= 0.00713468 Iteration 15 RMS(Cart)= 0.00001730 RMS(Int)= 0.00714159 Iteration 16 RMS(Cart)= 0.00001138 RMS(Int)= 0.00714614 Iteration 17 RMS(Cart)= 0.00000748 RMS(Int)= 0.00714913 Iteration 18 RMS(Cart)= 0.00000492 RMS(Int)= 0.00715110 Iteration 19 RMS(Cart)= 0.00000323 RMS(Int)= 0.00715239 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00715324 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715380 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700701 -0.555683 0.699785 2 6 0 0.536708 0.299144 0.415743 3 6 0 1.847762 -0.299192 0.981918 4 6 0 2.489374 0.555706 2.077379 5 1 0 3.396691 0.089993 2.470471 6 1 0 2.761268 1.544400 1.697203 7 1 0 1.801674 0.703211 2.915219 8 1 0 -1.608929 -0.089792 0.309020 9 1 0 -0.610547 -1.544317 0.241030 10 1 0 -0.839001 -0.703375 1.774838 11 1 0 1.640587 -1.284515 1.411935 12 1 0 2.558239 -0.474402 0.168843 13 1 0 0.641429 0.474329 -0.658920 14 1 0 0.365742 1.284492 0.861369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530552 0.000000 3 C 2.576830 1.548362 0.000000 4 C 3.648223 2.576775 1.530539 0.000000 5 H 4.510083 3.527770 2.183217 1.092993 0.000000 6 H 4.170182 2.853326 2.178292 1.093607 1.765505 7 H 3.571392 2.830334 2.178207 1.093922 1.765763 8 H 1.092991 2.183212 3.527797 4.509972 5.455312 9 H 1.093609 2.178317 2.853513 4.170346 4.868197 10 H 1.093928 2.178247 2.830332 3.571400 4.365138 11 H 2.553425 2.172308 1.094850 2.132995 2.468537 12 H 3.302907 2.178514 1.093877 2.169879 2.513769 13 H 2.169866 1.093872 2.178514 3.302856 4.187156 14 H 2.132992 1.094862 2.172319 2.553355 3.633551 6 7 8 9 10 6 H 0.000000 7 H 1.764081 0.000000 8 H 4.867879 4.365012 0.000000 9 H 4.798932 4.245171 1.765511 0.000000 10 H 4.245051 3.201893 1.765756 1.764070 0.000000 11 H 3.056151 2.497372 3.633612 2.550710 2.572504 12 H 2.540209 3.082489 4.187226 3.345316 3.764690 13 H 3.345158 3.764707 2.513811 2.540135 3.082505 14 H 2.550434 2.572564 2.468414 3.056161 2.497488 11 12 13 14 11 H 0.000000 12 H 1.744605 0.000000 13 H 2.894873 2.293348 0.000000 14 H 2.920299 2.894882 1.744604 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.5780911 3.8010633 3.7598212 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7120658592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.94D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002985 0.000713 -0.006957 Rot= 1.000000 -0.000061 -0.000008 0.000122 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503683824 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332709 -0.001423103 -0.002443576 2 6 -0.000412541 0.001711578 0.003160849 3 6 -0.002013667 -0.001712231 0.002465203 4 6 0.001552453 0.001421172 -0.001920049 5 1 -0.000000684 -0.000007554 0.000018081 6 1 0.000155892 0.000217730 0.000299180 7 1 -0.000150117 -0.000240874 -0.000320491 8 1 -0.000013174 0.000006999 0.000010592 9 1 -0.000325301 -0.000217435 0.000090480 10 1 0.000337036 0.000241853 -0.000110485 11 1 -0.000711389 -0.001019962 -0.001741923 12 1 0.001076507 0.001267232 0.001161516 13 1 -0.001583263 -0.001266011 0.000008937 14 1 0.001755539 0.001020605 -0.000678315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160849 RMS 0.001199767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208101 RMS 0.000729973 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00278 0.01192 0.03774 0.03987 Eigenvalues --- 0.04162 0.04573 0.04638 0.04716 0.05378 Eigenvalues --- 0.07254 0.07265 0.08815 0.11954 0.12268 Eigenvalues --- 0.12360 0.14107 0.14223 0.15154 0.16615 Eigenvalues --- 0.20563 0.22453 0.27313 0.28997 0.30346 Eigenvalues --- 0.32345 0.33201 0.33259 0.33534 0.33675 Eigenvalues --- 0.33855 0.34107 0.34235 0.34353 0.34903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80857148D-04 EMin= 2.63412825D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01666220 RMS(Int)= 0.00029409 Iteration 2 RMS(Cart)= 0.00028596 RMS(Int)= 0.00008744 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008744 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89232 0.00005 0.00000 0.00006 0.00006 2.89239 R2 2.06545 0.00001 0.00000 0.00004 0.00004 2.06549 R3 2.06662 0.00013 0.00000 -0.00025 -0.00025 2.06637 R4 2.06722 -0.00018 0.00000 -0.00019 -0.00019 2.06704 R5 2.92598 -0.00006 0.00000 -0.00018 -0.00018 2.92580 R6 2.06712 -0.00036 0.00000 0.00031 0.00031 2.06743 R7 2.06899 0.00037 0.00000 -0.00011 -0.00011 2.06888 R8 2.89230 0.00005 0.00000 0.00018 0.00018 2.89248 R9 2.06897 0.00037 0.00000 -0.00008 -0.00008 2.06889 R10 2.06713 -0.00037 0.00000 -0.00030 -0.00030 2.06682 R11 2.06546 0.00001 0.00000 -0.00009 -0.00009 2.06537 R12 2.06662 0.00013 0.00000 -0.00023 -0.00023 2.06638 R13 2.06721 -0.00018 0.00000 0.00039 0.00039 2.06760 A1 1.94700 0.00001 0.00000 -0.00021 -0.00021 1.94679 A2 1.93949 0.00067 0.00000 -0.00112 -0.00112 1.93837 A3 1.93906 -0.00068 0.00000 0.00103 0.00103 1.94009 A4 1.87954 -0.00022 0.00000 -0.00031 -0.00032 1.87923 A5 1.87952 0.00022 0.00000 -0.00005 -0.00005 1.87947 A6 1.87614 0.00000 0.00000 0.00068 0.00068 1.87682 A7 1.98327 0.00007 0.00000 -0.00008 -0.00026 1.98301 A8 1.92748 -0.00193 0.00000 -0.02705 -0.02702 1.90046 A9 1.87640 0.00193 0.00000 0.02739 0.02741 1.90381 A10 1.91778 0.00105 0.00000 0.00073 0.00053 1.91831 A11 1.90834 -0.00108 0.00000 0.00039 0.00020 1.90854 A12 1.84490 -0.00004 0.00000 -0.00057 -0.00036 1.84455 A13 1.98322 0.00007 0.00000 0.00057 0.00039 1.98361 A14 1.90834 -0.00108 0.00000 -0.00038 -0.00057 1.90777 A15 1.91778 0.00105 0.00000 0.00067 0.00047 1.91824 A16 1.87643 0.00193 0.00000 0.02665 0.02668 1.90311 A17 1.92751 -0.00193 0.00000 -0.02731 -0.02728 1.90023 A18 1.84491 -0.00004 0.00000 0.00065 0.00086 1.84577 A19 1.94702 0.00001 0.00000 0.00001 0.00001 1.94702 A20 1.93948 0.00067 0.00000 -0.00089 -0.00089 1.93858 A21 1.93903 -0.00068 0.00000 0.00168 0.00168 1.94071 A22 1.87953 -0.00022 0.00000 0.00076 0.00076 1.88030 A23 1.87954 0.00022 0.00000 -0.00107 -0.00107 1.87846 A24 1.87617 0.00000 0.00000 -0.00054 -0.00054 1.87563 D1 3.11538 -0.00009 0.00000 0.00769 0.00769 3.12307 D2 -1.00361 -0.00015 0.00000 -0.01247 -0.01235 -1.01596 D3 1.00113 -0.00013 0.00000 -0.01197 -0.01209 0.98904 D4 -1.07009 0.00010 0.00000 0.00639 0.00638 -1.06371 D5 1.09410 0.00004 0.00000 -0.01377 -0.01365 1.08045 D6 3.09884 0.00006 0.00000 -0.01328 -0.01340 3.08544 D7 1.01799 0.00010 0.00000 0.00719 0.00719 1.02517 D8 -3.10101 0.00003 0.00000 -0.01297 -0.01285 -3.11385 D9 -1.09626 0.00005 0.00000 -0.01248 -0.01260 -1.10886 D10 -2.01062 -0.00221 0.00000 0.00000 0.00000 -2.01062 D11 0.08565 -0.00046 0.00000 0.03409 0.03407 0.11972 D12 2.10313 -0.00053 0.00000 0.03502 0.03504 2.13817 D13 2.10312 -0.00053 0.00000 0.03510 0.03512 2.13825 D14 -2.08379 0.00122 0.00000 0.06919 0.06919 -2.01459 D15 -0.06631 0.00115 0.00000 0.07013 0.07017 0.00386 D16 0.08565 -0.00046 0.00000 0.03515 0.03514 0.12079 D17 2.18192 0.00129 0.00000 0.06924 0.06921 2.25113 D18 -2.08378 0.00122 0.00000 0.07018 0.07018 -2.01360 D19 3.11562 -0.00009 0.00000 0.00339 0.00338 3.11901 D20 -1.06986 0.00010 0.00000 0.00375 0.00375 -1.06611 D21 1.01822 0.00009 0.00000 0.00360 0.00360 1.02182 D22 1.00139 -0.00013 0.00000 -0.01519 -0.01531 0.98608 D23 3.09909 0.00006 0.00000 -0.01483 -0.01494 3.08415 D24 -1.09601 0.00005 0.00000 -0.01498 -0.01510 -1.11111 D25 -1.00340 -0.00015 0.00000 -0.01659 -0.01647 -1.01986 D26 1.09430 0.00004 0.00000 -0.01622 -0.01610 1.07820 D27 -3.10080 0.00003 0.00000 -0.01638 -0.01625 -3.11705 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.061357 0.001800 NO RMS Displacement 0.016650 0.001200 NO Predicted change in Energy=-2.476132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703168 -0.553682 0.704111 2 6 0 0.534877 0.300399 0.420413 3 6 0 1.845342 -0.299801 0.985713 4 6 0 2.488563 0.553050 2.081961 5 1 0 3.397255 0.087363 2.471764 6 1 0 2.757778 1.542790 1.702959 7 1 0 1.803849 0.698498 2.922867 8 1 0 -1.610012 -0.090247 0.307205 9 1 0 -0.610095 -1.543804 0.249480 10 1 0 -0.846252 -0.696772 1.779059 11 1 0 1.643524 -1.299688 1.383335 12 1 0 2.568741 -0.441933 0.177810 13 1 0 0.626403 0.443418 -0.660367 14 1 0 0.383491 1.300409 0.839526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530586 0.000000 3 C 2.576559 1.548265 0.000000 4 C 3.648352 2.577103 1.530636 0.000000 5 H 4.510987 3.527979 2.183272 1.092946 0.000000 6 H 4.167859 2.851272 2.177642 1.093484 1.765860 7 H 3.574349 2.833911 2.179654 1.094126 1.765198 8 H 1.093010 2.183110 3.527571 4.512417 5.457983 9 H 1.093478 2.177445 2.849342 4.166109 4.863959 10 H 1.093829 2.178941 2.834018 3.574184 4.370590 11 H 2.554376 2.171773 1.094809 2.152860 2.486797 12 H 3.315851 2.178650 1.093716 2.149932 2.495759 13 H 2.150295 1.094037 2.178937 3.316628 4.196980 14 H 2.153327 1.094802 2.172338 2.556075 3.635719 6 7 8 9 10 6 H 0.000000 7 H 1.763799 0.000000 8 H 4.867498 4.372443 0.000000 9 H 4.793979 4.242882 1.765218 0.000000 10 H 4.243874 3.205950 1.765660 1.764326 0.000000 11 H 3.069756 2.527570 3.634047 2.534565 2.592120 12 H 2.510167 3.069361 4.195522 3.365153 3.780359 13 H 3.367000 3.780346 2.494503 2.511135 3.069127 14 H 2.538013 2.592302 2.488241 3.070002 2.526602 11 12 13 14 11 H 0.000000 12 H 1.745010 0.000000 13 H 2.872224 2.293265 0.000000 14 H 2.940054 2.872097 1.744454 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.5866307 3.7991823 3.7578735 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.6967361968 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.78D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.002331 0.001760 0.005060 Rot= 1.000000 -0.000191 -0.000059 0.000255 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503931980 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063460 0.000290692 0.000238348 2 6 0.000062543 -0.000297318 -0.000470795 3 6 0.000143887 0.000384037 -0.000077390 4 6 -0.000378465 -0.000130910 0.000412697 5 1 0.000052473 0.000015845 -0.000046012 6 1 0.000042416 0.000002657 -0.000013068 7 1 0.000007264 -0.000064271 -0.000105349 8 1 -0.000005388 0.000016499 0.000055480 9 1 0.000023417 -0.000041349 0.000049498 10 1 -0.000030097 -0.000037210 0.000053006 11 1 0.000050490 -0.000053859 -0.000112008 12 1 0.000064962 -0.000012172 -0.000060878 13 1 -0.000003674 -0.000097674 0.000073569 14 1 0.000033632 0.000025033 0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470795 RMS 0.000157551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409939 RMS 0.000097122 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-04 DEPred=-2.48D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 9.3113D-01 5.1867D-01 Trust test= 1.00D+00 RLast= 1.73D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00278 0.01177 0.03790 0.03985 Eigenvalues --- 0.04153 0.04573 0.04637 0.04722 0.05371 Eigenvalues --- 0.07256 0.07266 0.08856 0.11955 0.12266 Eigenvalues --- 0.12361 0.14129 0.14224 0.15114 0.16598 Eigenvalues --- 0.20543 0.22486 0.27311 0.28995 0.30342 Eigenvalues --- 0.32333 0.33202 0.33262 0.33535 0.33681 Eigenvalues --- 0.33856 0.34107 0.34237 0.34368 0.34903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17264040D-06 EMin= 2.64844739D-03 Quartic linear search produced a step of 0.03366. Iteration 1 RMS(Cart)= 0.00171142 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89239 0.00001 0.00000 0.00001 0.00001 2.89240 R2 2.06549 -0.00001 0.00000 -0.00004 -0.00004 2.06545 R3 2.06637 0.00002 -0.00001 0.00004 0.00003 2.06641 R4 2.06704 0.00006 -0.00001 0.00025 0.00025 2.06728 R5 2.92580 -0.00007 -0.00001 -0.00015 -0.00016 2.92564 R6 2.06743 -0.00009 0.00001 -0.00024 -0.00023 2.06720 R7 2.06888 0.00002 -0.00000 -0.00001 -0.00001 2.06886 R8 2.89248 -0.00004 0.00001 -0.00010 -0.00009 2.89239 R9 2.06889 -0.00000 -0.00000 -0.00002 -0.00002 2.06887 R10 2.06682 0.00009 -0.00001 0.00031 0.00030 2.06712 R11 2.06537 0.00002 -0.00000 0.00006 0.00006 2.06543 R12 2.06638 0.00002 -0.00001 0.00003 0.00002 2.06640 R13 2.06760 -0.00009 0.00001 -0.00031 -0.00029 2.06730 A1 1.94679 0.00001 -0.00001 0.00029 0.00028 1.94707 A2 1.93837 0.00001 -0.00004 0.00001 -0.00003 1.93834 A3 1.94009 0.00003 0.00003 0.00014 0.00018 1.94027 A4 1.87923 0.00003 -0.00001 0.00057 0.00056 1.87979 A5 1.87947 -0.00004 -0.00000 -0.00044 -0.00044 1.87903 A6 1.87682 -0.00004 0.00002 -0.00060 -0.00058 1.87624 A7 1.98301 0.00002 -0.00001 0.00006 0.00005 1.98306 A8 1.90046 0.00015 -0.00091 0.00008 -0.00083 1.89962 A9 1.90381 -0.00016 0.00092 -0.00016 0.00077 1.90457 A10 1.91831 -0.00003 0.00002 -0.00071 -0.00070 1.91761 A11 1.90854 -0.00001 0.00001 0.00029 0.00029 1.90883 A12 1.84455 0.00002 -0.00001 0.00047 0.00047 1.84501 A13 1.98361 -0.00014 0.00001 -0.00060 -0.00059 1.98302 A14 1.90777 0.00006 -0.00002 0.00102 0.00100 1.90876 A15 1.91824 0.00002 0.00002 -0.00069 -0.00068 1.91756 A16 1.90311 -0.00009 0.00090 0.00057 0.00146 1.90457 A17 1.90023 0.00021 -0.00092 0.00035 -0.00056 1.89966 A18 1.84577 -0.00006 0.00003 -0.00066 -0.00062 1.84514 A19 1.94702 -0.00000 0.00000 0.00005 0.00005 1.94707 A20 1.93858 0.00002 -0.00003 -0.00024 -0.00027 1.93832 A21 1.94071 -0.00010 0.00006 -0.00045 -0.00040 1.94031 A22 1.88030 -0.00003 0.00003 -0.00042 -0.00040 1.87990 A23 1.87846 0.00006 -0.00004 0.00056 0.00052 1.87899 A24 1.87563 0.00005 -0.00002 0.00055 0.00053 1.87616 D1 3.12307 -0.00009 0.00026 -0.00013 0.00013 3.12320 D2 -1.01596 0.00000 -0.00042 -0.00094 -0.00135 -1.01731 D3 0.98904 0.00003 -0.00041 -0.00042 -0.00083 0.98820 D4 -1.06371 -0.00005 0.00021 0.00080 0.00101 -1.06270 D5 1.08045 0.00005 -0.00046 -0.00001 -0.00047 1.07998 D6 3.08544 0.00007 -0.00045 0.00050 0.00005 3.08549 D7 1.02517 -0.00008 0.00024 0.00014 0.00038 1.02555 D8 -3.11385 0.00002 -0.00043 -0.00068 -0.00110 -3.11496 D9 -1.10886 0.00004 -0.00042 -0.00016 -0.00059 -1.10944 D10 -2.01062 0.00041 0.00000 0.00000 0.00000 -2.01062 D11 0.11972 0.00025 0.00115 0.00107 0.00222 0.12194 D12 2.13817 0.00022 0.00118 0.00047 0.00166 2.13983 D13 2.13825 0.00021 0.00118 0.00038 0.00157 2.13981 D14 -2.01459 0.00005 0.00233 0.00146 0.00379 -2.01081 D15 0.00386 0.00003 0.00236 0.00086 0.00322 0.00708 D16 0.12079 0.00021 0.00118 0.00005 0.00124 0.12202 D17 2.25113 0.00004 0.00233 0.00113 0.00345 2.25459 D18 -2.01360 0.00002 0.00236 0.00053 0.00289 -2.01071 D19 3.11901 -0.00004 0.00011 0.00400 0.00411 3.12312 D20 -1.06611 -0.00006 0.00013 0.00333 0.00346 -1.06265 D21 1.02182 -0.00004 0.00012 0.00357 0.00369 1.02551 D22 0.98608 0.00005 -0.00052 0.00267 0.00215 0.98824 D23 3.08415 0.00002 -0.00050 0.00201 0.00150 3.08565 D24 -1.11111 0.00004 -0.00051 0.00224 0.00173 -1.10938 D25 -1.01986 0.00005 -0.00055 0.00296 0.00241 -1.01745 D26 1.07820 0.00002 -0.00054 0.00230 0.00176 1.07996 D27 -3.11705 0.00004 -0.00055 0.00253 0.00199 -3.11506 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006566 0.001800 NO RMS Displacement 0.001712 0.001200 NO Predicted change in Energy=-8.516187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703333 -0.552904 0.704157 2 6 0 0.535292 0.300381 0.420556 3 6 0 1.845242 -0.300404 0.986199 4 6 0 2.488042 0.552886 2.082285 5 1 0 3.398769 0.089294 2.469920 6 1 0 2.754304 1.543543 1.703562 7 1 0 1.804089 0.695498 2.924093 8 1 0 -1.609945 -0.089312 0.306960 9 1 0 -0.610283 -1.543535 0.250589 10 1 0 -0.847127 -0.695499 1.779209 11 1 0 1.644310 -1.301095 1.382215 12 1 0 2.568934 -0.441284 0.178127 13 1 0 0.627229 0.441346 -0.660335 14 1 0 0.384771 1.301087 0.838297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530593 0.000000 3 C 2.576537 1.548181 0.000000 4 C 3.647860 2.576496 1.530587 0.000000 5 H 4.511938 3.527599 2.183286 1.092979 0.000000 6 H 4.165232 2.848784 2.177416 1.093493 1.765639 7 H 3.574044 2.834371 2.179208 1.093970 1.765436 8 H 1.092990 2.183301 3.527640 4.511950 5.458710 9 H 1.093496 2.177443 2.848878 4.165298 4.864573 10 H 1.093959 2.179173 2.834399 3.574027 4.372713 11 H 2.555578 2.172426 1.094799 2.153886 2.488857 12 H 3.316157 2.178196 1.093873 2.149589 2.494485 13 H 2.149597 1.093914 2.178262 3.316177 4.195697 14 H 2.153892 1.094796 2.172470 2.555594 3.635220 6 7 8 9 10 6 H 0.000000 7 H 1.764025 0.000000 8 H 4.864502 4.372749 0.000000 9 H 4.791829 4.241472 1.765578 0.000000 10 H 4.241384 3.205398 1.765466 1.764069 0.000000 11 H 3.070393 2.527707 3.635212 2.534274 2.594535 12 H 2.510150 3.068809 4.195654 3.365654 3.781211 13 H 3.365604 3.781232 2.494434 2.510174 3.068797 14 H 2.534197 2.594561 2.488859 3.070409 2.527695 11 12 13 14 11 H 0.000000 12 H 1.744715 0.000000 13 H 2.870987 2.291784 0.000000 14 H 2.941707 2.870932 1.744659 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.5831473 3.8000330 3.7587042 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7016090681 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000122 0.000155 0.000061 Rot= 1.000000 0.000040 0.000056 0.000082 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503932816 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084602 0.000277218 0.000473946 2 6 -0.000006887 -0.000503453 -0.000528224 3 6 0.000358958 0.000508462 -0.000329611 4 6 -0.000303585 -0.000269505 0.000392159 5 1 0.000005666 0.000001766 -0.000000713 6 1 0.000006084 -0.000001737 -0.000001625 7 1 0.000000372 -0.000001378 -0.000005319 8 1 0.000002606 0.000002393 0.000004168 9 1 0.000003250 -0.000000889 0.000002066 10 1 -0.000003628 -0.000006357 0.000002164 11 1 -0.000003750 0.000010036 -0.000009992 12 1 0.000020522 -0.000008069 -0.000007883 13 1 -0.000003971 -0.000002221 0.000001282 14 1 0.000008966 -0.000006266 0.000007580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528224 RMS 0.000198623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504459 RMS 0.000107871 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.36D-07 DEPred=-8.52D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.17D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00269 0.00277 0.01235 0.03770 0.03985 Eigenvalues --- 0.04111 0.04588 0.04637 0.04691 0.05368 Eigenvalues --- 0.07254 0.07270 0.08886 0.11897 0.12262 Eigenvalues --- 0.12359 0.14095 0.14226 0.15097 0.16480 Eigenvalues --- 0.20515 0.22529 0.27270 0.28978 0.30363 Eigenvalues --- 0.32402 0.33165 0.33266 0.33419 0.33678 Eigenvalues --- 0.33849 0.34059 0.34153 0.34292 0.34904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.27275148D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95214 0.04786 Iteration 1 RMS(Cart)= 0.00025268 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89240 0.00000 -0.00000 0.00001 0.00001 2.89242 R2 2.06545 -0.00000 0.00000 -0.00001 -0.00001 2.06544 R3 2.06641 -0.00000 -0.00000 0.00000 0.00000 2.06641 R4 2.06728 0.00000 -0.00001 0.00002 0.00001 2.06729 R5 2.92564 -0.00001 0.00001 -0.00004 -0.00003 2.92561 R6 2.06720 -0.00000 0.00001 -0.00002 -0.00001 2.06719 R7 2.06886 -0.00000 0.00000 -0.00001 -0.00001 2.06885 R8 2.89239 0.00000 0.00000 -0.00001 -0.00000 2.89239 R9 2.06887 -0.00001 0.00000 -0.00003 -0.00003 2.06884 R10 2.06712 0.00002 -0.00001 0.00008 0.00006 2.06718 R11 2.06543 0.00000 -0.00000 0.00002 0.00001 2.06545 R12 2.06640 -0.00000 -0.00000 0.00000 0.00000 2.06640 R13 2.06730 -0.00000 0.00001 -0.00003 -0.00002 2.06728 A1 1.94707 -0.00000 -0.00001 -0.00001 -0.00002 1.94705 A2 1.93834 -0.00000 0.00000 -0.00002 -0.00002 1.93832 A3 1.94027 0.00001 -0.00001 0.00006 0.00005 1.94032 A4 1.87979 0.00000 -0.00003 0.00007 0.00004 1.87983 A5 1.87903 -0.00000 0.00002 -0.00004 -0.00002 1.87902 A6 1.87624 -0.00000 0.00003 -0.00007 -0.00004 1.87620 A7 1.98306 0.00001 -0.00000 0.00004 0.00003 1.98310 A8 1.89962 0.00020 0.00004 -0.00006 -0.00002 1.89960 A9 1.90457 -0.00020 -0.00004 0.00004 0.00001 1.90458 A10 1.91761 -0.00000 0.00003 0.00006 0.00010 1.91771 A11 1.90883 -0.00001 -0.00001 -0.00016 -0.00017 1.90865 A12 1.84501 0.00000 -0.00002 0.00008 0.00006 1.84507 A13 1.98302 0.00000 0.00003 -0.00002 0.00001 1.98303 A14 1.90876 -0.00000 -0.00005 -0.00006 -0.00011 1.90865 A15 1.91756 0.00000 0.00003 0.00011 0.00014 1.91771 A16 1.90457 -0.00020 -0.00007 0.00012 0.00005 1.90462 A17 1.89966 0.00019 0.00003 -0.00007 -0.00004 1.89962 A18 1.84514 -0.00000 0.00003 -0.00008 -0.00005 1.84509 A19 1.94707 0.00000 -0.00000 -0.00001 -0.00001 1.94706 A20 1.93832 0.00000 0.00001 -0.00003 -0.00001 1.93830 A21 1.94031 -0.00000 0.00002 -0.00002 -0.00000 1.94031 A22 1.87990 -0.00000 0.00002 -0.00008 -0.00006 1.87984 A23 1.87899 0.00000 -0.00003 0.00006 0.00003 1.87902 A24 1.87616 0.00000 -0.00003 0.00008 0.00005 1.87621 D1 3.12320 -0.00010 -0.00001 -0.00052 -0.00053 3.12267 D2 -1.01731 0.00005 0.00006 -0.00046 -0.00039 -1.01770 D3 0.98820 0.00005 0.00004 -0.00037 -0.00033 0.98787 D4 -1.06270 -0.00010 -0.00005 -0.00045 -0.00050 -1.06320 D5 1.07998 0.00005 0.00002 -0.00039 -0.00037 1.07961 D6 3.08549 0.00005 -0.00000 -0.00030 -0.00030 3.08519 D7 1.02555 -0.00010 -0.00002 -0.00051 -0.00053 1.02503 D8 -3.11496 0.00005 0.00005 -0.00044 -0.00039 -3.11535 D9 -1.10944 0.00005 0.00003 -0.00036 -0.00033 -1.10977 D10 -2.01062 0.00050 -0.00000 0.00000 0.00000 -2.01062 D11 0.12194 0.00025 -0.00011 0.00010 -0.00001 0.12194 D12 2.13983 0.00025 -0.00008 0.00003 -0.00005 2.13978 D13 2.13981 0.00025 -0.00008 0.00000 -0.00007 2.13974 D14 -2.01081 -0.00001 -0.00018 0.00010 -0.00008 -2.01088 D15 0.00708 -0.00001 -0.00015 0.00003 -0.00012 0.00695 D16 0.12202 0.00025 -0.00006 -0.00004 -0.00010 0.12193 D17 2.25459 -0.00001 -0.00017 0.00006 -0.00010 2.25448 D18 -2.01071 -0.00001 -0.00014 -0.00001 -0.00015 -2.01086 D19 3.12312 -0.00010 -0.00020 -0.00007 -0.00027 3.12285 D20 -1.06265 -0.00010 -0.00017 -0.00020 -0.00036 -1.06302 D21 1.02551 -0.00010 -0.00018 -0.00013 -0.00031 1.02520 D22 0.98824 0.00005 -0.00010 -0.00007 -0.00017 0.98806 D23 3.08565 0.00005 -0.00007 -0.00019 -0.00027 3.08538 D24 -1.10938 0.00005 -0.00008 -0.00013 -0.00021 -1.10959 D25 -1.01745 0.00005 -0.00012 0.00000 -0.00011 -1.01756 D26 1.07996 0.00005 -0.00008 -0.00012 -0.00021 1.07975 D27 -3.11506 0.00005 -0.00010 -0.00006 -0.00015 -3.11521 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.253172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5482 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.559 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0589 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1692 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.704 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6608 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5008 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6211 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.8405 -DE/DX = 0.0002 ! ! A9 A(1,2,14) 109.124 -DE/DX = -0.0002 ! ! A10 A(3,2,13) 109.8711 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3677 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7115 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6187 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.364 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.8684 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1238 -DE/DX = -0.0002 ! ! A17 A(4,3,12) 108.8427 -DE/DX = 0.0002 ! ! A18 A(11,3,12) 105.719 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5589 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0573 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.1717 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7103 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6581 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4961 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.9461 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) -58.2876 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 56.6198 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.888 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 61.8783 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 176.7857 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 58.7599 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -178.4738 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -63.5664 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -115.2001 -DE/DX = 0.0005 ! ! D11 D(1,2,3,11) 6.9868 -DE/DX = 0.0003 ! ! D12 D(1,2,3,12) 122.6031 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) 122.6023 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) -115.2108 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 0.4055 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 6.9914 -DE/DX = 0.0002 ! ! D17 D(14,2,3,11) 129.1783 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -115.2054 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9417 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -60.8855 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 58.7572 -DE/DX = -0.0001 ! ! D22 D(11,3,4,5) 56.6218 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 176.7946 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -63.5626 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.2956 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 61.8772 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -178.48 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00927463 RMS(Int)= 0.00636863 Iteration 2 RMS(Cart)= 0.00005738 RMS(Int)= 0.00636854 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636854 Iteration 1 RMS(Cart)= 0.00611096 RMS(Int)= 0.00418700 Iteration 2 RMS(Cart)= 0.00402389 RMS(Int)= 0.00463444 Iteration 3 RMS(Cart)= 0.00264829 RMS(Int)= 0.00532688 Iteration 4 RMS(Cart)= 0.00174240 RMS(Int)= 0.00589669 Iteration 5 RMS(Cart)= 0.00114614 RMS(Int)= 0.00630715 Iteration 6 RMS(Cart)= 0.00075383 RMS(Int)= 0.00658950 Iteration 7 RMS(Cart)= 0.00049575 RMS(Int)= 0.00677983 Iteration 8 RMS(Cart)= 0.00032601 RMS(Int)= 0.00690682 Iteration 9 RMS(Cart)= 0.00021438 RMS(Int)= 0.00699108 Iteration 10 RMS(Cart)= 0.00014097 RMS(Int)= 0.00704679 Iteration 11 RMS(Cart)= 0.00009270 RMS(Int)= 0.00708356 Iteration 12 RMS(Cart)= 0.00006095 RMS(Int)= 0.00710779 Iteration 13 RMS(Cart)= 0.00004008 RMS(Int)= 0.00712375 Iteration 14 RMS(Cart)= 0.00002635 RMS(Int)= 0.00713425 Iteration 15 RMS(Cart)= 0.00001733 RMS(Int)= 0.00714116 Iteration 16 RMS(Cart)= 0.00001139 RMS(Int)= 0.00714571 Iteration 17 RMS(Cart)= 0.00000749 RMS(Int)= 0.00714870 Iteration 18 RMS(Cart)= 0.00000493 RMS(Int)= 0.00715066 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00715195 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00715280 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715336 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695431 -0.544358 0.720310 2 6 0 0.543125 0.294707 0.396505 3 6 0 1.857376 -0.294762 0.964045 4 6 0 2.470820 0.544377 2.087606 5 1 0 3.378925 0.082760 2.483689 6 1 0 2.733947 1.544511 1.732242 7 1 0 1.769847 0.664482 2.918894 8 1 0 -1.606370 -0.082582 0.330978 9 1 0 -0.617323 -1.544446 0.284975 10 1 0 -0.819872 -0.664604 1.800540 11 1 0 1.664220 -1.295484 1.363798 12 1 0 2.581393 -0.433085 0.155776 13 1 0 0.635060 0.433045 -0.684721 14 1 0 0.384579 1.295439 0.811200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530654 0.000000 3 C 2.576534 1.548171 0.000000 4 C 3.616627 2.576464 1.530640 0.000000 5 H 4.483655 3.527467 2.183335 1.092990 0.000000 6 H 4.141016 2.854103 2.177482 1.093520 1.765612 7 H 3.517479 2.829139 2.179277 1.093997 1.765485 8 H 1.092989 2.183339 3.527510 4.483559 5.432740 9 H 1.093523 2.177512 2.854291 4.141169 4.842740 10 H 1.094002 2.179300 2.829163 3.517484 4.319159 11 H 2.558558 2.172837 1.094786 2.135320 2.468588 12 H 3.326959 2.177652 1.093907 2.167862 2.514226 13 H 2.167864 1.093909 2.177657 3.326891 4.205986 14 H 2.135307 1.094793 2.172840 2.558458 3.637845 6 7 8 9 10 6 H 0.000000 7 H 1.764110 0.000000 8 H 4.842450 4.319057 0.000000 9 H 4.781970 4.185148 1.765609 0.000000 10 H 4.185030 3.118305 1.765486 1.764110 0.000000 11 H 3.057064 2.504186 3.637940 2.535996 2.599897 12 H 2.533654 3.081896 4.206056 3.388746 3.785162 13 H 3.388567 3.785148 2.514264 2.533622 3.081911 14 H 2.535722 2.599894 2.468488 3.057067 2.504248 11 12 13 14 11 H 0.000000 12 H 1.744780 0.000000 13 H 2.871135 2.290159 0.000000 14 H 2.942062 2.871126 1.744775 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.1592956 3.8531063 3.7793664 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7922034191 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.79D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002971 0.000760 -0.006885 Rot= 1.000000 -0.000055 0.000003 0.000138 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503821254 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258740 -0.001217241 -0.001939830 2 6 -0.000347714 0.001311176 0.002627345 3 6 -0.001678620 -0.001311047 0.002056786 4 6 0.001236878 0.001214586 -0.001518363 5 1 -0.000005856 -0.000007627 0.000015425 6 1 0.000149913 0.000215945 0.000303820 7 1 -0.000137111 -0.000234940 -0.000327580 8 1 -0.000006054 0.000008454 0.000013957 9 1 -0.000322542 -0.000215598 0.000099469 10 1 0.000331908 0.000234765 -0.000125974 11 1 -0.000687823 -0.000988349 -0.001764992 12 1 0.001033213 0.001261770 0.001199089 13 1 -0.001581286 -0.001261913 0.000070652 14 1 0.001756354 0.000990020 -0.000709804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627345 RMS 0.001048197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001754063 RMS 0.000667152 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00269 0.00277 0.01235 0.03758 0.03987 Eigenvalues --- 0.04114 0.04588 0.04637 0.04689 0.05373 Eigenvalues --- 0.07251 0.07272 0.08888 0.11895 0.12261 Eigenvalues --- 0.12360 0.14075 0.14230 0.15100 0.16488 Eigenvalues --- 0.20540 0.22504 0.27270 0.28980 0.30371 Eigenvalues --- 0.32403 0.33165 0.33264 0.33419 0.33675 Eigenvalues --- 0.33848 0.34056 0.34151 0.34290 0.34903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.86228624D-04 EMin= 2.68631538D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01649026 RMS(Int)= 0.00029222 Iteration 2 RMS(Cart)= 0.00028471 RMS(Int)= 0.00008796 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008796 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89252 0.00003 0.00000 0.00014 0.00014 2.89266 R2 2.06545 0.00000 0.00000 -0.00012 -0.00012 2.06533 R3 2.06646 0.00013 0.00000 -0.00017 -0.00017 2.06629 R4 2.06736 -0.00019 0.00000 0.00021 0.00021 2.06758 R5 2.92562 -0.00014 0.00000 -0.00088 -0.00088 2.92474 R6 2.06719 -0.00036 0.00000 -0.00013 -0.00013 2.06706 R7 2.06886 0.00038 0.00000 -0.00015 -0.00015 2.06871 R8 2.89249 0.00003 0.00000 -0.00001 -0.00001 2.89248 R9 2.06885 0.00038 0.00000 -0.00034 -0.00034 2.06850 R10 2.06718 -0.00036 0.00000 0.00067 0.00067 2.06785 R11 2.06545 0.00000 0.00000 0.00012 0.00012 2.06557 R12 2.06645 0.00013 0.00000 -0.00017 -0.00017 2.06628 R13 2.06735 -0.00019 0.00000 -0.00020 -0.00020 2.06716 A1 1.94705 0.00000 0.00000 -0.00010 -0.00010 1.94695 A2 1.93834 0.00067 0.00000 -0.00119 -0.00119 1.93715 A3 1.94033 -0.00067 0.00000 0.00169 0.00169 1.94201 A4 1.87980 -0.00021 0.00000 0.00077 0.00077 1.88057 A5 1.87901 0.00021 0.00000 -0.00078 -0.00078 1.87823 A6 1.87622 0.00000 0.00000 -0.00040 -0.00040 1.87581 A7 1.98301 0.00003 0.00000 0.00008 -0.00009 1.98292 A8 1.92455 -0.00172 0.00000 -0.02728 -0.02725 1.89730 A9 1.87944 0.00175 0.00000 0.02752 0.02756 1.90700 A10 1.91680 0.00105 0.00000 0.00133 0.00113 1.91794 A11 1.90934 -0.00107 0.00000 -0.00171 -0.00189 1.90746 A12 1.84520 -0.00003 0.00000 0.00080 0.00102 1.84622 A13 1.98294 0.00003 0.00000 -0.00033 -0.00050 1.98244 A14 1.90935 -0.00107 0.00000 -0.00090 -0.00108 1.90826 A15 1.91680 0.00105 0.00000 0.00175 0.00154 1.91834 A16 1.87948 0.00175 0.00000 0.02814 0.02818 1.90766 A17 1.92457 -0.00172 0.00000 -0.02751 -0.02747 1.89709 A18 1.84522 -0.00003 0.00000 -0.00046 -0.00024 1.84498 A19 1.94706 0.00001 0.00000 -0.00002 -0.00002 1.94704 A20 1.93831 0.00067 0.00000 -0.00117 -0.00117 1.93715 A21 1.94032 -0.00068 0.00000 0.00108 0.00108 1.94139 A22 1.87981 -0.00021 0.00000 -0.00040 -0.00040 1.87941 A23 1.87902 0.00021 0.00000 -0.00012 -0.00012 1.87889 A24 1.87623 0.00000 0.00000 0.00065 0.00065 1.87688 D1 3.11103 -0.00018 0.00000 0.00318 0.00317 3.11420 D2 -1.01172 -0.00011 0.00000 -0.01610 -0.01598 -1.02770 D3 0.99353 -0.00008 0.00000 -0.01414 -0.01425 0.97928 D4 -1.07487 0.00001 0.00000 0.00327 0.00327 -1.07160 D5 1.08557 0.00008 0.00000 -0.01601 -0.01588 1.06968 D6 3.09083 0.00011 0.00000 -0.01404 -0.01416 3.07667 D7 1.01339 0.00000 0.00000 0.00309 0.00309 1.01647 D8 -3.10937 0.00007 0.00000 -0.01619 -0.01606 -3.12543 D9 -1.10411 0.00011 0.00000 -0.01422 -0.01434 -1.11845 D10 -1.94779 -0.00172 0.00000 0.00000 -0.00000 -1.94779 D11 0.15291 -0.00023 0.00000 0.03509 0.03507 0.18799 D12 2.17079 -0.00029 0.00000 0.03502 0.03504 2.20583 D13 2.17076 -0.00029 0.00000 0.03474 0.03476 2.20552 D14 -2.01173 0.00121 0.00000 0.06983 0.06983 -1.94189 D15 0.00615 0.00115 0.00000 0.06976 0.06980 0.07595 D16 0.15290 -0.00023 0.00000 0.03399 0.03397 0.18688 D17 2.25361 0.00127 0.00000 0.06909 0.06905 2.32266 D18 -2.01170 0.00120 0.00000 0.06901 0.06901 -1.94269 D19 3.11121 -0.00018 0.00000 0.00604 0.00604 3.11725 D20 -1.07468 0.00001 0.00000 0.00472 0.00471 -1.06997 D21 1.01356 0.00000 0.00000 0.00548 0.00547 1.01903 D22 0.99373 -0.00008 0.00000 -0.01247 -0.01259 0.98113 D23 3.09102 0.00011 0.00000 -0.01380 -0.01392 3.07710 D24 -1.10392 0.00011 0.00000 -0.01304 -0.01316 -1.11708 D25 -1.01159 -0.00011 0.00000 -0.01317 -0.01304 -1.02462 D26 1.08571 0.00008 0.00000 -0.01449 -0.01436 1.07135 D27 -3.10923 0.00007 0.00000 -0.01373 -0.01360 -3.12284 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.059689 0.001800 NO RMS Displacement 0.016484 0.001200 NO Predicted change in Energy=-2.503294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697763 -0.541873 0.724259 2 6 0 0.542111 0.295510 0.400795 3 6 0 1.854980 -0.295997 0.968139 4 6 0 2.469000 0.542333 2.091981 5 1 0 3.379790 0.082626 2.484274 6 1 0 2.728641 1.543362 1.736857 7 1 0 1.770734 0.659229 2.925865 8 1 0 -1.607511 -0.080193 0.332212 9 1 0 -0.618466 -1.542649 0.290951 10 1 0 -0.825746 -0.660668 1.804350 11 1 0 1.666935 -1.310140 1.334628 12 1 0 2.592589 -0.402528 0.166895 13 1 0 0.620400 0.401459 -0.685082 14 1 0 0.404601 1.309528 0.789709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530728 0.000000 3 C 2.576128 1.547703 0.000000 4 C 3.615876 2.575643 1.530634 0.000000 5 H 4.484874 3.526843 2.183361 1.093051 0.000000 6 H 4.136883 2.850106 2.176569 1.093428 1.765326 7 H 3.518976 2.831569 2.179965 1.093894 1.765371 8 H 1.092927 2.183284 3.527013 4.483556 5.434248 9 H 1.093434 2.176657 2.851431 4.138032 4.841305 10 H 1.094115 2.180659 2.831700 3.519275 4.324501 11 H 2.560192 2.171494 1.094606 2.156050 2.489047 12 H 3.340133 2.178629 1.094261 2.148021 2.495055 13 H 2.147946 1.093839 2.178021 3.339050 4.214345 14 H 2.155731 1.094713 2.170979 2.558563 3.637112 6 7 8 9 10 6 H 0.000000 7 H 1.764374 0.000000 8 H 4.838509 4.322768 0.000000 9 H 4.776739 4.183218 1.765981 0.000000 10 H 4.182818 3.121159 1.765021 1.763868 0.000000 11 H 3.071072 2.534014 3.638627 2.523169 2.618379 12 H 2.503952 3.068336 4.215693 3.409713 3.799067 13 H 3.407992 3.798507 2.496089 2.503395 3.068668 14 H 2.520501 2.617703 2.487815 3.070886 2.534743 11 12 13 14 11 H 0.000000 12 H 1.744763 0.000000 13 H 2.846759 2.293859 0.000000 14 H 2.958562 2.847161 1.745328 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.1667002 3.8528603 3.7790241 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7908259221 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.91D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001961 0.001428 0.004508 Rot= 1.000000 -0.000070 0.000035 0.000293 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504067166 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074634 0.000455162 0.000931909 2 6 0.000046306 -0.000812103 -0.000672949 3 6 0.000739666 0.000768702 -0.000789209 4 6 -0.000400269 -0.000577648 0.000614144 5 1 -0.000062327 -0.000012983 0.000016651 6 1 -0.000064740 0.000024697 0.000020610 7 1 -0.000011352 0.000036601 0.000065265 8 1 -0.000018006 -0.000025380 -0.000052773 9 1 -0.000032852 0.000007984 -0.000023670 10 1 0.000045092 0.000057868 -0.000043926 11 1 0.000063741 -0.000107541 0.000076384 12 1 -0.000201665 0.000106557 0.000044016 13 1 0.000059029 -0.000006425 -0.000050638 14 1 -0.000087989 0.000084509 -0.000135813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931909 RMS 0.000344015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923640 RMS 0.000206080 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.50D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 9.3113D-01 5.1746D-01 Trust test= 9.82D-01 RLast= 1.72D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00277 0.01193 0.03773 0.03984 Eigenvalues --- 0.04112 0.04585 0.04635 0.04692 0.05367 Eigenvalues --- 0.07254 0.07270 0.09296 0.11897 0.12261 Eigenvalues --- 0.12358 0.14100 0.14226 0.15119 0.16484 Eigenvalues --- 0.20509 0.22533 0.27269 0.28978 0.30364 Eigenvalues --- 0.32360 0.33166 0.33266 0.33422 0.33677 Eigenvalues --- 0.33849 0.34060 0.34153 0.34290 0.34904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.08160699D-06 EMin= 2.70632821D-03 Quartic linear search produced a step of 0.01160. Iteration 1 RMS(Cart)= 0.00245736 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89266 -0.00003 0.00000 -0.00012 -0.00012 2.89254 R2 2.06533 0.00002 -0.00000 0.00009 0.00009 2.06542 R3 2.06629 -0.00000 -0.00000 -0.00003 -0.00003 2.06626 R4 2.06758 -0.00005 0.00000 -0.00019 -0.00019 2.06739 R5 2.92474 -0.00002 -0.00001 -0.00004 -0.00005 2.92468 R6 2.06706 0.00005 -0.00000 0.00025 0.00025 2.06730 R7 2.06871 0.00004 -0.00000 0.00009 0.00009 2.06880 R8 2.89248 0.00002 -0.00000 0.00009 0.00009 2.89257 R9 2.06850 0.00011 -0.00000 0.00025 0.00025 2.06876 R10 2.06785 -0.00018 0.00001 -0.00052 -0.00051 2.06735 R11 2.06557 -0.00004 0.00000 -0.00014 -0.00014 2.06543 R12 2.06628 0.00000 -0.00000 -0.00001 -0.00001 2.06627 R13 2.06716 0.00006 -0.00000 0.00026 0.00026 2.06742 A1 1.94695 0.00002 -0.00000 0.00007 0.00007 1.94702 A2 1.93715 0.00004 -0.00001 0.00006 0.00005 1.93719 A3 1.94201 -0.00009 0.00002 -0.00042 -0.00041 1.94161 A4 1.88057 -0.00004 0.00001 -0.00045 -0.00044 1.88013 A5 1.87823 0.00004 -0.00001 0.00029 0.00028 1.87851 A6 1.87581 0.00004 -0.00000 0.00047 0.00046 1.87628 A7 1.98292 -0.00010 -0.00000 -0.00053 -0.00053 1.98239 A8 1.89730 0.00044 -0.00032 -0.00004 -0.00036 1.89695 A9 1.90700 -0.00039 0.00032 0.00039 0.00071 1.90771 A10 1.91794 -0.00007 0.00001 -0.00149 -0.00148 1.91645 A11 1.90746 0.00017 -0.00002 0.00242 0.00240 1.90985 A12 1.84622 -0.00005 0.00001 -0.00078 -0.00077 1.84545 A13 1.98244 0.00003 -0.00001 0.00025 0.00024 1.98267 A14 1.90826 0.00011 -0.00001 0.00148 0.00146 1.90973 A15 1.91834 -0.00015 0.00002 -0.00201 -0.00200 1.91634 A16 1.90766 -0.00045 0.00033 -0.00038 -0.00005 1.90760 A17 1.89709 0.00043 -0.00032 0.00020 -0.00012 1.89697 A18 1.84498 0.00002 -0.00000 0.00048 0.00048 1.84546 A19 1.94704 -0.00001 -0.00000 0.00004 0.00004 1.94708 A20 1.93715 0.00000 -0.00001 0.00014 0.00013 1.93728 A21 1.94139 0.00005 0.00001 0.00018 0.00019 1.94158 A22 1.87941 0.00004 -0.00000 0.00066 0.00066 1.88006 A23 1.87889 -0.00003 -0.00000 -0.00040 -0.00040 1.87849 A24 1.87688 -0.00005 0.00001 -0.00064 -0.00064 1.87624 D1 3.11420 -0.00008 0.00004 0.00507 0.00510 3.11930 D2 -1.02770 0.00008 -0.00019 0.00276 0.00257 -1.02513 D3 0.97928 0.00005 -0.00017 0.00201 0.00185 0.98113 D4 -1.07160 -0.00010 0.00004 0.00459 0.00463 -1.06697 D5 1.06968 0.00006 -0.00018 0.00228 0.00210 1.07178 D6 3.07667 0.00003 -0.00016 0.00154 0.00137 3.07804 D7 1.01647 -0.00008 0.00004 0.00494 0.00498 1.02145 D8 -3.12543 0.00008 -0.00019 0.00263 0.00245 -3.12298 D9 -1.11845 0.00005 -0.00017 0.00189 0.00172 -1.11673 D10 -1.94779 0.00092 -0.00000 0.00000 0.00000 -1.94779 D11 0.18799 0.00045 0.00041 0.00078 0.00118 0.18917 D12 2.20583 0.00045 0.00041 0.00106 0.00147 2.20730 D13 2.20552 0.00048 0.00040 0.00153 0.00193 2.20745 D14 -1.94189 0.00000 0.00081 0.00230 0.00311 -1.93878 D15 0.07595 0.00001 0.00081 0.00259 0.00340 0.07935 D16 0.18688 0.00049 0.00039 0.00193 0.00232 0.18920 D17 2.32266 0.00001 0.00080 0.00271 0.00351 2.32616 D18 -1.94269 0.00001 0.00080 0.00299 0.00379 -1.93889 D19 3.11725 -0.00012 0.00007 0.00159 0.00166 3.11890 D20 -1.06997 -0.00008 0.00005 0.00255 0.00260 -1.06736 D21 1.01903 -0.00010 0.00006 0.00195 0.00201 1.02105 D22 0.98113 0.00005 -0.00015 -0.00022 -0.00036 0.98077 D23 3.07710 0.00009 -0.00016 0.00075 0.00059 3.07769 D24 -1.11708 0.00006 -0.00015 0.00015 -0.00001 -1.11708 D25 -1.02462 0.00003 -0.00015 -0.00069 -0.00084 -1.02546 D26 1.07135 0.00007 -0.00017 0.00027 0.00011 1.07145 D27 -3.12284 0.00004 -0.00016 -0.00033 -0.00048 -3.12332 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.008349 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-1.577342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697709 -0.541423 0.724724 2 6 0 0.541894 0.296217 0.401185 3 6 0 1.854599 -0.296008 0.968079 4 6 0 2.469298 0.541320 2.092360 5 1 0 3.380807 0.081823 2.483022 6 1 0 2.726976 1.543344 1.738636 7 1 0 1.772075 0.656440 2.927542 8 1 0 -1.607137 -0.082321 0.328796 9 1 0 -0.616430 -1.543531 0.294917 10 1 0 -0.827713 -0.656250 1.804901 11 1 0 1.668044 -1.310979 1.333434 12 1 0 2.590981 -0.400128 0.165758 13 1 0 0.620895 0.400283 -0.684955 14 1 0 0.403715 1.311213 0.787434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530665 0.000000 3 C 2.575603 1.547674 0.000000 4 C 3.615618 2.575856 1.530680 0.000000 5 H 4.484902 3.526959 2.183373 1.092979 0.000000 6 H 4.135546 2.849330 2.176699 1.093422 1.765687 7 H 3.519534 2.832946 2.180244 1.094030 1.765163 8 H 1.092974 2.183315 3.526750 4.485131 5.435735 9 H 1.093417 2.176622 2.848762 4.135108 4.838128 10 H 1.094015 2.180238 2.832816 3.519530 4.326227 11 H 2.561159 2.172644 1.094738 2.156151 2.488977 12 H 3.338846 2.176943 1.093992 2.147773 2.495159 13 H 2.147725 1.093970 2.177009 3.339156 4.213622 14 H 2.156230 1.094760 2.172754 2.561679 3.639986 6 7 8 9 10 6 H 0.000000 7 H 1.764067 0.000000 8 H 4.838902 4.326467 0.000000 9 H 4.774043 4.180376 1.765725 0.000000 10 H 4.180721 3.121278 1.765157 1.764075 0.000000 11 H 3.071268 2.534313 3.639465 2.520203 2.622929 12 H 2.503902 3.068289 4.213285 3.407570 3.799982 13 H 3.408219 3.800127 2.494939 2.503904 3.068242 14 H 2.521153 2.623204 2.489139 3.071292 2.534279 11 12 13 14 11 H 0.000000 12 H 1.744972 0.000000 13 H 2.845845 2.290329 0.000000 14 H 2.961847 2.845927 1.744961 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.1624976 3.8532871 3.7793962 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7909590034 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.90D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000235 0.000685 0.000487 Rot= 1.000000 -0.000103 -0.000041 0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504068537 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166726 0.000572155 0.000892850 2 6 -0.000018323 -0.001055064 -0.000973253 3 6 0.000761377 0.001054061 -0.000674614 4 6 -0.000561904 -0.000548555 0.000729443 5 1 -0.000001164 0.000001790 0.000002182 6 1 -0.000001817 -0.000005307 -0.000004758 7 1 0.000005459 -0.000000729 -0.000001026 8 1 -0.000010117 -0.000007966 0.000003008 9 1 -0.000002839 0.000003522 -0.000003813 10 1 -0.000002057 -0.000002100 0.000003821 11 1 -0.000027187 0.000004229 -0.000004083 12 1 0.000004951 0.000001763 0.000015481 13 1 -0.000002069 -0.000003506 -0.000003804 14 1 0.000022418 -0.000014293 0.000018565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055064 RMS 0.000393703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970683 RMS 0.000207788 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 70 out of 101 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= -1.37D-06 DEPred=-1.58D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 9.3113D-01 4.1492D-02 Trust test= 8.69D-01 RLast= 1.38D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00279 0.01219 0.03783 0.03987 Eigenvalues --- 0.04082 0.04599 0.04635 0.04681 0.05368 Eigenvalues --- 0.07262 0.07269 0.09882 0.11883 0.12262 Eigenvalues --- 0.12368 0.14164 0.14229 0.15121 0.16413 Eigenvalues --- 0.20789 0.22794 0.27251 0.29032 0.30514 Eigenvalues --- 0.32341 0.33120 0.33264 0.33380 0.33670 Eigenvalues --- 0.33844 0.33957 0.34169 0.34278 0.34901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.62350905D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88479 0.11521 Iteration 1 RMS(Cart)= 0.00033563 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 0.00003 0.00001 0.00004 0.00005 2.89259 R2 2.06542 0.00000 -0.00001 0.00001 0.00000 2.06543 R3 2.06626 -0.00000 0.00000 -0.00000 -0.00000 2.06626 R4 2.06739 0.00000 0.00002 -0.00001 0.00002 2.06740 R5 2.92468 -0.00002 0.00001 -0.00007 -0.00006 2.92462 R6 2.06730 0.00000 -0.00003 0.00004 0.00001 2.06731 R7 2.06880 -0.00001 -0.00001 -0.00001 -0.00002 2.06878 R8 2.89257 0.00001 -0.00001 0.00002 0.00001 2.89258 R9 2.06876 -0.00000 -0.00003 0.00004 0.00001 2.06877 R10 2.06735 -0.00001 0.00006 -0.00009 -0.00003 2.06732 R11 2.06543 -0.00000 0.00002 -0.00002 -0.00000 2.06543 R12 2.06627 -0.00000 0.00000 -0.00001 -0.00001 2.06626 R13 2.06742 -0.00000 -0.00003 0.00001 -0.00002 2.06740 A1 1.94702 0.00002 -0.00001 0.00006 0.00005 1.94707 A2 1.93719 -0.00000 -0.00001 0.00001 0.00001 1.93720 A3 1.94161 0.00000 0.00005 -0.00002 0.00002 1.94163 A4 1.88013 -0.00001 0.00005 -0.00010 -0.00005 1.88008 A5 1.87851 -0.00001 -0.00003 0.00001 -0.00003 1.87848 A6 1.87628 0.00000 -0.00005 0.00005 -0.00000 1.87627 A7 1.98239 0.00007 0.00006 0.00024 0.00031 1.98269 A8 1.89695 0.00036 0.00004 -0.00007 -0.00002 1.89692 A9 1.90771 -0.00040 -0.00008 0.00002 -0.00006 1.90765 A10 1.91645 -0.00002 0.00017 -0.00010 0.00008 1.91653 A11 1.90985 -0.00003 -0.00028 -0.00009 -0.00037 1.90949 A12 1.84545 0.00002 0.00009 -0.00003 0.00006 1.84551 A13 1.98267 0.00001 -0.00003 0.00001 -0.00001 1.98266 A14 1.90973 -0.00001 -0.00017 -0.00007 -0.00024 1.90948 A15 1.91634 0.00000 0.00023 -0.00004 0.00019 1.91653 A16 1.90760 -0.00038 0.00001 0.00005 0.00006 1.90766 A17 1.89697 0.00037 0.00001 -0.00006 -0.00004 1.89693 A18 1.84546 0.00000 -0.00006 0.00012 0.00006 1.84552 A19 1.94708 0.00000 -0.00000 0.00001 0.00000 1.94708 A20 1.93728 -0.00001 -0.00002 -0.00006 -0.00008 1.93720 A21 1.94158 0.00001 -0.00002 0.00007 0.00005 1.94163 A22 1.88006 0.00000 -0.00008 0.00008 0.00000 1.88007 A23 1.87849 -0.00000 0.00005 -0.00006 -0.00001 1.87848 A24 1.87624 0.00000 0.00007 -0.00004 0.00004 1.87628 D1 3.11930 -0.00019 -0.00059 -0.00008 -0.00067 3.11864 D2 -1.02513 0.00009 -0.00030 -0.00008 -0.00038 -1.02551 D3 0.98113 0.00010 -0.00021 -0.00014 -0.00036 0.98077 D4 -1.06697 -0.00019 -0.00053 -0.00016 -0.00070 -1.06766 D5 1.07178 0.00009 -0.00024 -0.00017 -0.00041 1.07137 D6 3.07804 0.00010 -0.00016 -0.00023 -0.00038 3.07766 D7 1.02145 -0.00019 -0.00057 -0.00011 -0.00068 1.02077 D8 -3.12298 0.00009 -0.00028 -0.00011 -0.00039 -3.12338 D9 -1.11673 0.00009 -0.00020 -0.00017 -0.00037 -1.11710 D10 -1.94779 0.00097 -0.00000 0.00000 0.00000 -1.94779 D11 0.18917 0.00048 -0.00014 0.00002 -0.00011 0.18906 D12 2.20730 0.00048 -0.00017 0.00010 -0.00007 2.20723 D13 2.20745 0.00047 -0.00022 -0.00001 -0.00024 2.20721 D14 -1.93878 -0.00002 -0.00036 0.00001 -0.00035 -1.93913 D15 0.07935 -0.00002 -0.00039 0.00009 -0.00031 0.07904 D16 0.18920 0.00048 -0.00027 0.00013 -0.00014 0.18906 D17 2.32616 -0.00001 -0.00040 0.00015 -0.00025 2.32591 D18 -1.93889 -0.00001 -0.00044 0.00022 -0.00021 -1.93911 D19 3.11890 -0.00019 -0.00019 0.00014 -0.00005 3.11886 D20 -1.06736 -0.00019 -0.00030 0.00021 -0.00009 -1.06746 D21 1.02105 -0.00019 -0.00023 0.00016 -0.00007 1.02098 D22 0.98077 0.00010 0.00004 0.00019 0.00023 0.98100 D23 3.07769 0.00010 -0.00007 0.00025 0.00019 3.07787 D24 -1.11708 0.00010 0.00000 0.00021 0.00021 -1.11687 D25 -1.02546 0.00009 0.00010 0.00005 0.00015 -1.02531 D26 1.07145 0.00009 -0.00001 0.00012 0.00010 1.07156 D27 -3.12332 0.00009 0.00006 0.00007 0.00013 -3.12319 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-4.513706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5477 -DE/DX = 0.0 ! ! R6 R(2,13) 1.094 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.556 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.993 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2459 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7238 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.6305 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5824 -DE/DX = 0.0001 ! ! A8 A(1,2,13) 108.687 -DE/DX = 0.0004 ! ! A9 A(1,2,14) 109.3037 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 109.8047 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4266 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7363 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5988 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4193 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.7982 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2977 -DE/DX = -0.0004 ! ! A17 A(4,3,12) 108.6885 -DE/DX = 0.0004 ! ! A18 A(11,3,12) 105.7372 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5593 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9978 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2444 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7197 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6296 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5008 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.723 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -58.7357 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.2145 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -61.1328 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 61.4086 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 176.3587 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 58.5248 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -178.9338 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -63.9837 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -111.6002 -DE/DX = 0.001 ! ! D11 D(1,2,3,11) 10.8387 -DE/DX = 0.0005 ! ! D12 D(1,2,3,12) 126.4689 -DE/DX = 0.0005 ! ! D13 D(13,2,3,4) 126.4774 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) -111.0838 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 4.5464 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 10.8405 -DE/DX = 0.0005 ! ! D17 D(14,2,3,11) 133.2794 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -111.0905 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.6999 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -61.1555 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 58.5017 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 56.194 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 176.3385 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -64.0042 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -58.7548 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 61.3898 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -178.953 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00929377 RMS(Int)= 0.00636869 Iteration 2 RMS(Cart)= 0.00005658 RMS(Int)= 0.00636860 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636860 Iteration 1 RMS(Cart)= 0.00612361 RMS(Int)= 0.00418706 Iteration 2 RMS(Cart)= 0.00403227 RMS(Int)= 0.00463447 Iteration 3 RMS(Cart)= 0.00265381 RMS(Int)= 0.00532692 Iteration 4 RMS(Cart)= 0.00174602 RMS(Int)= 0.00589674 Iteration 5 RMS(Cart)= 0.00114852 RMS(Int)= 0.00630720 Iteration 6 RMS(Cart)= 0.00075538 RMS(Int)= 0.00658956 Iteration 7 RMS(Cart)= 0.00049677 RMS(Int)= 0.00677989 Iteration 8 RMS(Cart)= 0.00032668 RMS(Int)= 0.00690688 Iteration 9 RMS(Cart)= 0.00021481 RMS(Int)= 0.00699114 Iteration 10 RMS(Cart)= 0.00014125 RMS(Int)= 0.00704685 Iteration 11 RMS(Cart)= 0.00009288 RMS(Int)= 0.00708361 Iteration 12 RMS(Cart)= 0.00006107 RMS(Int)= 0.00710784 Iteration 13 RMS(Cart)= 0.00004016 RMS(Int)= 0.00712380 Iteration 14 RMS(Cart)= 0.00002641 RMS(Int)= 0.00713430 Iteration 15 RMS(Cart)= 0.00001736 RMS(Int)= 0.00714121 Iteration 16 RMS(Cart)= 0.00001142 RMS(Int)= 0.00714576 Iteration 17 RMS(Cart)= 0.00000751 RMS(Int)= 0.00714875 Iteration 18 RMS(Cart)= 0.00000494 RMS(Int)= 0.00715071 Iteration 19 RMS(Cart)= 0.00000325 RMS(Int)= 0.00715200 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00715285 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00715341 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689426 -0.532444 0.740747 2 6 0 0.549480 0.290012 0.377630 3 6 0 1.866728 -0.290053 0.946482 4 6 0 2.451826 0.532460 2.097260 5 1 0 3.361021 0.075304 2.495985 6 1 0 2.705057 1.543579 1.766909 7 1 0 1.738364 0.624606 2.921544 8 1 0 -1.603047 -0.075135 0.352454 9 1 0 -0.622713 -1.543511 0.329758 10 1 0 -0.800168 -0.624739 1.825268 11 1 0 1.688448 -1.305036 1.315940 12 1 0 2.603221 -0.391352 0.143922 13 1 0 0.628718 0.391295 -0.708761 14 1 0 0.402786 1.305014 0.760695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530744 0.000000 3 C 2.575850 1.547646 0.000000 4 C 3.583520 2.575816 1.530738 0.000000 5 H 4.456045 3.526796 2.183428 1.092981 0.000000 6 H 4.109185 2.854477 2.176719 1.093444 1.765692 7 H 3.462486 2.827878 2.180356 1.094058 1.765177 8 H 1.092979 2.183423 3.526810 4.455952 5.409188 9 H 1.093444 2.176726 2.854614 4.109320 4.814897 10 H 1.094061 2.180361 2.827828 3.462449 4.272635 11 H 2.565548 2.172983 1.094748 2.137662 2.468875 12 H 3.349274 2.176403 1.093977 2.166074 2.514801 13 H 2.166073 1.093976 2.176403 3.349239 4.223236 14 H 2.137657 1.094755 2.172990 2.565504 3.643428 6 7 8 9 10 6 H 0.000000 7 H 1.764140 0.000000 8 H 4.814631 4.272573 0.000000 9 H 4.761259 4.122229 1.765700 0.000000 10 H 4.122088 3.034275 1.765179 1.764138 0.000000 11 H 3.058018 2.510772 3.643474 2.524063 2.629721 12 H 2.527531 3.081450 4.223288 3.430548 3.803216 13 H 3.430435 3.803270 2.514858 2.527465 3.081451 14 H 2.523853 2.629827 2.468772 3.058015 2.510848 11 12 13 14 11 H 0.000000 12 H 1.745066 0.000000 13 H 2.846047 2.288726 0.000000 14 H 2.962025 2.846047 1.745059 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.7531968 3.9089168 3.8002616 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8843509491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.51D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002956 0.000761 -0.006763 Rot= 1.000000 -0.000046 0.000008 0.000156 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504041021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196453 -0.000999634 -0.001482050 2 6 -0.000303466 0.000884962 0.002135647 3 6 -0.001346695 -0.000883383 0.001686946 4 6 0.000946008 0.000999481 -0.001158690 5 1 -0.000010824 -0.000007333 0.000012757 6 1 0.000143651 0.000213470 0.000307862 7 1 -0.000125513 -0.000230816 -0.000335532 8 1 -0.000001703 0.000006856 0.000015376 9 1 -0.000322500 -0.000214080 0.000106204 10 1 0.000328710 0.000231163 -0.000140641 11 1 -0.000669432 -0.000957304 -0.001783825 12 1 0.000985478 0.001254271 0.001240588 13 1 -0.001578661 -0.001254633 0.000132002 14 1 0.001758497 0.000956980 -0.000736642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135647 RMS 0.000916734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583984 RMS 0.000619330 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00279 0.01219 0.03771 0.03990 Eigenvalues --- 0.04083 0.04599 0.04635 0.04680 0.05372 Eigenvalues --- 0.07261 0.07270 0.09884 0.11882 0.12262 Eigenvalues --- 0.12369 0.14148 0.14232 0.15123 0.16419 Eigenvalues --- 0.20823 0.22765 0.27251 0.29035 0.30523 Eigenvalues --- 0.32340 0.33121 0.33263 0.33380 0.33668 Eigenvalues --- 0.33842 0.33954 0.34168 0.34276 0.34901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.79557399D-04 EMin= 2.72658947D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01699477 RMS(Int)= 0.00029601 Iteration 2 RMS(Cart)= 0.00029199 RMS(Int)= 0.00008799 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008799 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89269 0.00001 0.00000 0.00009 0.00009 2.89277 R2 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R3 2.06631 0.00014 0.00000 -0.00018 -0.00018 2.06613 R4 2.06747 -0.00019 0.00000 -0.00000 -0.00000 2.06747 R5 2.92463 -0.00022 0.00000 -0.00137 -0.00137 2.92326 R6 2.06731 -0.00036 0.00000 0.00017 0.00017 2.06748 R7 2.06879 0.00039 0.00000 -0.00001 -0.00001 2.06878 R8 2.89268 0.00000 0.00000 0.00006 0.00006 2.89274 R9 2.06877 0.00039 0.00000 0.00013 0.00013 2.06890 R10 2.06732 -0.00036 0.00000 -0.00019 -0.00019 2.06713 R11 2.06543 -0.00000 0.00000 -0.00009 -0.00009 2.06534 R12 2.06631 0.00014 0.00000 -0.00019 -0.00019 2.06612 R13 2.06747 -0.00019 0.00000 0.00007 0.00007 2.06754 A1 1.94707 0.00000 0.00000 0.00019 0.00019 1.94726 A2 1.93721 0.00067 0.00000 -0.00091 -0.00091 1.93630 A3 1.94163 -0.00067 0.00000 0.00106 0.00106 1.94269 A4 1.88006 -0.00021 0.00000 -0.00005 -0.00005 1.88001 A5 1.87848 0.00021 0.00000 -0.00053 -0.00053 1.87795 A6 1.87629 0.00000 0.00000 0.00022 0.00022 1.87651 A7 1.98263 -0.00000 0.00000 0.00032 0.00014 1.98277 A8 1.92190 -0.00153 0.00000 -0.02692 -0.02689 1.89501 A9 1.88252 0.00158 0.00000 0.02744 0.02747 1.90999 A10 1.91565 0.00104 0.00000 0.00002 -0.00018 1.91548 A11 1.91021 -0.00107 0.00000 -0.00047 -0.00066 1.90955 A12 1.84559 -0.00002 0.00000 0.00022 0.00043 1.84602 A13 1.98260 0.00000 0.00000 -0.00029 -0.00047 1.98212 A14 1.91021 -0.00107 0.00000 -0.00043 -0.00062 1.90959 A15 1.91565 0.00104 0.00000 0.00017 -0.00004 1.91561 A16 1.88253 0.00158 0.00000 0.02749 0.02753 1.91006 A17 1.92191 -0.00153 0.00000 -0.02688 -0.02686 1.89505 A18 1.84561 -0.00002 0.00000 0.00063 0.00084 1.84645 A19 1.94708 0.00000 0.00000 0.00005 0.00005 1.94713 A20 1.93721 0.00067 0.00000 -0.00110 -0.00110 1.93611 A21 1.94164 -0.00067 0.00000 0.00133 0.00134 1.94297 A22 1.88004 -0.00021 0.00000 0.00045 0.00045 1.88049 A23 1.87847 0.00021 0.00000 -0.00072 -0.00072 1.87775 A24 1.87629 0.00000 0.00000 -0.00004 -0.00004 1.87625 D1 3.10700 -0.00027 0.00000 0.00790 0.00790 3.11490 D2 -1.01958 -0.00007 0.00000 -0.01249 -0.01237 -1.03195 D3 0.98647 -0.00003 0.00000 -0.01119 -0.01131 0.97516 D4 -1.07932 -0.00008 0.00000 0.00735 0.00734 -1.07198 D5 1.07728 0.00011 0.00000 -0.01305 -0.01292 1.06436 D6 3.08333 0.00016 0.00000 -0.01174 -0.01186 3.07147 D7 1.00914 -0.00008 0.00000 0.00772 0.00772 1.01685 D8 -3.11744 0.00011 0.00000 -0.01267 -0.01255 -3.13000 D9 -1.11140 0.00015 0.00000 -0.01137 -0.01149 -1.12288 D10 -1.88496 -0.00127 0.00000 0.00000 0.00000 -1.88496 D11 0.22004 -0.00001 0.00000 0.03467 0.03466 0.25470 D12 2.23823 -0.00006 0.00000 0.03528 0.03530 2.27353 D13 2.23822 -0.00006 0.00000 0.03500 0.03502 2.27324 D14 -1.93997 0.00119 0.00000 0.06968 0.06968 -1.87029 D15 0.07823 0.00114 0.00000 0.07029 0.07032 0.14854 D16 0.22004 -0.00001 0.00000 0.03500 0.03498 0.25502 D17 2.32505 0.00125 0.00000 0.06967 0.06964 2.39468 D18 -1.93995 0.00119 0.00000 0.07028 0.07028 -1.86967 D19 3.10722 -0.00027 0.00000 0.00837 0.00836 3.11558 D20 -1.07912 -0.00008 0.00000 0.00823 0.00822 -1.07089 D21 1.00935 -0.00008 0.00000 0.00834 0.00833 1.01768 D22 0.98670 -0.00003 0.00000 -0.01040 -0.01052 0.97618 D23 3.08355 0.00015 0.00000 -0.01054 -0.01066 3.07289 D24 -1.11117 0.00015 0.00000 -0.01043 -0.01055 -1.12172 D25 -1.01938 -0.00007 0.00000 -0.01224 -0.01211 -1.03150 D26 1.07746 0.00011 0.00000 -0.01238 -0.01225 1.06521 D27 -3.11725 0.00011 0.00000 -0.01227 -0.01215 -3.12940 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.059852 0.001800 NO RMS Displacement 0.016984 0.001200 NO Predicted change in Energy=-2.468474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691794 -0.529431 0.744722 2 6 0 0.548668 0.291038 0.382231 3 6 0 1.864340 -0.291497 0.950240 4 6 0 2.450437 0.529572 2.101584 5 1 0 3.363520 0.075423 2.494687 6 1 0 2.697049 1.542735 1.772827 7 1 0 1.741049 0.616000 2.930040 8 1 0 -1.603882 -0.074481 0.350109 9 1 0 -0.622711 -1.542302 0.338846 10 1 0 -0.807969 -0.616442 1.829110 11 1 0 1.692065 -1.319103 1.286346 12 1 0 2.612215 -0.359815 0.154887 13 1 0 0.614916 0.359623 -0.707670 14 1 0 0.422391 1.318681 0.737876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530790 0.000000 3 C 2.575397 1.546924 0.000000 4 C 3.582762 2.574840 1.530771 0.000000 5 H 4.458004 3.525954 2.183458 1.092932 0.000000 6 H 4.103063 2.848866 2.175882 1.093342 1.765862 7 H 3.465018 2.831731 2.181367 1.094094 1.764701 8 H 1.092979 2.183600 3.526445 4.457583 5.412649 9 H 1.093350 2.176039 2.850216 4.104162 4.811935 10 H 1.094059 2.181156 2.831825 3.464794 4.280536 11 H 2.568992 2.171943 1.094815 2.158088 2.489690 12 H 3.360528 2.175666 1.093879 2.146349 2.495708 13 H 2.146474 1.094064 2.175702 3.360049 4.229738 14 H 2.158003 1.094750 2.171863 2.568144 3.644491 6 7 8 9 10 6 H 0.000000 7 H 1.764062 0.000000 8 H 4.810147 4.280347 0.000000 9 H 4.753373 4.118241 1.765594 0.000000 10 H 4.117082 3.037836 1.764835 1.764206 0.000000 11 H 3.071933 2.539440 3.645392 2.511127 2.653016 12 H 2.498925 3.068000 4.230248 3.449182 3.816613 13 H 3.447882 3.816652 2.496078 2.498846 3.067989 14 H 2.509062 2.652961 2.489387 3.071919 2.539543 11 12 13 14 11 H 0.000000 12 H 1.745597 0.000000 13 H 2.820367 2.291462 0.000000 14 H 2.978388 2.820027 1.745411 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.7612797 3.9088795 3.8000083 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8855369664 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001917 0.001881 0.004614 Rot= 1.000000 -0.000133 0.000004 0.000366 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504285328 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145212 0.000775653 0.001238253 2 6 -0.000045062 -0.001360049 -0.001331078 3 6 0.000812245 0.001375755 -0.000719146 4 6 -0.000809972 -0.000791974 0.000990199 5 1 0.000025770 0.000001477 -0.000007041 6 1 0.000027974 0.000004502 0.000005517 7 1 -0.000004634 -0.000005692 -0.000027984 8 1 0.000025110 0.000024041 0.000004666 9 1 0.000012220 -0.000012465 0.000013894 10 1 -0.000008830 -0.000015609 -0.000003291 11 1 0.000050937 0.000008074 -0.000056663 12 1 0.000058004 0.000003895 -0.000072706 13 1 -0.000001300 -0.000030874 0.000004673 14 1 0.000002748 0.000023265 -0.000039294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375755 RMS 0.000514896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335706 RMS 0.000286372 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-04 DEPred=-2.47D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 9.3113D-01 5.1521D-01 Trust test= 9.90D-01 RLast= 1.72D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00279 0.01228 0.03785 0.03987 Eigenvalues --- 0.04082 0.04600 0.04634 0.04681 0.05365 Eigenvalues --- 0.07262 0.07267 0.09920 0.11883 0.12261 Eigenvalues --- 0.12368 0.14166 0.14229 0.15108 0.16410 Eigenvalues --- 0.20787 0.22804 0.27247 0.29032 0.30518 Eigenvalues --- 0.32356 0.33119 0.33263 0.33380 0.33672 Eigenvalues --- 0.33844 0.33959 0.34169 0.34278 0.34902 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.43179178D-07 EMin= 2.72801020D-03 Quartic linear search produced a step of 0.01900. Iteration 1 RMS(Cart)= 0.00062591 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89277 -0.00002 0.00000 -0.00001 -0.00001 2.89276 R2 2.06543 -0.00001 -0.00000 -0.00003 -0.00003 2.06540 R3 2.06613 0.00001 -0.00000 0.00001 0.00000 2.06614 R4 2.06747 -0.00000 -0.00000 0.00000 0.00000 2.06748 R5 2.92326 -0.00005 -0.00003 -0.00017 -0.00019 2.92307 R6 2.06748 -0.00001 0.00000 0.00000 0.00000 2.06749 R7 2.06878 0.00001 -0.00000 -0.00002 -0.00002 2.06876 R8 2.89274 0.00001 0.00000 0.00001 0.00001 2.89274 R9 2.06890 -0.00003 0.00000 -0.00014 -0.00013 2.06877 R10 2.06713 0.00009 -0.00000 0.00034 0.00034 2.06747 R11 2.06534 0.00002 -0.00000 0.00006 0.00006 2.06540 R12 2.06612 0.00001 -0.00000 0.00002 0.00001 2.06613 R13 2.06754 -0.00002 0.00000 -0.00006 -0.00006 2.06748 A1 1.94726 -0.00004 0.00000 -0.00018 -0.00018 1.94708 A2 1.93630 0.00000 -0.00002 -0.00013 -0.00015 1.93615 A3 1.94269 0.00003 0.00002 0.00021 0.00023 1.94292 A4 1.88001 0.00003 -0.00000 0.00024 0.00023 1.88024 A5 1.87795 0.00001 -0.00001 -0.00000 -0.00001 1.87793 A6 1.87651 -0.00002 0.00000 -0.00013 -0.00013 1.87638 A7 1.98277 -0.00009 0.00000 -0.00043 -0.00044 1.98233 A8 1.89501 0.00056 -0.00051 0.00007 -0.00044 1.89457 A9 1.90999 -0.00050 0.00052 0.00010 0.00063 1.91061 A10 1.91548 0.00000 -0.00000 -0.00027 -0.00028 1.91520 A11 1.90955 0.00006 -0.00001 0.00054 0.00053 1.91008 A12 1.84602 -0.00002 0.00001 0.00002 0.00003 1.84606 A13 1.98212 0.00001 -0.00001 0.00023 0.00021 1.98234 A14 1.90959 0.00003 -0.00001 0.00049 0.00047 1.91006 A15 1.91561 -0.00004 -0.00000 -0.00046 -0.00046 1.91515 A16 1.91006 -0.00053 0.00052 0.00001 0.00054 1.91060 A17 1.89505 0.00054 -0.00051 0.00007 -0.00044 1.89461 A18 1.84645 -0.00002 0.00002 -0.00039 -0.00037 1.84608 A19 1.94713 -0.00000 0.00000 -0.00007 -0.00007 1.94706 A20 1.93611 0.00002 -0.00002 0.00007 0.00004 1.93616 A21 1.94297 -0.00003 0.00003 -0.00007 -0.00004 1.94293 A22 1.88049 -0.00002 0.00001 -0.00024 -0.00023 1.88026 A23 1.87775 0.00002 -0.00001 0.00019 0.00018 1.87793 A24 1.87625 0.00001 -0.00000 0.00013 0.00013 1.87638 D1 3.11490 -0.00024 0.00015 -0.00000 0.00015 3.11505 D2 -1.03195 0.00011 -0.00024 -0.00059 -0.00083 -1.03278 D3 0.97516 0.00012 -0.00021 -0.00048 -0.00069 0.97447 D4 -1.07198 -0.00023 0.00014 0.00009 0.00023 -1.07175 D5 1.06436 0.00011 -0.00025 -0.00050 -0.00075 1.06361 D6 3.07147 0.00013 -0.00023 -0.00039 -0.00062 3.07085 D7 1.01685 -0.00024 0.00015 -0.00002 0.00013 1.01698 D8 -3.13000 0.00011 -0.00024 -0.00061 -0.00085 -3.13085 D9 -1.12288 0.00012 -0.00022 -0.00050 -0.00072 -1.12360 D10 -1.88496 0.00134 0.00000 0.00000 0.00000 -1.88496 D11 0.25470 0.00068 0.00066 0.00054 0.00120 0.25590 D12 2.27353 0.00066 0.00067 0.00009 0.00076 2.27430 D13 2.27324 0.00068 0.00067 0.00041 0.00108 2.27432 D14 -1.87029 0.00002 0.00132 0.00095 0.00228 -1.86801 D15 0.14854 -0.00000 0.00134 0.00050 0.00184 0.15038 D16 0.25502 0.00067 0.00066 0.00024 0.00090 0.25592 D17 2.39468 0.00001 0.00132 0.00077 0.00210 2.39678 D18 -1.86967 -0.00001 0.00134 0.00033 0.00166 -1.86801 D19 3.11558 -0.00023 0.00016 -0.00055 -0.00039 3.11519 D20 -1.07089 -0.00024 0.00016 -0.00086 -0.00070 -1.07159 D21 1.01768 -0.00023 0.00016 -0.00070 -0.00054 1.01714 D22 0.97618 0.00011 -0.00020 -0.00135 -0.00155 0.97463 D23 3.07289 0.00010 -0.00020 -0.00166 -0.00186 3.07103 D24 -1.12172 0.00011 -0.00020 -0.00150 -0.00170 -1.12342 D25 -1.03150 0.00012 -0.00023 -0.00093 -0.00116 -1.03266 D26 1.06521 0.00011 -0.00023 -0.00124 -0.00147 1.06374 D27 -3.12940 0.00012 -0.00023 -0.00108 -0.00131 -3.13071 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001872 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-2.581435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691685 -0.529422 0.744967 2 6 0 0.548525 0.291332 0.382278 3 6 0 1.863984 -0.291335 0.950366 4 6 0 2.450319 0.529430 2.101811 5 1 0 3.363094 0.074712 2.495058 6 1 0 2.697864 1.542370 1.773047 7 1 0 1.740754 0.616367 2.930020 8 1 0 -1.603806 -0.074649 0.350269 9 1 0 -0.622165 -1.542327 0.339244 10 1 0 -0.807969 -0.616459 1.829344 11 1 0 1.692356 -1.319313 1.285435 12 1 0 2.611967 -0.358824 0.154797 13 1 0 0.614755 0.358789 -0.707696 14 1 0 0.422302 1.319328 0.736894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530785 0.000000 3 C 2.574941 1.546822 0.000000 4 C 3.582511 2.574938 1.530774 0.000000 5 H 4.457469 3.525984 2.183437 1.092964 0.000000 6 H 4.103452 2.849385 2.175922 1.093349 1.765744 7 H 3.464686 2.831615 2.181315 1.094061 1.764814 8 H 1.092963 2.183459 3.525994 4.457436 5.412256 9 H 1.093352 2.175930 2.849454 4.103532 4.810887 10 H 1.094061 2.181321 2.831543 3.464642 4.280030 11 H 2.568986 2.172146 1.094744 2.158432 2.489550 12 H 3.360286 2.175372 1.094058 2.146157 2.495790 13 H 2.146144 1.094066 2.175409 3.360319 4.229858 14 H 2.158452 1.094742 2.172154 2.569005 3.645335 6 7 8 9 10 6 H 0.000000 7 H 1.764122 0.000000 8 H 4.810760 4.280035 0.000000 9 H 4.753287 4.117701 1.765734 0.000000 10 H 4.117594 3.037653 1.764816 1.764129 0.000000 11 H 3.072140 2.540444 3.645327 2.510383 2.653576 12 H 2.498130 3.067877 4.229858 3.448812 3.816601 13 H 3.448811 3.816700 2.495831 2.498058 3.067870 14 H 2.510287 2.653727 2.489531 3.072150 2.540529 11 12 13 14 11 H 0.000000 12 H 1.745440 0.000000 13 H 2.819543 2.290790 0.000000 14 H 2.979322 2.819515 1.745427 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.7595983 3.9093186 3.8003986 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8876308134 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000158 0.000189 0.000195 Rot= 1.000000 -0.000026 -0.000004 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504285585 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178655 0.000830302 0.001266473 2 6 -0.000065789 -0.001491231 -0.001375368 3 6 0.001038574 0.001486965 -0.000895342 4 6 -0.000800625 -0.000829835 0.000998152 5 1 -0.000000460 0.000001385 0.000000286 6 1 -0.000000340 0.000001590 0.000001241 7 1 -0.000001243 0.000001175 0.000001098 8 1 0.000001547 0.000001146 0.000000133 9 1 0.000001085 -0.000000201 0.000002520 10 1 -0.000000708 -0.000000689 0.000000178 11 1 0.000000396 0.000000516 -0.000001182 12 1 0.000004569 -0.000002886 0.000000259 13 1 0.000001132 0.000000571 0.000001873 14 1 0.000000517 0.000001191 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491231 RMS 0.000553395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386925 RMS 0.000296238 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 71 out of 101 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= -2.57D-07 DEPred=-2.58D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.38D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00275 0.00280 0.01234 0.03783 0.03984 Eigenvalues --- 0.04078 0.04600 0.04634 0.04677 0.05365 Eigenvalues --- 0.07261 0.07273 0.09950 0.11898 0.12264 Eigenvalues --- 0.12367 0.14178 0.14231 0.15100 0.16345 Eigenvalues --- 0.20880 0.22660 0.27163 0.29018 0.30361 Eigenvalues --- 0.32346 0.33097 0.33264 0.33367 0.33664 Eigenvalues --- 0.33836 0.33913 0.34169 0.34271 0.34908 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.33324951D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96550 0.03450 Iteration 1 RMS(Cart)= 0.00004388 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89276 -0.00000 0.00000 -0.00000 -0.00000 2.89276 R2 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R3 2.06614 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R4 2.06748 0.00000 -0.00000 0.00000 0.00000 2.06748 R5 2.92307 -0.00000 0.00001 -0.00002 -0.00002 2.92305 R6 2.06749 -0.00000 -0.00000 -0.00001 -0.00001 2.06748 R7 2.06876 0.00000 0.00000 0.00000 0.00000 2.06877 R8 2.89274 0.00000 -0.00000 0.00001 0.00001 2.89275 R9 2.06877 -0.00000 0.00000 -0.00001 -0.00000 2.06876 R10 2.06747 0.00000 -0.00001 0.00002 0.00001 2.06748 R11 2.06540 -0.00000 -0.00000 0.00000 -0.00000 2.06540 R12 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R13 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A1 1.94708 -0.00000 0.00001 -0.00001 -0.00001 1.94708 A2 1.93615 0.00000 0.00001 -0.00000 0.00000 1.93615 A3 1.94292 0.00000 -0.00001 0.00001 -0.00000 1.94292 A4 1.88024 0.00000 -0.00001 0.00003 0.00002 1.88027 A5 1.87793 0.00000 0.00000 -0.00000 -0.00000 1.87793 A6 1.87638 -0.00000 0.00000 -0.00002 -0.00002 1.87637 A7 1.98233 0.00000 0.00002 -0.00003 -0.00001 1.98232 A8 1.89457 0.00055 0.00002 0.00000 0.00002 1.89459 A9 1.91061 -0.00055 -0.00002 0.00002 0.00000 1.91061 A10 1.91520 -0.00002 0.00001 -0.00000 0.00001 1.91520 A11 1.91008 0.00002 -0.00002 0.00001 -0.00001 1.91007 A12 1.84606 -0.00000 -0.00000 -0.00001 -0.00001 1.84605 A13 1.98234 -0.00000 -0.00001 -0.00002 -0.00003 1.98231 A14 1.91006 0.00002 -0.00002 0.00002 0.00001 1.91007 A15 1.91515 -0.00001 0.00002 0.00002 0.00004 1.91519 A16 1.91060 -0.00055 -0.00002 0.00003 0.00001 1.91061 A17 1.89461 0.00055 0.00002 -0.00002 -0.00001 1.89460 A18 1.84608 -0.00000 0.00001 -0.00003 -0.00002 1.84606 A19 1.94706 0.00000 0.00000 0.00001 0.00001 1.94707 A20 1.93616 0.00000 -0.00000 0.00001 0.00001 1.93616 A21 1.94293 -0.00000 0.00000 -0.00000 -0.00000 1.94293 A22 1.88026 -0.00000 0.00001 -0.00001 -0.00000 1.88026 A23 1.87793 -0.00000 -0.00001 0.00000 -0.00000 1.87793 A24 1.87638 -0.00000 -0.00000 -0.00001 -0.00001 1.87637 D1 3.11505 -0.00026 -0.00001 0.00002 0.00001 3.11506 D2 -1.03278 0.00013 0.00003 -0.00000 0.00003 -1.03275 D3 0.97447 0.00013 0.00002 0.00000 0.00003 0.97449 D4 -1.07175 -0.00026 -0.00001 0.00005 0.00004 -1.07171 D5 1.06361 0.00013 0.00003 0.00003 0.00005 1.06366 D6 3.07085 0.00013 0.00002 0.00003 0.00006 3.07091 D7 1.01698 -0.00026 -0.00000 0.00003 0.00002 1.01700 D8 -3.13085 0.00013 0.00003 0.00001 0.00004 -3.13081 D9 -1.12360 0.00013 0.00002 0.00001 0.00004 -1.12356 D10 -1.88496 0.00139 -0.00000 0.00000 0.00000 -1.88496 D11 0.25590 0.00069 -0.00004 0.00004 0.00000 0.25590 D12 2.27430 0.00068 -0.00003 0.00003 0.00000 2.27430 D13 2.27432 0.00068 -0.00004 0.00002 -0.00002 2.27430 D14 -1.86801 -0.00002 -0.00008 0.00006 -0.00002 -1.86803 D15 0.15038 -0.00002 -0.00006 0.00005 -0.00002 0.15037 D16 0.25592 0.00068 -0.00003 0.00002 -0.00001 0.25591 D17 2.39678 -0.00002 -0.00007 0.00006 -0.00001 2.39677 D18 -1.86801 -0.00002 -0.00006 0.00005 -0.00001 -1.86802 D19 3.11519 -0.00026 0.00001 0.00008 0.00009 3.11528 D20 -1.07159 -0.00026 0.00002 0.00008 0.00010 -1.07149 D21 1.01714 -0.00026 0.00002 0.00007 0.00009 1.01723 D22 0.97463 0.00013 0.00005 0.00004 0.00009 0.97472 D23 3.07103 0.00013 0.00006 0.00004 0.00010 3.07113 D24 -1.12342 0.00013 0.00006 0.00003 0.00009 -1.12333 D25 -1.03266 0.00013 0.00004 0.00007 0.00011 -1.03254 D26 1.06374 0.00013 0.00005 0.00007 0.00012 1.06387 D27 -3.13071 0.00013 0.00005 0.00007 0.00011 -3.13060 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.023004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5468 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.093 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5597 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9332 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3213 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.73 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5977 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5792 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.5509 -DE/DX = 0.0006 ! ! A9 A(1,2,14) 109.4701 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 109.7327 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4393 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7713 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5796 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4386 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.7303 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.4692 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 108.553 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 105.7728 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5586 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9335 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3216 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7311 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5974 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5086 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.4791 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -59.1738 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 55.8327 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -61.4068 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 60.9403 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 175.9468 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 58.2686 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -179.3842 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -64.3777 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -108.0 -DE/DX = 0.0014 ! ! D11 D(1,2,3,11) 14.6619 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) 130.3075 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) 130.3088 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) -107.0293 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 8.6164 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 14.6633 -DE/DX = 0.0007 ! ! D17 D(14,2,3,11) 137.3252 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -107.0291 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.4873 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -61.3978 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.2777 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 55.8422 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 175.9571 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -64.3674 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -59.1668 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 60.9481 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -179.3764 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931014 RMS(Int)= 0.00636865 Iteration 2 RMS(Cart)= 0.00005574 RMS(Int)= 0.00636857 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636857 Iteration 1 RMS(Cart)= 0.00613463 RMS(Int)= 0.00418725 Iteration 2 RMS(Cart)= 0.00403967 RMS(Int)= 0.00463463 Iteration 3 RMS(Cart)= 0.00265876 RMS(Int)= 0.00532711 Iteration 4 RMS(Cart)= 0.00174932 RMS(Int)= 0.00589699 Iteration 5 RMS(Cart)= 0.00115072 RMS(Int)= 0.00630752 Iteration 6 RMS(Cart)= 0.00075684 RMS(Int)= 0.00658993 Iteration 7 RMS(Cart)= 0.00049774 RMS(Int)= 0.00678030 Iteration 8 RMS(Cart)= 0.00032732 RMS(Int)= 0.00690732 Iteration 9 RMS(Cart)= 0.00021524 RMS(Int)= 0.00699160 Iteration 10 RMS(Cart)= 0.00014154 RMS(Int)= 0.00704733 Iteration 11 RMS(Cart)= 0.00009307 RMS(Int)= 0.00708410 Iteration 12 RMS(Cart)= 0.00006120 RMS(Int)= 0.00710834 Iteration 13 RMS(Cart)= 0.00004024 RMS(Int)= 0.00712430 Iteration 14 RMS(Cart)= 0.00002646 RMS(Int)= 0.00713481 Iteration 15 RMS(Cart)= 0.00001740 RMS(Int)= 0.00714172 Iteration 16 RMS(Cart)= 0.00001144 RMS(Int)= 0.00714627 Iteration 17 RMS(Cart)= 0.00000752 RMS(Int)= 0.00714926 Iteration 18 RMS(Cart)= 0.00000495 RMS(Int)= 0.00715123 Iteration 19 RMS(Cart)= 0.00000325 RMS(Int)= 0.00715252 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00715337 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715393 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00715430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682798 -0.519979 0.761005 2 6 0 0.555748 0.284989 0.359149 3 6 0 1.875870 -0.285017 0.929253 4 6 0 2.432538 0.519996 2.106332 5 1 0 3.343172 0.067730 2.507301 6 1 0 2.674663 1.541633 1.801198 7 1 0 1.707425 0.583540 2.923174 8 1 0 -1.599053 -0.067583 0.373208 9 1 0 -0.626810 -1.541565 0.375386 10 1 0 -0.780123 -0.583671 1.848905 11 1 0 1.713259 -1.313075 1.268557 12 1 0 2.623673 -0.349301 0.133242 13 1 0 0.622458 0.349236 -0.730987 14 1 0 0.420272 1.313067 0.710113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530836 0.000000 3 C 2.574936 1.546818 0.000000 4 C 3.549193 2.574921 1.530830 0.000000 5 H 4.427571 3.525832 2.183493 1.092966 0.000000 6 H 4.074898 2.854551 2.176008 1.093377 1.765750 7 H 3.406743 2.826610 2.181396 1.094101 1.764845 8 H 1.092965 2.183499 3.525840 4.427492 5.385002 9 H 1.093378 2.176007 2.854660 4.075023 4.784939 10 H 1.094100 2.181397 2.826527 3.406691 4.226035 11 H 2.574432 2.172709 1.094747 2.139948 2.469357 12 H 3.369862 2.174781 1.094064 2.164554 2.515502 13 H 2.164548 1.094063 2.174790 3.369855 4.238872 14 H 2.139957 1.094749 2.172708 2.574413 3.650217 6 7 8 9 10 6 H 0.000000 7 H 1.764177 0.000000 8 H 4.784703 4.226001 0.000000 9 H 4.736958 4.056594 1.765754 0.000000 10 H 4.056445 2.950311 1.764844 1.764178 0.000000 11 H 3.058980 2.516931 3.650248 2.515131 2.661915 12 H 2.521965 3.081140 4.238911 3.470701 3.818934 13 H 3.470637 3.819024 2.515570 2.521876 3.081135 14 H 2.514953 2.662069 2.469286 3.058979 2.517025 11 12 13 14 11 H 0.000000 12 H 1.745467 0.000000 13 H 2.819805 2.289040 0.000000 14 H 2.979983 2.819791 1.745457 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3622989 3.9681848 3.8221211 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9868044189 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.26D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002841 0.000990 -0.006584 Rot= 1.000000 -0.000075 0.000001 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504332823 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156038 -0.000789240 -0.001084052 2 6 -0.000282389 0.000477631 0.001706822 3 6 -0.001051066 -0.000476752 0.001375548 4 6 0.000683956 0.000789218 -0.000854757 5 1 -0.000015301 -0.000006478 0.000008276 6 1 0.000138380 0.000213219 0.000313083 7 1 -0.000110230 -0.000224320 -0.000345220 8 1 0.000005374 0.000007126 0.000015320 9 1 -0.000322676 -0.000213331 0.000114539 10 1 0.000324070 0.000225127 -0.000156731 11 1 -0.000646621 -0.000923884 -0.001799126 12 1 0.000940703 0.001239917 0.001278519 13 1 -0.001574483 -0.001240971 0.000191282 14 1 0.001754244 0.000922737 -0.000763503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799126 RMS 0.000815179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432670 RMS 0.000586566 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00280 0.01233 0.03772 0.03986 Eigenvalues --- 0.04075 0.04599 0.04635 0.04675 0.05370 Eigenvalues --- 0.07261 0.07273 0.09951 0.11898 0.12263 Eigenvalues --- 0.12368 0.14161 0.14234 0.15103 0.16348 Eigenvalues --- 0.20907 0.22633 0.27162 0.29020 0.30370 Eigenvalues --- 0.32346 0.33098 0.33262 0.33367 0.33663 Eigenvalues --- 0.33832 0.33911 0.34168 0.34270 0.34907 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.70525352D-04 EMin= 2.75463812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01681280 RMS(Int)= 0.00028476 Iteration 2 RMS(Cart)= 0.00028314 RMS(Int)= 0.00008505 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008505 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89286 -0.00002 0.00000 -0.00007 -0.00007 2.89279 R2 2.06540 -0.00001 0.00000 -0.00010 -0.00010 2.06530 R3 2.06618 0.00014 0.00000 -0.00019 -0.00019 2.06600 R4 2.06755 -0.00020 0.00000 0.00002 0.00002 2.06757 R5 2.92306 -0.00028 0.00000 -0.00197 -0.00197 2.92110 R6 2.06748 -0.00036 0.00000 -0.00001 -0.00001 2.06747 R7 2.06878 0.00041 0.00000 0.00014 0.00014 2.06891 R8 2.89285 -0.00002 0.00000 0.00012 0.00012 2.89297 R9 2.06877 0.00041 0.00000 0.00001 0.00001 2.06878 R10 2.06748 -0.00036 0.00000 0.00030 0.00030 2.06779 R11 2.06541 -0.00001 0.00000 -0.00006 -0.00006 2.06534 R12 2.06618 0.00014 0.00000 -0.00010 -0.00010 2.06608 R13 2.06755 -0.00020 0.00000 0.00005 0.00005 2.06761 A1 1.94708 -0.00000 0.00000 -0.00014 -0.00014 1.94693 A2 1.93617 0.00067 0.00000 -0.00079 -0.00079 1.93538 A3 1.94293 -0.00066 0.00000 0.00116 0.00116 1.94409 A4 1.88024 -0.00021 0.00000 0.00057 0.00057 1.88081 A5 1.87793 0.00021 0.00000 -0.00063 -0.00063 1.87730 A6 1.87638 -0.00000 0.00000 -0.00018 -0.00018 1.87620 A7 1.98228 -0.00003 0.00000 -0.00058 -0.00075 1.98153 A8 1.91960 -0.00136 0.00000 -0.02603 -0.02601 1.89360 A9 1.88550 0.00143 0.00000 0.02723 0.02727 1.91277 A10 1.91436 0.00104 0.00000 0.00021 0.00001 1.91437 A11 1.91083 -0.00107 0.00000 -0.00061 -0.00079 1.91004 A12 1.84610 -0.00002 0.00000 0.00033 0.00054 1.84664 A13 1.98227 -0.00003 0.00000 -0.00083 -0.00100 1.98126 A14 1.91083 -0.00107 0.00000 -0.00037 -0.00055 1.91028 A15 1.91435 0.00104 0.00000 0.00071 0.00050 1.91484 A16 1.88549 0.00143 0.00000 0.02749 0.02752 1.91302 A17 1.91962 -0.00136 0.00000 -0.02651 -0.02649 1.89313 A18 1.84611 -0.00002 0.00000 0.00008 0.00029 1.84641 A19 1.94707 0.00000 0.00000 0.00013 0.00013 1.94720 A20 1.93618 0.00067 0.00000 -0.00069 -0.00069 1.93548 A21 1.94293 -0.00067 0.00000 0.00111 0.00111 1.94404 A22 1.88023 -0.00021 0.00000 0.00009 0.00009 1.88033 A23 1.87793 0.00021 0.00000 -0.00057 -0.00057 1.87735 A24 1.87638 -0.00000 0.00000 -0.00010 -0.00010 1.87628 D1 3.10343 -0.00034 0.00000 0.00849 0.00848 3.11192 D2 -1.02686 -0.00004 0.00000 -0.01148 -0.01136 -1.03822 D3 0.98023 0.00001 0.00000 -0.00978 -0.00989 0.97033 D4 -1.08337 -0.00016 0.00000 0.00858 0.00857 -1.07480 D5 1.06953 0.00014 0.00000 -0.01139 -0.01127 1.05826 D6 3.07661 0.00020 0.00000 -0.00969 -0.00981 3.06681 D7 1.00538 -0.00016 0.00000 0.00859 0.00859 1.01396 D8 -3.12492 0.00015 0.00000 -0.01137 -0.01126 -3.13617 D9 -1.11783 0.00020 0.00000 -0.00968 -0.00979 -1.12762 D10 -1.82213 -0.00087 0.00000 0.00000 0.00000 -1.82213 D11 0.28689 0.00017 0.00000 0.03440 0.03439 0.32128 D12 2.30530 0.00013 0.00000 0.03469 0.03471 2.34001 D13 2.30530 0.00013 0.00000 0.03425 0.03427 2.33956 D14 -1.86887 0.00118 0.00000 0.06865 0.06865 -1.80022 D15 0.14954 0.00114 0.00000 0.06894 0.06897 0.21851 D16 0.28690 0.00017 0.00000 0.03408 0.03406 0.32096 D17 2.39592 0.00122 0.00000 0.06848 0.06845 2.46436 D18 -1.86886 0.00118 0.00000 0.06877 0.06877 -1.80009 D19 3.10365 -0.00034 0.00000 0.00967 0.00966 3.11331 D20 -1.08315 -0.00016 0.00000 0.00940 0.00939 -1.07375 D21 1.00560 -0.00016 0.00000 0.00955 0.00954 1.01514 D22 0.98046 0.00001 0.00000 -0.00892 -0.00904 0.97142 D23 3.07684 0.00020 0.00000 -0.00919 -0.00930 3.06754 D24 -1.11760 0.00020 0.00000 -0.00904 -0.00916 -1.12675 D25 -1.02665 -0.00004 0.00000 -0.01020 -0.01008 -1.03673 D26 1.06973 0.00015 0.00000 -0.01047 -0.01034 1.05939 D27 -3.12471 0.00015 0.00000 -0.01032 -0.01020 -3.13491 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.057418 0.001800 NO RMS Displacement 0.016803 0.001200 NO Predicted change in Energy=-2.419431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684500 -0.516700 0.765064 2 6 0 0.555237 0.286418 0.363325 3 6 0 1.873137 -0.286818 0.932510 4 6 0 2.430554 0.516828 2.110249 5 1 0 3.345542 0.068347 2.505422 6 1 0 2.665468 1.540726 1.807262 7 1 0 1.709520 0.573814 2.931214 8 1 0 -1.599273 -0.067022 0.370818 9 1 0 -0.625678 -1.540328 0.385610 10 1 0 -0.787273 -0.574461 1.852803 11 1 0 1.716522 -1.326244 1.238363 12 1 0 2.632062 -0.319295 0.144914 13 1 0 0.608821 0.318851 -0.728936 14 1 0 0.440156 1.325883 0.687215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530798 0.000000 3 C 2.573400 1.545778 0.000000 4 C 3.547008 2.573255 1.530892 0.000000 5 H 4.428584 3.524476 2.183614 1.092932 0.000000 6 H 4.067120 2.848037 2.175522 1.093321 1.765738 7 H 3.407750 2.830021 2.182264 1.094130 1.764472 8 H 1.092910 2.183321 3.524406 4.427867 5.387583 9 H 1.093278 2.175330 2.848590 4.067779 4.780379 10 H 1.094109 2.182199 2.829746 3.407580 4.233116 11 H 2.577649 2.171394 1.094751 2.160310 2.490788 12 H 3.379812 2.174348 1.094225 2.145285 2.496260 13 H 2.145428 1.094055 2.173874 3.379182 4.244227 14 H 2.160098 1.094822 2.171269 2.577068 3.650827 6 7 8 9 10 6 H 0.000000 7 H 1.764092 0.000000 8 H 4.778728 4.232542 0.000000 9 H 4.727116 4.050043 1.765994 0.000000 10 H 4.049384 2.952200 1.764403 1.763991 0.000000 11 H 3.073054 2.544801 3.651407 2.501784 2.685461 12 H 2.494834 3.067930 4.244864 3.487366 3.830645 13 H 3.486412 3.830566 2.496805 2.494544 3.067973 14 H 2.500535 2.685596 2.489892 3.072805 2.544894 11 12 13 14 11 H 0.000000 12 H 1.745792 0.000000 13 H 2.793493 2.294416 0.000000 14 H 2.994437 2.793770 1.745865 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3624063 3.9707951 3.8243748 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0033290987 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.34D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001900 0.002050 0.004259 Rot= 1.000000 -0.000144 0.000006 0.000395 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504572867 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210206 0.001065191 0.001543023 2 6 -0.000059794 -0.001872755 -0.001535038 3 6 0.001307213 0.001947837 -0.001012998 4 6 -0.000965131 -0.001073002 0.001232609 5 1 0.000002719 -0.000013955 0.000005535 6 1 0.000004849 -0.000020259 -0.000022420 7 1 0.000015226 -0.000004793 -0.000025837 8 1 -0.000025920 -0.000022684 -0.000017137 9 1 -0.000022907 -0.000002390 -0.000037184 10 1 0.000012571 0.000016447 -0.000014708 11 1 0.000003968 -0.000021196 -0.000001696 12 1 -0.000063184 0.000069352 -0.000006651 13 1 -0.000013639 -0.000056236 -0.000060845 14 1 0.000014236 -0.000011558 -0.000046652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947837 RMS 0.000682835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001682417 RMS 0.000360692 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-04 DEPred=-2.42D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.3113D-01 5.0401D-01 Trust test= 9.92D-01 RLast= 1.68D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00280 0.01236 0.03784 0.03984 Eigenvalues --- 0.04079 0.04602 0.04633 0.04677 0.05363 Eigenvalues --- 0.07261 0.07270 0.10022 0.11898 0.12262 Eigenvalues --- 0.12367 0.14181 0.14228 0.15111 0.16347 Eigenvalues --- 0.20879 0.22646 0.27164 0.29018 0.30358 Eigenvalues --- 0.32350 0.33097 0.33263 0.33367 0.33661 Eigenvalues --- 0.33837 0.33913 0.34169 0.34271 0.34908 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.17162106D-07 EMin= 2.75300632D-03 Quartic linear search produced a step of 0.02009. Iteration 1 RMS(Cart)= 0.00092887 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89279 0.00003 -0.00000 0.00009 0.00009 2.89288 R2 2.06530 0.00002 -0.00000 0.00006 0.00006 2.06536 R3 2.06600 0.00001 -0.00000 0.00004 0.00003 2.06603 R4 2.06757 -0.00002 0.00000 -0.00005 -0.00005 2.06752 R5 2.92110 -0.00000 -0.00004 -0.00003 -0.00007 2.92103 R6 2.06747 0.00006 -0.00000 0.00023 0.00023 2.06770 R7 2.06891 -0.00003 0.00000 -0.00012 -0.00012 2.06880 R8 2.89297 -0.00001 0.00000 -0.00007 -0.00007 2.89290 R9 2.06878 0.00002 0.00000 0.00003 0.00003 2.06881 R10 2.06779 -0.00004 0.00001 -0.00009 -0.00009 2.06770 R11 2.06534 0.00001 -0.00000 0.00002 0.00002 2.06536 R12 2.06608 -0.00001 -0.00000 -0.00004 -0.00004 2.06604 R13 2.06761 -0.00003 0.00000 -0.00009 -0.00009 2.06752 A1 1.94693 0.00003 -0.00000 0.00006 0.00005 1.94699 A2 1.93538 0.00000 -0.00002 -0.00010 -0.00012 1.93526 A3 1.94409 -0.00003 0.00002 0.00009 0.00011 1.94419 A4 1.88081 -0.00003 0.00001 -0.00041 -0.00039 1.88041 A5 1.87730 0.00000 -0.00001 0.00010 0.00008 1.87739 A6 1.87620 0.00002 -0.00000 0.00027 0.00026 1.87647 A7 1.98153 0.00008 -0.00002 0.00037 0.00035 1.98188 A8 1.89360 0.00063 -0.00052 -0.00039 -0.00091 1.89269 A9 1.91277 -0.00068 0.00055 0.00004 0.00059 1.91336 A10 1.91437 -0.00004 0.00000 -0.00052 -0.00052 1.91385 A11 1.91004 0.00001 -0.00002 0.00045 0.00043 1.91047 A12 1.84664 0.00001 0.00001 0.00001 0.00002 1.84666 A13 1.98126 0.00014 -0.00002 0.00064 0.00062 1.98188 A14 1.91028 -0.00000 -0.00001 0.00019 0.00017 1.91045 A15 1.91484 -0.00011 0.00001 -0.00100 -0.00099 1.91385 A16 1.91302 -0.00072 0.00055 -0.00023 0.00032 1.91334 A17 1.89313 0.00066 -0.00053 0.00012 -0.00041 1.89272 A18 1.84641 0.00003 0.00001 0.00025 0.00026 1.84666 A19 1.94720 -0.00000 0.00000 -0.00017 -0.00017 1.94703 A20 1.93548 -0.00003 -0.00001 -0.00021 -0.00023 1.93526 A21 1.94404 -0.00000 0.00002 0.00011 0.00014 1.94417 A22 1.88033 0.00001 0.00000 0.00006 0.00006 1.88039 A23 1.87735 0.00000 -0.00001 0.00004 0.00003 1.87739 A24 1.87628 0.00002 -0.00000 0.00019 0.00019 1.87647 D1 3.11192 -0.00029 0.00017 -0.00023 -0.00006 3.11185 D2 -1.03822 0.00016 -0.00023 -0.00093 -0.00115 -1.03937 D3 0.97033 0.00015 -0.00020 -0.00111 -0.00131 0.96902 D4 -1.07480 -0.00031 0.00017 -0.00078 -0.00061 -1.07540 D5 1.05826 0.00014 -0.00023 -0.00147 -0.00170 1.05656 D6 3.06681 0.00013 -0.00020 -0.00165 -0.00185 3.06495 D7 1.01396 -0.00030 0.00017 -0.00046 -0.00028 1.01368 D8 -3.13617 0.00015 -0.00023 -0.00115 -0.00137 -3.13754 D9 -1.12762 0.00015 -0.00020 -0.00133 -0.00153 -1.12915 D10 -1.82213 0.00168 0.00000 0.00000 0.00000 -1.82212 D11 0.32128 0.00084 0.00069 0.00029 0.00098 0.32225 D12 2.34001 0.00082 0.00070 0.00013 0.00082 2.34083 D13 2.33956 0.00085 0.00069 0.00062 0.00131 2.34087 D14 -1.80022 0.00001 0.00138 0.00091 0.00229 -1.79793 D15 0.21851 -0.00001 0.00139 0.00075 0.00213 0.22065 D16 0.32096 0.00086 0.00068 0.00065 0.00133 0.32229 D17 2.46436 0.00001 0.00138 0.00093 0.00231 2.46667 D18 -1.80009 -0.00001 0.00138 0.00077 0.00215 -1.79794 D19 3.11331 -0.00030 0.00019 -0.00148 -0.00129 3.11203 D20 -1.07375 -0.00030 0.00019 -0.00166 -0.00148 -1.07523 D21 1.01514 -0.00030 0.00019 -0.00149 -0.00130 1.01384 D22 0.97142 0.00015 -0.00018 -0.00200 -0.00218 0.96924 D23 3.06754 0.00015 -0.00019 -0.00218 -0.00237 3.06517 D24 -1.12675 0.00015 -0.00018 -0.00201 -0.00220 -1.12895 D25 -1.03673 0.00014 -0.00020 -0.00223 -0.00243 -1.03917 D26 1.05939 0.00013 -0.00021 -0.00242 -0.00262 1.05676 D27 -3.13491 0.00013 -0.00020 -0.00225 -0.00245 -3.13735 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003516 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-4.044905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684810 -0.516818 0.765136 2 6 0 0.555019 0.286386 0.363670 3 6 0 1.873069 -0.286397 0.932864 4 6 0 2.430927 0.516826 2.110637 5 1 0 3.345306 0.067300 2.506061 6 1 0 2.667121 1.540302 1.807298 7 1 0 1.709800 0.574792 2.931391 8 1 0 -1.599581 -0.067162 0.370774 9 1 0 -0.626033 -1.540246 0.385087 10 1 0 -0.787754 -0.574915 1.852815 11 1 0 1.717230 -1.326205 1.237865 12 1 0 2.631519 -0.317435 0.144819 13 1 0 0.608623 0.317363 -0.728756 14 1 0 0.439857 1.326209 0.686172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530845 0.000000 3 C 2.573707 1.545741 0.000000 4 C 3.547761 2.573718 1.530857 0.000000 5 H 4.428752 3.524703 2.183468 1.092942 0.000000 6 H 4.068573 2.849095 2.175312 1.093300 1.765768 7 H 3.408582 2.830174 2.182295 1.094084 1.764464 8 H 1.092940 2.183426 3.524671 4.428675 5.387897 9 H 1.093296 2.175299 2.849159 4.068670 4.780614 10 H 1.094083 2.182299 2.830110 3.408559 4.233362 11 H 2.578445 2.171497 1.094766 2.160523 2.490142 12 H 3.379732 2.173556 1.094179 2.144918 2.496593 13 H 2.144888 1.094179 2.173553 3.379753 4.244526 14 H 2.160523 1.094761 2.171508 2.578480 3.652188 6 7 8 9 10 6 H 0.000000 7 H 1.764159 0.000000 8 H 4.780407 4.233304 0.000000 9 H 4.728353 4.051316 1.765780 0.000000 10 H 4.051218 2.953460 1.764461 1.764155 0.000000 11 H 3.073013 2.545953 3.652160 2.502784 2.686549 12 H 2.493249 3.067673 4.244514 3.487785 3.830793 13 H 3.487773 3.830866 2.496596 2.493138 3.067660 14 H 2.502691 2.686706 2.490034 3.073001 2.546047 11 12 13 14 11 H 0.000000 12 H 1.745936 0.000000 13 H 2.792477 2.293079 0.000000 14 H 2.995221 2.792491 1.745930 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3680506 3.9694847 3.8230575 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.9971474868 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.33D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000091 0.000105 0.000350 Rot= 1.000000 -0.000023 -0.000007 -0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504573280 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211276 0.001091323 0.001559283 2 6 -0.000105844 -0.001965801 -0.001703326 3 6 0.001314353 0.001963029 -0.001082069 4 6 -0.000992747 -0.001087841 0.001217759 5 1 0.000000561 0.000000640 0.000001452 6 1 -0.000001169 -0.000000836 0.000000056 7 1 0.000000647 0.000000215 -0.000000813 8 1 -0.000003569 -0.000003339 -0.000000016 9 1 0.000000510 -0.000000872 -0.000000242 10 1 -0.000000858 0.000001542 -0.000001312 11 1 -0.000002759 -0.000002544 0.000000732 12 1 -0.000006117 0.000001960 0.000000618 13 1 0.000004709 -0.000001225 0.000005002 14 1 0.000003559 0.000003748 0.000002873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965801 RMS 0.000704540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736433 RMS 0.000370931 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 72 out of 101 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= -4.13D-07 DEPred=-4.04D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.08D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00278 0.00285 0.01226 0.03794 0.03982 Eigenvalues --- 0.04078 0.04604 0.04639 0.04675 0.05363 Eigenvalues --- 0.07232 0.07289 0.09980 0.11890 0.12261 Eigenvalues --- 0.12367 0.14153 0.14219 0.15109 0.16326 Eigenvalues --- 0.20925 0.21939 0.27223 0.28984 0.30119 Eigenvalues --- 0.32368 0.33101 0.33264 0.33364 0.33628 Eigenvalues --- 0.33877 0.33938 0.34173 0.34259 0.34912 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.26053300D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96584 0.03416 Iteration 1 RMS(Cart)= 0.00011664 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89288 0.00001 -0.00000 0.00003 0.00003 2.89291 R2 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R3 2.06603 0.00000 -0.00000 0.00000 0.00000 2.06603 R4 2.06752 -0.00000 0.00000 -0.00000 -0.00000 2.06751 R5 2.92103 -0.00001 0.00000 -0.00003 -0.00002 2.92100 R6 2.06770 -0.00001 -0.00001 -0.00000 -0.00001 2.06769 R7 2.06880 0.00000 0.00000 0.00001 0.00001 2.06881 R8 2.89290 0.00000 0.00000 0.00000 0.00001 2.89291 R9 2.06881 0.00000 -0.00000 0.00001 0.00001 2.06882 R10 2.06770 -0.00000 0.00000 -0.00002 -0.00001 2.06768 R11 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R12 2.06604 -0.00000 0.00000 -0.00000 -0.00000 2.06603 R13 2.06752 -0.00000 0.00000 -0.00001 -0.00000 2.06752 A1 1.94699 0.00001 -0.00000 0.00004 0.00004 1.94703 A2 1.93526 -0.00000 0.00000 -0.00002 -0.00002 1.93524 A3 1.94419 -0.00000 -0.00000 -0.00000 -0.00000 1.94419 A4 1.88041 -0.00000 0.00001 -0.00003 -0.00001 1.88040 A5 1.87739 -0.00000 -0.00000 -0.00000 -0.00001 1.87738 A6 1.87647 0.00000 -0.00001 0.00001 0.00000 1.87647 A7 1.98188 0.00002 -0.00001 0.00008 0.00007 1.98195 A8 1.89269 0.00069 0.00003 -0.00002 0.00001 1.89270 A9 1.91336 -0.00070 -0.00002 0.00002 0.00000 1.91336 A10 1.91385 -0.00003 0.00002 -0.00007 -0.00006 1.91379 A11 1.91047 0.00002 -0.00001 -0.00002 -0.00003 1.91044 A12 1.84666 -0.00000 -0.00000 0.00000 0.00000 1.84666 A13 1.98188 0.00002 -0.00002 0.00008 0.00006 1.98194 A14 1.91045 0.00002 -0.00001 -0.00000 -0.00001 1.91044 A15 1.91385 -0.00003 0.00003 -0.00010 -0.00007 1.91378 A16 1.91334 -0.00070 -0.00001 0.00002 0.00001 1.91334 A17 1.89272 0.00069 0.00001 -0.00002 -0.00000 1.89271 A18 1.84666 -0.00000 -0.00001 0.00002 0.00001 1.84667 A19 1.94703 0.00000 0.00001 -0.00001 -0.00000 1.94703 A20 1.93526 -0.00000 0.00001 -0.00001 -0.00001 1.93525 A21 1.94417 -0.00000 -0.00000 0.00001 0.00000 1.94418 A22 1.88039 -0.00000 -0.00000 0.00001 0.00001 1.88040 A23 1.87739 -0.00000 -0.00000 -0.00000 -0.00000 1.87738 A24 1.87647 0.00000 -0.00001 0.00001 -0.00000 1.87647 D1 3.11185 -0.00032 0.00000 0.00019 0.00019 3.11204 D2 -1.03937 0.00016 0.00004 0.00013 0.00017 -1.03920 D3 0.96902 0.00016 0.00004 0.00014 0.00018 0.96920 D4 -1.07540 -0.00032 0.00002 0.00017 0.00019 -1.07522 D5 1.05656 0.00016 0.00006 0.00011 0.00017 1.05673 D6 3.06495 0.00016 0.00006 0.00012 0.00018 3.06513 D7 1.01368 -0.00032 0.00001 0.00017 0.00017 1.01385 D8 -3.13754 0.00016 0.00005 0.00011 0.00016 -3.13739 D9 -1.12915 0.00016 0.00005 0.00011 0.00017 -1.12898 D10 -1.82212 0.00174 -0.00000 0.00000 0.00000 -1.82212 D11 0.32225 0.00086 -0.00003 0.00008 0.00005 0.32230 D12 2.34083 0.00085 -0.00003 0.00004 0.00001 2.34085 D13 2.34087 0.00085 -0.00004 0.00003 -0.00002 2.34086 D14 -1.79793 -0.00002 -0.00008 0.00010 0.00003 -1.79791 D15 0.22065 -0.00003 -0.00007 0.00007 -0.00000 0.22064 D16 0.32229 0.00086 -0.00005 0.00008 0.00003 0.32232 D17 2.46667 -0.00002 -0.00008 0.00015 0.00008 2.46674 D18 -1.79794 -0.00002 -0.00007 0.00012 0.00004 -1.79789 D19 3.11203 -0.00032 0.00004 0.00008 0.00012 3.11215 D20 -1.07523 -0.00032 0.00005 0.00008 0.00013 -1.07510 D21 1.01384 -0.00032 0.00004 0.00008 0.00013 1.01396 D22 0.96924 0.00016 0.00007 0.00001 0.00009 0.96933 D23 3.06517 0.00016 0.00008 0.00001 0.00009 3.06526 D24 -1.12895 0.00016 0.00008 0.00001 0.00009 -1.12886 D25 -1.03917 0.00016 0.00008 -0.00001 0.00007 -1.03909 D26 1.05676 0.00016 0.00009 -0.00001 0.00008 1.05684 D27 -3.13735 0.00016 0.00008 -0.00001 0.00007 -3.13728 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.293767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0942 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5541 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.882 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.3941 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7398 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5663 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5137 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5535 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.4431 -DE/DX = 0.0007 ! ! A9 A(1,2,14) 109.6272 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 109.6553 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.462 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8058 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5536 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4609 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.6557 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6261 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 108.4447 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 105.806 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5566 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8821 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3929 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7384 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5663 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5137 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.296 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -59.5515 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.521 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.6161 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 60.5364 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.6089 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.0795 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -179.768 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.6955 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -104.4001 -DE/DX = 0.0017 ! ! D11 D(1,2,3,11) 18.4637 -DE/DX = 0.0009 ! ! D12 D(1,2,3,12) 134.1198 -DE/DX = 0.0009 ! ! D13 D(13,2,3,4) 134.1222 -DE/DX = 0.0009 ! ! D14 D(13,2,3,11) -103.0141 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 12.642 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 18.4659 -DE/DX = 0.0009 ! ! D17 D(14,2,3,11) 141.3296 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -103.0143 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.3061 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -61.606 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.0887 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 55.5333 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.6211 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.6841 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.5398 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.5481 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -179.7571 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932448 RMS(Int)= 0.00636891 Iteration 2 RMS(Cart)= 0.00005489 RMS(Int)= 0.00636882 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636882 Iteration 1 RMS(Cart)= 0.00614428 RMS(Int)= 0.00418767 Iteration 2 RMS(Cart)= 0.00404623 RMS(Int)= 0.00463504 Iteration 3 RMS(Cart)= 0.00266322 RMS(Int)= 0.00532760 Iteration 4 RMS(Cart)= 0.00175234 RMS(Int)= 0.00589760 Iteration 5 RMS(Cart)= 0.00115275 RMS(Int)= 0.00630825 Iteration 6 RMS(Cart)= 0.00075822 RMS(Int)= 0.00659075 Iteration 7 RMS(Cart)= 0.00049867 RMS(Int)= 0.00678120 Iteration 8 RMS(Cart)= 0.00032795 RMS(Int)= 0.00690828 Iteration 9 RMS(Cart)= 0.00021567 RMS(Int)= 0.00699260 Iteration 10 RMS(Cart)= 0.00014182 RMS(Int)= 0.00704836 Iteration 11 RMS(Cart)= 0.00009326 RMS(Int)= 0.00708515 Iteration 12 RMS(Cart)= 0.00006133 RMS(Int)= 0.00710941 Iteration 13 RMS(Cart)= 0.00004033 RMS(Int)= 0.00712538 Iteration 14 RMS(Cart)= 0.00002652 RMS(Int)= 0.00713589 Iteration 15 RMS(Cart)= 0.00001744 RMS(Int)= 0.00714281 Iteration 16 RMS(Cart)= 0.00001147 RMS(Int)= 0.00714736 Iteration 17 RMS(Cart)= 0.00000754 RMS(Int)= 0.00715036 Iteration 18 RMS(Cart)= 0.00000496 RMS(Int)= 0.00715232 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00715362 Iteration 20 RMS(Cart)= 0.00000214 RMS(Int)= 0.00715447 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715503 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675561 -0.506969 0.781041 2 6 0 0.561908 0.279656 0.341059 3 6 0 1.884815 -0.279670 0.912345 4 6 0 2.413001 0.506977 2.114799 5 1 0 3.325445 0.060083 2.517617 6 1 0 2.642783 1.538646 1.835120 7 1 0 1.677117 0.541234 2.923748 8 1 0 -1.594399 -0.059998 0.393120 9 1 0 -0.629583 -1.538608 0.421921 10 1 0 -0.759818 -0.541315 1.871370 11 1 0 1.738622 -1.319573 1.221805 12 1 0 2.642748 -0.307131 0.123678 13 1 0 0.616312 0.307100 -0.751417 14 1 0 0.436904 1.319567 0.659630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530913 0.000000 3 C 2.573797 1.545734 0.000000 4 C 3.513718 2.573786 1.530912 0.000000 5 H 4.398328 3.524592 2.183517 1.092945 0.000000 6 H 4.038197 2.854350 2.175386 1.093325 1.765779 7 H 3.350376 2.825314 2.182376 1.094120 1.764492 8 H 1.092944 2.183515 3.524596 4.398283 5.360295 9 H 1.093325 2.175380 2.854407 4.038264 4.752894 10 H 1.094119 2.182386 2.825291 3.350367 4.179556 11 H 2.585127 2.172074 1.094777 2.142081 2.469936 12 H 3.388692 2.172893 1.094172 2.163358 2.516320 13 H 2.163348 1.094174 2.172902 3.388693 4.252881 14 H 2.142091 1.094773 2.172065 2.585107 3.658153 6 7 8 9 10 6 H 0.000000 7 H 1.764215 0.000000 8 H 4.752761 4.179518 0.000000 9 H 4.709034 3.988201 1.765782 0.000000 10 H 3.988138 2.866717 1.764487 1.764216 0.000000 11 H 3.059915 2.522498 3.658179 2.509221 2.696261 12 H 2.517127 3.081000 4.252891 3.509079 3.832326 13 H 3.509055 3.832358 2.516340 2.517065 3.080999 14 H 2.509118 2.696324 2.469903 3.059913 2.522566 11 12 13 14 11 H 0.000000 12 H 1.745956 0.000000 13 H 2.792714 2.291181 0.000000 14 H 2.995926 2.792693 1.745947 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9870615 4.0309230 3.8449113 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0994245351 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.06D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002767 0.001104 -0.006409 Rot= 1.000000 -0.000084 -0.000000 0.000196 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504681978 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124801 -0.000600037 -0.000761098 2 6 -0.000275295 0.000104435 0.001350811 3 6 -0.000801084 -0.000104340 0.001130610 4 6 0.000470818 0.000600620 -0.000611586 5 1 -0.000017964 -0.000004702 0.000003029 6 1 0.000133177 0.000213219 0.000318414 7 1 -0.000087121 -0.000219042 -0.000355736 8 1 0.000011181 0.000005261 0.000013805 9 1 -0.000323195 -0.000213418 0.000121906 10 1 0.000316523 0.000218937 -0.000178858 11 1 -0.000623632 -0.000889680 -0.001811442 12 1 0.000893631 0.001222016 0.001315531 13 1 -0.001569104 -0.001223149 0.000252423 14 1 0.001747263 0.000889882 -0.000787809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811442 RMS 0.000746702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303247 RMS 0.000567174 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00285 0.01225 0.03783 0.03985 Eigenvalues --- 0.04075 0.04604 0.04639 0.04674 0.05368 Eigenvalues --- 0.07234 0.07288 0.09981 0.11890 0.12261 Eigenvalues --- 0.12368 0.14142 0.14218 0.15112 0.16327 Eigenvalues --- 0.20953 0.21916 0.27222 0.28986 0.30128 Eigenvalues --- 0.32367 0.33101 0.33262 0.33364 0.33627 Eigenvalues --- 0.33875 0.33935 0.34171 0.34259 0.34911 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59920899D-04 EMin= 2.78408087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01700798 RMS(Int)= 0.00027962 Iteration 2 RMS(Cart)= 0.00028001 RMS(Int)= 0.00008246 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008246 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89301 -0.00003 0.00000 0.00030 0.00030 2.89330 R2 2.06537 -0.00001 0.00000 -0.00005 -0.00005 2.06532 R3 2.06609 0.00015 0.00000 -0.00007 -0.00007 2.06602 R4 2.06758 -0.00021 0.00000 -0.00010 -0.00010 2.06748 R5 2.92101 -0.00033 0.00000 -0.00235 -0.00235 2.91866 R6 2.06769 -0.00036 0.00000 -0.00005 -0.00005 2.06764 R7 2.06882 0.00042 0.00000 0.00030 0.00030 2.06912 R8 2.89300 -0.00003 0.00000 0.00006 0.00006 2.89306 R9 2.06883 0.00042 0.00000 0.00025 0.00025 2.06908 R10 2.06768 -0.00036 0.00000 -0.00001 -0.00001 2.06768 R11 2.06537 -0.00001 0.00000 -0.00005 -0.00005 2.06532 R12 2.06609 0.00015 0.00000 -0.00013 -0.00013 2.06595 R13 2.06759 -0.00021 0.00000 -0.00011 -0.00011 2.06747 A1 1.94702 -0.00001 0.00000 0.00033 0.00033 1.94735 A2 1.93525 0.00067 0.00000 -0.00090 -0.00090 1.93436 A3 1.94419 -0.00065 0.00000 0.00110 0.00110 1.94529 A4 1.88038 -0.00021 0.00000 0.00003 0.00003 1.88040 A5 1.87738 0.00021 0.00000 -0.00066 -0.00066 1.87672 A6 1.87648 -0.00000 0.00000 0.00008 0.00008 1.87656 A7 1.98193 -0.00003 0.00000 0.00051 0.00034 1.98227 A8 1.91775 -0.00123 0.00000 -0.02568 -0.02566 1.89209 A9 1.88825 0.00130 0.00000 0.02689 0.02693 1.91518 A10 1.91297 0.00103 0.00000 -0.00059 -0.00077 1.91220 A11 1.91123 -0.00107 0.00000 -0.00127 -0.00145 1.90978 A12 1.84668 -0.00001 0.00000 0.00054 0.00074 1.84741 A13 1.98192 -0.00003 0.00000 0.00033 0.00016 1.98207 A14 1.91123 -0.00107 0.00000 -0.00089 -0.00108 1.91016 A15 1.91296 0.00103 0.00000 -0.00065 -0.00084 1.91213 A16 1.88824 0.00130 0.00000 0.02695 0.02698 1.91522 A17 1.91776 -0.00123 0.00000 -0.02589 -0.02586 1.89190 A18 1.84669 -0.00001 0.00000 0.00058 0.00078 1.84747 A19 1.94703 -0.00000 0.00000 -0.00006 -0.00006 1.94696 A20 1.93527 0.00067 0.00000 -0.00074 -0.00074 1.93453 A21 1.94418 -0.00066 0.00000 0.00116 0.00116 1.94535 A22 1.88037 -0.00021 0.00000 0.00015 0.00015 1.88052 A23 1.87738 0.00021 0.00000 -0.00059 -0.00059 1.87679 A24 1.87648 -0.00000 0.00000 0.00006 0.00006 1.87654 D1 3.10042 -0.00040 0.00000 0.01096 0.01096 3.11138 D2 -1.03335 -0.00001 0.00000 -0.00889 -0.00877 -1.04212 D3 0.97497 0.00005 0.00000 -0.00704 -0.00715 0.96781 D4 -1.08686 -0.00022 0.00000 0.01060 0.01060 -1.07626 D5 1.06256 0.00017 0.00000 -0.00924 -0.00913 1.05343 D6 3.07087 0.00023 0.00000 -0.00739 -0.00751 3.06336 D7 1.00223 -0.00021 0.00000 0.01082 0.01082 1.01306 D8 -3.13153 0.00018 0.00000 -0.00902 -0.00891 -3.14044 D9 -1.12322 0.00023 0.00000 -0.00717 -0.00729 -1.13051 D10 -1.75930 -0.00056 0.00000 0.00000 0.00001 -1.75929 D11 0.35329 0.00033 0.00000 0.03416 0.03415 0.38744 D12 2.37185 0.00029 0.00000 0.03399 0.03400 2.40585 D13 2.37185 0.00029 0.00000 0.03355 0.03356 2.40542 D14 -1.79874 0.00117 0.00000 0.06771 0.06770 -1.73104 D15 0.21981 0.00113 0.00000 0.06753 0.06756 0.28737 D16 0.35332 0.00033 0.00000 0.03394 0.03393 0.38725 D17 2.46591 0.00121 0.00000 0.06811 0.06807 2.53398 D18 -1.79873 0.00117 0.00000 0.06793 0.06793 -1.73080 D19 3.10053 -0.00040 0.00000 0.01052 0.01052 3.11105 D20 -1.08675 -0.00022 0.00000 0.01016 0.01016 -1.07658 D21 1.00235 -0.00021 0.00000 0.01051 0.01051 1.01286 D22 0.97509 0.00005 0.00000 -0.00787 -0.00798 0.96711 D23 3.07100 0.00023 0.00000 -0.00823 -0.00834 3.06265 D24 -1.12310 0.00023 0.00000 -0.00787 -0.00799 -1.13109 D25 -1.03324 -0.00001 0.00000 -0.00969 -0.00957 -1.04281 D26 1.06267 0.00017 0.00000 -0.01005 -0.00993 1.05274 D27 -3.13143 0.00018 0.00000 -0.00969 -0.00958 -3.14100 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.057969 0.001800 NO RMS Displacement 0.016998 0.001200 NO Predicted change in Energy=-2.362455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678045 -0.503576 0.784600 2 6 0 0.561309 0.280845 0.345441 3 6 0 1.882122 -0.280949 0.915782 4 6 0 2.412000 0.503614 2.118894 5 1 0 3.329427 0.060648 2.514593 6 1 0 2.633823 1.537649 1.841811 7 1 0 1.681247 0.530268 2.932685 8 1 0 -1.595228 -0.060948 0.387953 9 1 0 -0.628272 -1.537703 0.433340 10 1 0 -0.769518 -0.530014 1.874513 11 1 0 1.742405 -1.331249 1.191792 12 1 0 2.649226 -0.276455 0.135568 13 1 0 0.603318 0.276776 -0.747894 14 1 0 0.456480 1.331095 0.636756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531070 0.000000 3 C 2.573175 1.544490 0.000000 4 C 3.513282 2.572900 1.530943 0.000000 5 H 4.401256 3.523660 2.183478 1.092918 0.000000 6 H 4.031472 2.848507 2.174829 1.093256 1.765795 7 H 3.354006 2.830247 2.183190 1.094060 1.764042 8 H 1.092920 2.183869 3.524056 4.401450 5.365595 9 H 1.093289 2.174844 2.848554 4.031293 4.748655 10 H 1.094064 2.183267 2.830617 3.354126 4.190457 11 H 2.590256 2.170286 1.094912 2.162082 2.491148 12 H 3.397582 2.171181 1.094168 2.144380 2.497213 13 H 2.144616 1.094149 2.171224 3.397242 4.257018 14 H 2.162180 1.094933 2.170023 2.589502 3.659800 6 7 8 9 10 6 H 0.000000 7 H 1.764149 0.000000 8 H 4.749115 4.190523 0.000000 9 H 4.699239 3.982098 1.765750 0.000000 10 H 3.982339 2.872311 1.763997 1.764191 0.000000 11 H 3.073715 2.549450 3.660549 2.497595 2.723571 12 H 2.490477 3.067841 4.257410 3.524402 3.843961 13 H 3.524106 3.843546 2.497561 2.490876 3.067997 14 H 2.497128 2.722622 2.491825 3.073771 2.549282 11 12 13 14 11 H 0.000000 12 H 1.746575 0.000000 13 H 2.765076 2.296151 0.000000 14 H 3.008279 2.764696 1.746540 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9992397 4.0307373 3.8443957 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1038416817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001888 0.002301 0.004306 Rot= 1.000000 -0.000171 -0.000001 0.000417 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504917073 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097361 0.001239805 0.001720696 2 6 -0.000200629 -0.002122187 -0.001711731 3 6 0.001361298 0.002150125 -0.001088463 4 6 -0.001148131 -0.001273633 0.001310510 5 1 -0.000002436 -0.000004885 -0.000009199 6 1 0.000015186 0.000008447 -0.000000618 7 1 -0.000005850 0.000002251 -0.000003997 8 1 0.000035817 0.000033371 -0.000017369 9 1 -0.000015091 0.000004388 0.000001213 10 1 0.000009546 -0.000007913 -0.000001293 11 1 0.000046540 0.000016924 -0.000037682 12 1 0.000068988 0.000016755 -0.000016546 13 1 -0.000045940 -0.000036759 -0.000070244 14 1 -0.000021935 -0.000026689 -0.000075276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150125 RMS 0.000761078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940460 RMS 0.000415817 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.36D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 9.3113D-01 4.9610D-01 Trust test= 9.95D-01 RLast= 1.65D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00285 0.01236 0.03795 0.03982 Eigenvalues --- 0.04078 0.04603 0.04638 0.04675 0.05362 Eigenvalues --- 0.07230 0.07287 0.09971 0.11890 0.12260 Eigenvalues --- 0.12367 0.14155 0.14218 0.15074 0.16326 Eigenvalues --- 0.20924 0.21965 0.27229 0.28986 0.30125 Eigenvalues --- 0.32398 0.33100 0.33263 0.33364 0.33630 Eigenvalues --- 0.33878 0.33939 0.34173 0.34260 0.34913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.91812852D-07 EMin= 2.78412440D-03 Quartic linear search produced a step of 0.02219. Iteration 1 RMS(Cart)= 0.00086275 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89330 -0.00011 0.00001 -0.00026 -0.00025 2.89306 R2 2.06532 -0.00001 -0.00000 -0.00001 -0.00001 2.06531 R3 2.06602 -0.00001 -0.00000 -0.00004 -0.00004 2.06598 R4 2.06748 -0.00000 -0.00000 -0.00000 -0.00000 2.06748 R5 2.91866 0.00001 -0.00005 -0.00001 -0.00006 2.91860 R6 2.06764 0.00007 -0.00000 0.00023 0.00023 2.06787 R7 2.06912 -0.00004 0.00001 -0.00017 -0.00017 2.06896 R8 2.89306 -0.00003 0.00000 -0.00002 -0.00002 2.89305 R9 2.06908 -0.00003 0.00001 -0.00015 -0.00015 2.06893 R10 2.06768 0.00006 -0.00000 0.00023 0.00023 2.06790 R11 2.06532 -0.00000 -0.00000 0.00001 0.00000 2.06532 R12 2.06595 0.00001 -0.00000 0.00002 0.00001 2.06597 R13 2.06747 0.00000 -0.00000 0.00001 0.00001 2.06748 A1 1.94735 -0.00008 0.00001 -0.00050 -0.00050 1.94685 A2 1.93436 0.00003 -0.00002 0.00014 0.00012 1.93448 A3 1.94529 0.00001 0.00002 0.00017 0.00020 1.94549 A4 1.88040 0.00002 0.00000 0.00005 0.00005 1.88045 A5 1.87672 0.00003 -0.00001 0.00012 0.00011 1.87683 A6 1.87656 -0.00001 0.00000 0.00003 0.00003 1.87659 A7 1.98227 -0.00010 0.00001 -0.00041 -0.00040 1.98187 A8 1.89209 0.00077 -0.00057 -0.00023 -0.00080 1.89129 A9 1.91518 -0.00075 0.00060 -0.00006 0.00053 1.91571 A10 1.91220 0.00003 -0.00002 0.00004 0.00002 1.91222 A11 1.90978 0.00009 -0.00003 0.00078 0.00074 1.91052 A12 1.84741 -0.00003 0.00002 -0.00011 -0.00008 1.84733 A13 1.98207 -0.00005 0.00000 -0.00022 -0.00022 1.98185 A14 1.91016 0.00006 -0.00002 0.00047 0.00044 1.91059 A15 1.91213 0.00001 -0.00002 0.00008 0.00006 1.91219 A16 1.91522 -0.00076 0.00060 -0.00009 0.00051 1.91573 A17 1.89190 0.00077 -0.00057 -0.00006 -0.00063 1.89127 A18 1.84747 -0.00002 0.00002 -0.00019 -0.00016 1.84730 A19 1.94696 -0.00002 -0.00000 -0.00008 -0.00008 1.94688 A20 1.93453 0.00001 -0.00002 -0.00001 -0.00003 1.93450 A21 1.94535 -0.00000 0.00003 0.00006 0.00009 1.94543 A22 1.88052 -0.00000 0.00000 -0.00007 -0.00007 1.88045 A23 1.87679 0.00001 -0.00001 0.00005 0.00004 1.87684 A24 1.87654 0.00000 0.00000 0.00004 0.00004 1.87658 D1 3.11138 -0.00035 0.00024 -0.00144 -0.00119 3.11019 D2 -1.04212 0.00018 -0.00019 -0.00182 -0.00201 -1.04413 D3 0.96781 0.00016 -0.00016 -0.00211 -0.00227 0.96554 D4 -1.07626 -0.00036 0.00024 -0.00161 -0.00138 -1.07763 D5 1.05343 0.00017 -0.00020 -0.00200 -0.00220 1.05123 D6 3.06336 0.00016 -0.00017 -0.00229 -0.00245 3.06091 D7 1.01306 -0.00035 0.00024 -0.00137 -0.00113 1.01193 D8 -3.14044 0.00018 -0.00020 -0.00175 -0.00195 3.14080 D9 -1.13051 0.00017 -0.00016 -0.00204 -0.00221 -1.13271 D10 -1.75929 0.00194 0.00000 0.00000 -0.00000 -1.75929 D11 0.38744 0.00096 0.00076 0.00008 0.00084 0.38828 D12 2.40585 0.00097 0.00075 0.00016 0.00092 2.40677 D13 2.40542 0.00099 0.00074 0.00054 0.00129 2.40671 D14 -1.73104 0.00001 0.00150 0.00062 0.00213 -1.72891 D15 0.28737 0.00002 0.00150 0.00071 0.00221 0.28958 D16 0.38725 0.00096 0.00075 0.00021 0.00096 0.38821 D17 2.53398 -0.00002 0.00151 0.00029 0.00180 2.53578 D18 -1.73080 -0.00001 0.00151 0.00038 0.00188 -1.72892 D19 3.11105 -0.00036 0.00023 -0.00099 -0.00076 3.11029 D20 -1.07658 -0.00036 0.00023 -0.00114 -0.00092 -1.07750 D21 1.01286 -0.00036 0.00023 -0.00105 -0.00082 1.01204 D22 0.96711 0.00017 -0.00018 -0.00138 -0.00156 0.96555 D23 3.06265 0.00017 -0.00019 -0.00152 -0.00171 3.06094 D24 -1.13109 0.00017 -0.00018 -0.00144 -0.00162 -1.13270 D25 -1.04281 0.00018 -0.00021 -0.00108 -0.00129 -1.04410 D26 1.05274 0.00018 -0.00022 -0.00122 -0.00144 1.05129 D27 -3.14100 0.00018 -0.00021 -0.00114 -0.00135 3.14083 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-3.478819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677720 -0.503604 0.784896 2 6 0 0.561294 0.280979 0.345522 3 6 0 1.881984 -0.281020 0.915860 4 6 0 2.411673 0.503617 2.118996 5 1 0 3.328614 0.060167 2.515286 6 1 0 2.634411 1.537385 1.841624 7 1 0 1.680523 0.531084 2.932411 8 1 0 -1.594861 -0.060056 0.389191 9 1 0 -0.628611 -1.537353 0.432491 10 1 0 -0.768515 -0.531150 1.874837 11 1 0 1.742816 -1.331500 1.191147 12 1 0 2.649498 -0.275748 0.135884 13 1 0 0.602805 0.275737 -0.747948 14 1 0 0.456383 1.331461 0.635637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530939 0.000000 3 C 2.572699 1.544458 0.000000 4 C 3.512643 2.572680 1.530935 0.000000 5 H 4.400318 3.523449 2.183417 1.092920 0.000000 6 H 4.031441 2.848630 2.174806 1.093263 1.765760 7 H 3.353164 2.829704 2.183249 1.094064 1.764074 8 H 1.092916 2.183395 3.523444 4.400257 5.364265 9 H 1.093269 2.174803 2.848703 4.031523 4.748656 10 H 1.094063 2.183289 2.829726 3.353200 4.188830 11 H 2.590260 2.170521 1.094833 2.162389 2.490951 12 H 3.397574 2.171287 1.094288 2.143993 2.497117 13 H 2.143997 1.094270 2.171298 3.397543 4.257370 14 H 2.162390 1.094845 2.170474 2.590143 3.660461 6 7 8 9 10 6 H 0.000000 7 H 1.764188 0.000000 8 H 4.748486 4.188742 0.000000 9 H 4.699679 3.982478 1.765763 0.000000 10 H 3.982443 2.871340 1.764063 1.764193 0.000000 11 H 3.073851 2.550510 3.660572 2.498320 2.723009 12 H 2.489422 3.067646 4.257378 3.524999 3.843436 13 H 3.524920 3.843400 2.497114 2.489401 3.067667 14 H 2.498122 2.722920 2.490915 3.073853 2.550551 11 12 13 14 11 H 0.000000 12 H 1.746500 0.000000 13 H 2.764584 2.296572 0.000000 14 H 3.009130 2.764530 1.746511 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9963831 4.0317623 3.8453544 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.1093704267 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.09D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000038 -0.000011 0.000150 Rot= 1.000000 -0.000003 0.000001 -0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504917437 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194982 0.001302257 0.001756988 2 6 -0.000166837 -0.002325051 -0.001898839 3 6 0.001511579 0.002335160 -0.001199059 4 6 -0.001147463 -0.001306952 0.001354405 5 1 -0.000002433 -0.000000682 -0.000000584 6 1 0.000000497 0.000001005 -0.000001273 7 1 -0.000000351 0.000001254 0.000000145 8 1 -0.000000023 0.000001059 -0.000000148 9 1 -0.000000266 0.000001512 0.000000845 10 1 0.000000874 0.000000006 0.000001771 11 1 -0.000000748 -0.000000879 0.000002050 12 1 0.000002553 -0.000002321 0.000000130 13 1 -0.000001253 0.000000423 -0.000011588 14 1 -0.000001147 -0.000006792 -0.000004843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335160 RMS 0.000814967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998588 RMS 0.000426976 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 73 out of 101 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= -3.64D-07 DEPred=-3.48D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.51D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00277 0.00280 0.01279 0.03783 0.03989 Eigenvalues --- 0.04079 0.04604 0.04646 0.04672 0.05364 Eigenvalues --- 0.07206 0.07280 0.09951 0.11883 0.12260 Eigenvalues --- 0.12365 0.14147 0.14275 0.15057 0.16330 Eigenvalues --- 0.20854 0.21389 0.27301 0.28956 0.29657 Eigenvalues --- 0.32323 0.33102 0.33274 0.33356 0.33615 Eigenvalues --- 0.33818 0.33922 0.34134 0.34258 0.34913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58481127D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05282 -0.05282 Iteration 1 RMS(Cart)= 0.00014044 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 -0.00001 -0.00001 -0.00000 -0.00002 2.89304 R2 2.06531 0.00000 -0.00000 0.00000 0.00000 2.06531 R3 2.06598 -0.00000 -0.00000 -0.00000 -0.00001 2.06597 R4 2.06748 0.00000 -0.00000 0.00001 0.00001 2.06749 R5 2.91860 -0.00001 -0.00000 -0.00001 -0.00002 2.91859 R6 2.06787 0.00001 0.00001 0.00002 0.00003 2.06790 R7 2.06896 -0.00001 -0.00001 -0.00002 -0.00003 2.06893 R8 2.89305 -0.00000 -0.00000 -0.00000 -0.00000 2.89304 R9 2.06893 0.00000 -0.00001 0.00001 0.00000 2.06893 R10 2.06790 0.00000 0.00001 -0.00001 0.00001 2.06791 R11 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R12 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R13 2.06748 0.00000 0.00000 0.00000 0.00000 2.06748 A1 1.94685 -0.00000 -0.00003 0.00004 0.00001 1.94686 A2 1.93448 0.00000 0.00001 -0.00001 0.00000 1.93448 A3 1.94549 -0.00000 0.00001 -0.00003 -0.00002 1.94547 A4 1.88045 0.00000 0.00000 0.00001 0.00001 1.88046 A5 1.87683 0.00000 0.00001 -0.00001 0.00000 1.87683 A6 1.87659 0.00000 0.00000 -0.00001 -0.00000 1.87658 A7 1.98187 -0.00001 -0.00002 -0.00007 -0.00009 1.98178 A8 1.89129 0.00080 -0.00004 0.00004 -0.00000 1.89129 A9 1.91571 -0.00079 0.00003 -0.00001 0.00002 1.91573 A10 1.91222 -0.00002 0.00000 0.00004 0.00004 1.91226 A11 1.91052 0.00003 0.00004 0.00000 0.00004 1.91056 A12 1.84733 -0.00001 -0.00000 -0.00000 -0.00001 1.84732 A13 1.98185 -0.00001 -0.00001 -0.00006 -0.00007 1.98178 A14 1.91059 0.00003 0.00002 -0.00003 -0.00001 1.91059 A15 1.91219 -0.00002 0.00000 0.00006 0.00007 1.91225 A16 1.91573 -0.00079 0.00003 -0.00004 -0.00001 1.91572 A17 1.89127 0.00080 -0.00003 0.00006 0.00002 1.89129 A18 1.84730 -0.00001 -0.00001 0.00001 0.00000 1.84731 A19 1.94688 -0.00000 -0.00000 0.00001 0.00000 1.94689 A20 1.93450 -0.00000 -0.00000 -0.00000 -0.00000 1.93449 A21 1.94543 0.00000 0.00000 -0.00001 -0.00000 1.94543 A22 1.88045 0.00000 -0.00000 0.00001 0.00001 1.88046 A23 1.87684 0.00000 0.00000 -0.00000 0.00000 1.87684 A24 1.87658 -0.00000 0.00000 -0.00000 -0.00000 1.87658 D1 3.11019 -0.00037 -0.00006 -0.00006 -0.00013 3.11006 D2 -1.04413 0.00018 -0.00011 -0.00003 -0.00013 -1.04427 D3 0.96554 0.00019 -0.00012 -0.00001 -0.00013 0.96541 D4 -1.07763 -0.00037 -0.00007 -0.00004 -0.00011 -1.07774 D5 1.05123 0.00018 -0.00012 0.00000 -0.00012 1.05111 D6 3.06091 0.00019 -0.00013 0.00002 -0.00011 3.06079 D7 1.01193 -0.00037 -0.00006 -0.00006 -0.00012 1.01181 D8 3.14080 0.00018 -0.00010 -0.00003 -0.00013 3.14066 D9 -1.13271 0.00019 -0.00012 -0.00001 -0.00013 -1.13284 D10 -1.75929 0.00200 -0.00000 0.00000 -0.00000 -1.75929 D11 0.38828 0.00098 0.00004 -0.00011 -0.00007 0.38821 D12 2.40677 0.00098 0.00005 -0.00008 -0.00003 2.40674 D13 2.40671 0.00099 0.00007 -0.00003 0.00003 2.40674 D14 -1.72891 -0.00003 0.00011 -0.00015 -0.00003 -1.72895 D15 0.28958 -0.00003 0.00012 -0.00011 0.00001 0.28958 D16 0.38821 0.00099 0.00005 -0.00005 -0.00000 0.38821 D17 2.53578 -0.00003 0.00010 -0.00017 -0.00007 2.53570 D18 -1.72892 -0.00003 0.00010 -0.00013 -0.00003 -1.72895 D19 3.11029 -0.00037 -0.00004 -0.00018 -0.00022 3.11007 D20 -1.07750 -0.00037 -0.00005 -0.00016 -0.00021 -1.07771 D21 1.01204 -0.00037 -0.00004 -0.00018 -0.00022 1.01182 D22 0.96555 0.00019 -0.00008 -0.00007 -0.00015 0.96540 D23 3.06094 0.00019 -0.00009 -0.00005 -0.00014 3.06080 D24 -1.13270 0.00019 -0.00009 -0.00007 -0.00015 -1.13285 D25 -1.04410 0.00018 -0.00007 -0.00010 -0.00017 -1.04426 D26 1.05129 0.00018 -0.00008 -0.00008 -0.00016 1.05114 D27 3.14083 0.00018 -0.00007 -0.00009 -0.00017 3.14067 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.554940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5445 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0948 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0948 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5465 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8375 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.4681 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.742 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5342 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5204 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5528 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3628 -DE/DX = 0.0008 ! ! A9 A(1,2,14) 109.7623 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 109.5621 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4645 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8441 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5517 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4689 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.5602 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.7633 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 108.3617 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.8427 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5483 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8384 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.4651 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7419 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5348 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5203 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.2006 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -59.8245 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.3216 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.7438 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 60.231 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.3772 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 57.9795 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.9543 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.8995 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -100.7998 -DE/DX = 0.002 ! ! D11 D(1,2,3,11) 22.2466 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) 137.8977 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) 137.8941 -DE/DX = 0.001 ! ! D14 D(13,2,3,11) -99.0595 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 16.5916 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 22.2428 -DE/DX = 0.001 ! ! D17 D(14,2,3,11) 145.2893 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -99.0597 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.2067 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.7362 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 57.9856 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.322 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.3791 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.8991 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.8225 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.2347 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.9565 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933447 RMS(Int)= 0.00636886 Iteration 2 RMS(Cart)= 0.00005401 RMS(Int)= 0.00636877 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00636877 Iteration 1 RMS(Cart)= 0.00615135 RMS(Int)= 0.00418816 Iteration 2 RMS(Cart)= 0.00405118 RMS(Int)= 0.00463551 Iteration 3 RMS(Cart)= 0.00266667 RMS(Int)= 0.00532817 Iteration 4 RMS(Cart)= 0.00175474 RMS(Int)= 0.00589832 Iteration 5 RMS(Cart)= 0.00115443 RMS(Int)= 0.00630912 Iteration 6 RMS(Cart)= 0.00075938 RMS(Int)= 0.00659176 Iteration 7 RMS(Cart)= 0.00049947 RMS(Int)= 0.00678231 Iteration 8 RMS(Cart)= 0.00032850 RMS(Int)= 0.00690948 Iteration 9 RMS(Cart)= 0.00021605 RMS(Int)= 0.00699386 Iteration 10 RMS(Cart)= 0.00014209 RMS(Int)= 0.00704966 Iteration 11 RMS(Cart)= 0.00009344 RMS(Int)= 0.00708650 Iteration 12 RMS(Cart)= 0.00006145 RMS(Int)= 0.00711077 Iteration 13 RMS(Cart)= 0.00004041 RMS(Int)= 0.00712676 Iteration 14 RMS(Cart)= 0.00002658 RMS(Int)= 0.00713729 Iteration 15 RMS(Cart)= 0.00001748 RMS(Int)= 0.00714421 Iteration 16 RMS(Cart)= 0.00001149 RMS(Int)= 0.00714877 Iteration 17 RMS(Cart)= 0.00000756 RMS(Int)= 0.00715177 Iteration 18 RMS(Cart)= 0.00000497 RMS(Int)= 0.00715374 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.00715504 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00715589 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00715645 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667934 -0.493392 0.800716 2 6 0 0.567888 0.273948 0.323390 3 6 0 1.893568 -0.273950 0.895864 4 6 0 2.393460 0.493393 2.122732 5 1 0 3.308449 0.052655 2.526490 6 1 0 2.609135 1.534711 1.868904 7 1 0 1.648113 0.497179 2.923672 8 1 0 -1.589193 -0.052627 0.411511 9 1 0 -0.631051 -1.534701 0.469652 10 1 0 -0.739938 -0.497211 1.892441 11 1 0 1.764548 -1.324468 1.175930 12 1 0 2.660367 -0.264909 0.115215 13 1 0 0.610374 0.264910 -0.770036 14 1 0 0.452509 1.324462 0.609353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530982 0.000000 3 C 2.572645 1.544457 0.000000 4 C 3.477585 2.572645 1.530983 0.000000 5 H 4.368991 3.523250 2.183460 1.092920 0.000000 6 H 3.999176 2.853915 2.174879 1.093293 1.765771 7 H 3.294275 2.824568 2.183321 1.094103 1.764105 8 H 1.092920 2.183441 3.523239 4.368975 5.335833 9 H 1.093293 2.174870 2.853919 3.999188 4.719104 10 H 1.094104 2.183350 2.824600 3.294315 4.134466 11 H 2.597776 2.171118 1.094838 2.143964 2.470650 12 H 3.405833 2.170754 1.094292 2.162495 2.516964 13 H 2.162488 1.094288 2.170756 3.405834 4.265178 14 H 2.143970 1.094837 2.171098 2.597746 3.667329 6 7 8 9 10 6 H 0.000000 7 H 1.764248 0.000000 8 H 4.719068 4.134416 0.000000 9 H 4.677393 3.917313 1.765775 0.000000 10 H 3.917340 2.784787 1.764098 1.764248 0.000000 11 H 3.060792 2.527163 3.667356 2.506377 2.733166 12 H 2.513301 3.081049 4.265163 3.545621 3.843771 13 H 3.545624 3.843739 2.516938 2.513277 3.081064 14 H 2.506335 2.733119 2.470640 3.060790 2.527200 11 12 13 14 11 H 0.000000 12 H 1.746503 0.000000 13 H 2.764964 2.294962 0.000000 14 H 3.009866 2.764943 1.746507 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6301040 4.0963761 3.8679085 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2183066595 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.90D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002706 0.001204 -0.006268 Rot= 1.000000 -0.000094 -0.000001 0.000209 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505071052 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105644 -0.000453615 -0.000529389 2 6 -0.000278610 -0.000186566 0.001095071 3 6 -0.000605177 0.000189231 0.000952057 4 6 0.000312965 0.000453593 -0.000438848 5 1 -0.000019801 -0.000002667 -0.000003374 6 1 0.000128050 0.000213749 0.000323421 7 1 -0.000065964 -0.000212472 -0.000366548 8 1 0.000016179 0.000002450 0.000011336 9 1 -0.000323768 -0.000213599 0.000128932 10 1 0.000310707 0.000212807 -0.000202030 11 1 -0.000600298 -0.000855202 -0.001819503 12 1 0.000847070 0.001199480 0.001351294 13 1 -0.001563838 -0.001199927 0.000307792 14 1 0.001736841 0.000852738 -0.000810213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819503 RMS 0.000708445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206599 RMS 0.000557228 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00280 0.01278 0.03772 0.03991 Eigenvalues --- 0.04076 0.04604 0.04646 0.04671 0.05368 Eigenvalues --- 0.07209 0.07279 0.09950 0.11883 0.12260 Eigenvalues --- 0.12366 0.14142 0.14266 0.15059 0.16330 Eigenvalues --- 0.20876 0.21380 0.27299 0.28958 0.29666 Eigenvalues --- 0.32322 0.33103 0.33272 0.33356 0.33614 Eigenvalues --- 0.33815 0.33921 0.34133 0.34257 0.34913 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42085086D-04 EMin= 2.76735358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01585715 RMS(Int)= 0.00025445 Iteration 2 RMS(Cart)= 0.00025582 RMS(Int)= 0.00007631 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007631 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89314 -0.00005 0.00000 -0.00007 -0.00007 2.89306 R2 2.06532 -0.00002 0.00000 -0.00003 -0.00003 2.06529 R3 2.06602 0.00015 0.00000 -0.00013 -0.00013 2.06589 R4 2.06756 -0.00022 0.00000 -0.00006 -0.00006 2.06749 R5 2.91860 -0.00035 0.00000 -0.00255 -0.00255 2.91605 R6 2.06791 -0.00036 0.00000 0.00047 0.00047 2.06837 R7 2.06894 0.00042 0.00000 -0.00005 -0.00005 2.06889 R8 2.89314 -0.00005 0.00000 -0.00009 -0.00009 2.89305 R9 2.06894 0.00043 0.00000 0.00030 0.00030 2.06924 R10 2.06791 -0.00036 0.00000 0.00007 0.00007 2.06798 R11 2.06532 -0.00002 0.00000 -0.00014 -0.00014 2.06518 R12 2.06602 0.00015 0.00000 -0.00003 -0.00003 2.06600 R13 2.06755 -0.00022 0.00000 -0.00014 -0.00014 2.06741 A1 1.94686 -0.00001 0.00000 0.00032 0.00032 1.94718 A2 1.93450 0.00067 0.00000 -0.00067 -0.00067 1.93383 A3 1.94547 -0.00064 0.00000 0.00081 0.00081 1.94629 A4 1.88044 -0.00021 0.00000 0.00009 0.00009 1.88053 A5 1.87682 0.00021 0.00000 -0.00063 -0.00063 1.87620 A6 1.87659 -0.00001 0.00000 0.00005 0.00005 1.87664 A7 1.98176 -0.00002 0.00000 -0.00098 -0.00113 1.98063 A8 1.91637 -0.00113 0.00000 -0.02495 -0.02494 1.89143 A9 1.89064 0.00121 0.00000 0.02647 0.02651 1.91715 A10 1.91146 0.00102 0.00000 0.00030 0.00011 1.91157 A11 1.91137 -0.00107 0.00000 -0.00098 -0.00113 1.91024 A12 1.84731 -0.00000 0.00000 0.00055 0.00074 1.84805 A13 1.98176 -0.00002 0.00000 -0.00089 -0.00103 1.98073 A14 1.91140 -0.00107 0.00000 -0.00143 -0.00158 1.90982 A15 1.91146 0.00102 0.00000 0.00063 0.00045 1.91190 A16 1.89063 0.00121 0.00000 0.02613 0.02617 1.91679 A17 1.91637 -0.00113 0.00000 -0.02480 -0.02478 1.89159 A18 1.84730 -0.00000 0.00000 0.00076 0.00095 1.84825 A19 1.94688 -0.00001 0.00000 -0.00008 -0.00008 1.94680 A20 1.93451 0.00066 0.00000 -0.00062 -0.00062 1.93389 A21 1.94543 -0.00065 0.00000 0.00104 0.00104 1.94647 A22 1.88043 -0.00021 0.00000 0.00014 0.00014 1.88057 A23 1.87684 0.00021 0.00000 -0.00056 -0.00056 1.87628 A24 1.87659 -0.00001 0.00000 0.00007 0.00007 1.87666 D1 3.09844 -0.00044 0.00000 0.00918 0.00917 3.10762 D2 -1.03845 0.00002 0.00000 -0.00992 -0.00980 -1.04825 D3 0.97120 0.00007 0.00000 -0.00797 -0.00807 0.96313 D4 -1.08938 -0.00026 0.00000 0.00905 0.00904 -1.08034 D5 1.05691 0.00019 0.00000 -0.01004 -0.00993 1.04698 D6 3.06656 0.00025 0.00000 -0.00809 -0.00819 3.05836 D7 1.00019 -0.00025 0.00000 0.00921 0.00920 1.00939 D8 -3.13670 0.00020 0.00000 -0.00989 -0.00978 3.13671 D9 -1.12705 0.00026 0.00000 -0.00794 -0.00804 -1.13509 D10 -1.69646 -0.00033 0.00000 0.00000 0.00000 -1.69646 D11 0.41921 0.00043 0.00000 0.03193 0.03191 0.45112 D12 2.43774 0.00040 0.00000 0.03239 0.03241 2.47015 D13 2.43774 0.00040 0.00000 0.03291 0.03293 2.47067 D14 -1.72978 0.00116 0.00000 0.06484 0.06484 -1.66494 D15 0.28875 0.00112 0.00000 0.06531 0.06534 0.35409 D16 0.41921 0.00043 0.00000 0.03263 0.03262 0.45183 D17 2.53488 0.00119 0.00000 0.06456 0.06453 2.59941 D18 -1.72978 0.00116 0.00000 0.06503 0.06503 -1.66475 D19 3.09846 -0.00044 0.00000 0.00758 0.00757 3.10602 D20 -1.08935 -0.00026 0.00000 0.00727 0.00727 -1.08209 D21 1.00021 -0.00025 0.00000 0.00763 0.00762 1.00783 D22 0.97119 0.00007 0.00000 -0.00881 -0.00891 0.96228 D23 3.06656 0.00025 0.00000 -0.00911 -0.00921 3.05736 D24 -1.12707 0.00026 0.00000 -0.00875 -0.00885 -1.13591 D25 -1.03844 0.00002 0.00000 -0.01090 -0.01080 -1.04924 D26 1.05693 0.00019 0.00000 -0.01121 -0.01110 1.04584 D27 -3.13669 0.00020 0.00000 -0.01085 -0.01074 3.13575 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.056018 0.001800 NO RMS Displacement 0.015854 0.001200 NO Predicted change in Energy=-2.266598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668909 -0.490221 0.804586 2 6 0 0.567636 0.275877 0.327263 3 6 0 1.890907 -0.275405 0.898419 4 6 0 2.391408 0.490074 2.126142 5 1 0 3.309531 0.051964 2.525425 6 1 0 2.601854 1.532936 1.874326 7 1 0 1.649415 0.488579 2.930094 8 1 0 -1.589451 -0.053414 0.409321 9 1 0 -0.628740 -1.533277 0.479692 10 1 0 -0.745845 -0.487856 1.895946 11 1 0 1.767237 -1.334784 1.146287 12 1 0 2.666721 -0.236505 0.127603 13 1 0 0.596777 0.236913 -0.766191 14 1 0 0.471754 1.335117 0.586921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530943 0.000000 3 C 2.570526 1.543107 0.000000 4 C 3.474626 2.570601 1.530935 0.000000 5 H 4.368436 3.521370 2.183303 1.092848 0.000000 6 H 3.991916 2.848095 2.174382 1.093279 1.765790 7 H 3.294003 2.826698 2.183963 1.094028 1.763626 8 H 1.092902 2.183619 3.521561 4.369221 5.337512 9 H 1.093223 2.174302 2.847138 3.990744 4.712536 10 H 1.094071 2.183870 2.827129 3.294191 4.139291 11 H 2.600933 2.168888 1.094996 2.163287 2.490735 12 H 3.413078 2.169921 1.094329 2.144264 2.499194 13 H 2.144301 1.094536 2.169832 3.413265 4.269424 14 H 2.163412 1.094808 2.169057 2.601609 3.668413 6 7 8 9 10 6 H 0.000000 7 H 1.764219 0.000000 8 H 4.714847 4.139844 0.000000 9 H 4.667269 3.909266 1.765762 0.000000 10 H 3.910391 2.785706 1.763651 1.764198 0.000000 11 H 3.074157 2.553527 3.667749 2.494886 2.755877 12 H 2.487201 3.068324 4.269413 3.558882 3.851729 13 H 3.559823 3.851481 2.499142 2.487507 3.068371 14 H 2.496771 2.755716 2.491612 3.074130 2.553297 11 12 13 14 11 H 0.000000 12 H 1.747284 0.000000 13 H 2.738207 2.303836 0.000000 14 H 3.019857 2.738403 1.747168 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6292679 4.1008168 3.8716153 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2473043455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001709 0.002364 0.003867 Rot= 1.000000 -0.000204 -0.000015 0.000371 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505299583 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243372 0.001450673 0.001827887 2 6 -0.000185621 -0.002631817 -0.002057249 3 6 0.001443526 0.002508264 -0.001079387 4 6 -0.001124909 -0.001399583 0.001370844 5 1 0.000033191 0.000003293 0.000007022 6 1 0.000005707 -0.000009211 0.000016782 7 1 0.000002846 -0.000012732 -0.000018030 8 1 0.000020660 0.000008221 -0.000016603 9 1 -0.000015287 -0.000020196 -0.000007514 10 1 -0.000000746 -0.000000765 -0.000032738 11 1 0.000052109 0.000011388 -0.000072264 12 1 0.000016188 0.000060397 -0.000009248 13 1 -0.000015522 -0.000051822 0.000093000 14 1 0.000011229 0.000083889 -0.000022503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631817 RMS 0.000864342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072699 RMS 0.000444738 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-04 DEPred=-2.27D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 9.3113D-01 4.7649D-01 Trust test= 1.01D+00 RLast= 1.59D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00280 0.01254 0.03784 0.03989 Eigenvalues --- 0.04080 0.04603 0.04645 0.04672 0.05363 Eigenvalues --- 0.07207 0.07276 0.10075 0.11883 0.12259 Eigenvalues --- 0.12365 0.14148 0.14268 0.15064 0.16328 Eigenvalues --- 0.20844 0.21360 0.27306 0.28956 0.29655 Eigenvalues --- 0.32314 0.33101 0.33271 0.33356 0.33612 Eigenvalues --- 0.33822 0.33924 0.34135 0.34258 0.34914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.54872571D-07 EMin= 2.76984137D-03 Quartic linear search produced a step of 0.03370. Iteration 1 RMS(Cart)= 0.00170971 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 0.00003 -0.00000 0.00011 0.00010 2.89317 R2 2.06529 -0.00001 -0.00000 -0.00002 -0.00002 2.06526 R3 2.06589 0.00002 -0.00000 0.00007 0.00006 2.06595 R4 2.06749 -0.00003 -0.00000 -0.00009 -0.00010 2.06740 R5 2.91605 0.00003 -0.00009 0.00001 -0.00008 2.91597 R6 2.06837 -0.00009 0.00002 -0.00022 -0.00021 2.06817 R7 2.06889 0.00007 -0.00000 0.00020 0.00020 2.06909 R8 2.89305 0.00004 -0.00000 0.00009 0.00008 2.89313 R9 2.06924 -0.00003 0.00001 -0.00012 -0.00011 2.06913 R10 2.06798 0.00002 0.00000 0.00011 0.00011 2.06809 R11 2.06518 0.00003 -0.00000 0.00008 0.00008 2.06526 R12 2.06600 -0.00001 -0.00000 -0.00005 -0.00005 2.06595 R13 2.06741 -0.00002 -0.00000 -0.00004 -0.00004 2.06737 A1 1.94718 -0.00004 0.00001 -0.00046 -0.00045 1.94672 A2 1.93383 0.00002 -0.00002 0.00008 0.00006 1.93389 A3 1.94629 0.00001 0.00003 0.00031 0.00034 1.94663 A4 1.88053 0.00000 0.00000 -0.00011 -0.00010 1.88042 A5 1.87620 0.00001 -0.00002 0.00012 0.00010 1.87629 A6 1.87664 -0.00001 0.00000 0.00007 0.00007 1.87671 A7 1.98063 0.00017 -0.00004 0.00103 0.00098 1.98162 A8 1.89143 0.00077 -0.00084 -0.00013 -0.00097 1.89046 A9 1.91715 -0.00088 0.00089 -0.00039 0.00050 1.91765 A10 1.91157 -0.00008 0.00000 -0.00077 -0.00077 1.91080 A11 1.91024 -0.00001 -0.00004 0.00025 0.00021 1.91045 A12 1.84805 0.00002 0.00002 -0.00007 -0.00004 1.84800 A13 1.98073 0.00015 -0.00003 0.00082 0.00078 1.98150 A14 1.90982 0.00001 -0.00005 0.00070 0.00064 1.91046 A15 1.91190 -0.00009 0.00002 -0.00110 -0.00109 1.91081 A16 1.91679 -0.00086 0.00088 0.00001 0.00090 1.91769 A17 1.89159 0.00078 -0.00083 -0.00028 -0.00111 1.89048 A18 1.84825 0.00001 0.00003 -0.00024 -0.00020 1.84804 A19 1.94680 0.00001 -0.00000 -0.00009 -0.00009 1.94671 A20 1.93389 0.00002 -0.00002 -0.00003 -0.00005 1.93384 A21 1.94647 -0.00003 0.00004 0.00010 0.00014 1.94661 A22 1.88057 -0.00002 0.00000 -0.00010 -0.00010 1.88047 A23 1.87628 0.00001 -0.00002 0.00006 0.00004 1.87631 A24 1.87666 0.00000 0.00000 0.00006 0.00007 1.87672 D1 3.10762 -0.00037 0.00031 0.00074 0.00104 3.10866 D2 -1.04825 0.00020 -0.00033 0.00034 0.00002 -1.04824 D3 0.96313 0.00018 -0.00027 -0.00003 -0.00031 0.96283 D4 -1.08034 -0.00038 0.00030 0.00034 0.00065 -1.07969 D5 1.04698 0.00019 -0.00033 -0.00005 -0.00038 1.04660 D6 3.05836 0.00017 -0.00028 -0.00042 -0.00070 3.05766 D7 1.00939 -0.00037 0.00031 0.00069 0.00100 1.01039 D8 3.13671 0.00020 -0.00033 0.00030 -0.00003 3.13668 D9 -1.13509 0.00019 -0.00027 -0.00008 -0.00035 -1.13544 D10 -1.69646 0.00207 0.00000 0.00000 -0.00000 -1.69646 D11 0.45112 0.00107 0.00108 0.00112 0.00219 0.45331 D12 2.47015 0.00104 0.00109 0.00060 0.00170 2.47184 D13 2.47067 0.00102 0.00111 0.00003 0.00114 2.47180 D14 -1.66494 0.00002 0.00218 0.00114 0.00333 -1.66161 D15 0.35409 -0.00002 0.00220 0.00063 0.00283 0.35692 D16 0.45183 0.00105 0.00110 0.00040 0.00150 0.45333 D17 2.59941 0.00004 0.00217 0.00152 0.00369 2.60310 D18 -1.66475 0.00001 0.00219 0.00101 0.00320 -1.66155 D19 3.10602 -0.00035 0.00025 0.00218 0.00244 3.10846 D20 -1.08209 -0.00035 0.00024 0.00197 0.00222 -1.07987 D21 1.00783 -0.00035 0.00026 0.00210 0.00236 1.01018 D22 0.96228 0.00017 -0.00030 0.00068 0.00038 0.96266 D23 3.05736 0.00017 -0.00031 0.00047 0.00016 3.05752 D24 -1.13591 0.00017 -0.00030 0.00060 0.00030 -1.13562 D25 -1.04924 0.00019 -0.00036 0.00111 0.00075 -1.04848 D26 1.04584 0.00019 -0.00037 0.00091 0.00054 1.04637 D27 3.13575 0.00019 -0.00036 0.00103 0.00067 3.13642 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004733 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-7.201341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669853 -0.489900 0.804436 2 6 0 0.567481 0.275393 0.327691 3 6 0 1.890804 -0.275412 0.899074 4 6 0 2.392062 0.489893 2.126651 5 1 0 3.311618 0.052915 2.523983 6 1 0 2.600514 1.533233 1.875274 7 1 0 1.651484 0.486610 2.931872 8 1 0 -1.589548 -0.052967 0.407377 9 1 0 -0.629808 -1.533269 0.480425 10 1 0 -0.748350 -0.486542 1.895632 11 1 0 1.768675 -1.335264 1.145424 12 1 0 2.666334 -0.234545 0.127993 13 1 0 0.596985 0.234652 -0.765578 14 1 0 0.471896 1.335203 0.585581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530997 0.000000 3 C 2.571367 1.543065 0.000000 4 C 3.476143 2.571257 1.530979 0.000000 5 H 4.370766 3.521858 2.183309 1.092889 0.000000 6 H 3.991874 2.847876 2.174362 1.093252 1.765739 7 H 3.296688 2.828680 2.184083 1.094005 1.763664 8 H 1.092889 2.183333 3.521946 4.370792 5.339725 9 H 1.093255 2.174417 2.847974 3.991860 4.714546 10 H 1.094020 2.184123 2.828929 3.296814 4.143571 11 H 2.603331 2.169279 1.094939 2.163936 2.491614 12 H 3.413638 2.169124 1.094387 2.143518 2.497958 13 H 2.143548 1.094426 2.169148 3.413567 4.268896 14 H 2.163905 1.094915 2.169253 2.603168 3.669562 6 7 8 9 10 6 H 0.000000 7 H 1.764221 0.000000 8 H 4.714591 4.143489 0.000000 9 H 4.667335 3.910728 1.765711 0.000000 10 H 3.910856 2.789269 1.763662 1.764228 0.000000 11 H 3.074559 2.554282 3.669695 2.496827 2.760173 12 H 2.486436 3.067853 4.268906 3.560259 3.853326 13 H 3.560133 3.853127 2.497894 2.486582 3.067912 14 H 2.496706 2.759822 2.491650 3.074563 2.554209 11 12 13 14 11 H 0.000000 12 H 1.747152 0.000000 13 H 2.736681 2.302351 0.000000 14 H 3.021002 2.736614 1.747138 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6379678 4.0979989 3.8690482 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2333491565 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000100 0.000030 0.000350 Rot= 1.000000 0.000020 0.000013 0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505300360 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193494 0.001469871 0.001859132 2 6 -0.000222152 -0.002651824 -0.002052330 3 6 0.001602934 0.002642116 -0.001224584 4 6 -0.001204771 -0.001475299 0.001415216 5 1 0.000002022 0.000001512 -0.000000949 6 1 0.000000660 0.000001169 0.000004404 7 1 -0.000001962 -0.000000618 0.000003425 8 1 0.000003727 0.000004384 -0.000002845 9 1 0.000001689 0.000000584 0.000002225 10 1 -0.000003184 -0.000000596 -0.000002341 11 1 0.000004248 0.000008364 -0.000002333 12 1 0.000007662 -0.000000636 -0.000010747 13 1 0.000001735 -0.000001892 0.000009278 14 1 0.000000886 0.000002865 0.000002446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651824 RMS 0.000894813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157876 RMS 0.000461088 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 74 out of 101 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= -7.77D-07 DEPred=-7.20D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.12D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00274 0.00279 0.01269 0.03784 0.03960 Eigenvalues --- 0.04080 0.04602 0.04637 0.04674 0.05359 Eigenvalues --- 0.07207 0.07280 0.10019 0.11871 0.12261 Eigenvalues --- 0.12360 0.13930 0.14186 0.15079 0.16321 Eigenvalues --- 0.20639 0.20925 0.27294 0.28967 0.29467 Eigenvalues --- 0.32372 0.33059 0.33261 0.33356 0.33602 Eigenvalues --- 0.33710 0.33897 0.34145 0.34258 0.34919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.04115431D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08703 -0.08703 Iteration 1 RMS(Cart)= 0.00033057 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89317 -0.00000 0.00001 -0.00003 -0.00002 2.89315 R2 2.06526 -0.00000 -0.00000 0.00000 -0.00000 2.06526 R3 2.06595 -0.00000 0.00001 -0.00001 -0.00000 2.06595 R4 2.06740 -0.00000 -0.00001 -0.00000 -0.00001 2.06739 R5 2.91597 0.00000 -0.00001 -0.00002 -0.00002 2.91595 R6 2.06817 -0.00001 -0.00002 -0.00001 -0.00003 2.06814 R7 2.06909 0.00000 0.00002 -0.00000 0.00002 2.06911 R8 2.89313 0.00001 0.00001 0.00001 0.00002 2.89315 R9 2.06913 -0.00001 -0.00001 -0.00001 -0.00002 2.06911 R10 2.06809 0.00001 0.00001 0.00003 0.00004 2.06814 R11 2.06526 0.00000 0.00001 -0.00001 0.00000 2.06526 R12 2.06595 0.00000 -0.00000 0.00001 0.00000 2.06595 R13 2.06737 0.00000 -0.00000 0.00002 0.00001 2.06738 A1 1.94672 -0.00001 -0.00004 -0.00005 -0.00009 1.94663 A2 1.93389 0.00000 0.00001 -0.00000 0.00000 1.93389 A3 1.94663 0.00001 0.00003 0.00003 0.00006 1.94669 A4 1.88042 0.00000 -0.00001 0.00003 0.00002 1.88044 A5 1.87629 0.00000 0.00001 -0.00000 0.00001 1.87630 A6 1.87671 -0.00000 0.00001 -0.00001 -0.00000 1.87671 A7 1.98162 0.00003 0.00009 0.00005 0.00014 1.98175 A8 1.89046 0.00086 -0.00008 0.00004 -0.00005 1.89041 A9 1.91765 -0.00087 0.00004 -0.00005 -0.00000 1.91765 A10 1.91080 -0.00003 -0.00007 -0.00002 -0.00009 1.91072 A11 1.91045 0.00003 0.00002 -0.00004 -0.00002 1.91043 A12 1.84800 -0.00000 -0.00000 0.00001 0.00000 1.84801 A13 1.98150 0.00004 0.00007 0.00016 0.00023 1.98173 A14 1.91046 0.00002 0.00006 -0.00004 0.00002 1.91048 A15 1.91081 -0.00004 -0.00010 -0.00002 -0.00011 1.91070 A16 1.91769 -0.00087 0.00008 -0.00012 -0.00004 1.91765 A17 1.89048 0.00085 -0.00010 0.00004 -0.00006 1.89042 A18 1.84804 -0.00000 -0.00002 -0.00004 -0.00006 1.84799 A19 1.94671 -0.00000 -0.00001 -0.00004 -0.00005 1.94667 A20 1.93384 0.00001 -0.00000 0.00006 0.00005 1.93389 A21 1.94661 -0.00000 0.00001 0.00001 0.00002 1.94663 A22 1.88047 -0.00000 -0.00001 -0.00001 -0.00002 1.88045 A23 1.87631 0.00000 0.00000 -0.00000 0.00000 1.87632 A24 1.87672 -0.00000 0.00001 -0.00002 -0.00001 1.87671 D1 3.10866 -0.00040 0.00009 0.00032 0.00041 3.10907 D2 -1.04824 0.00020 0.00000 0.00036 0.00036 -1.04788 D3 0.96283 0.00020 -0.00003 0.00036 0.00033 0.96316 D4 -1.07969 -0.00040 0.00006 0.00032 0.00038 -1.07931 D5 1.04660 0.00019 -0.00003 0.00036 0.00033 1.04693 D6 3.05766 0.00020 -0.00006 0.00036 0.00030 3.05797 D7 1.01039 -0.00040 0.00009 0.00033 0.00042 1.01081 D8 3.13668 0.00020 -0.00000 0.00037 0.00037 3.13705 D9 -1.13544 0.00020 -0.00003 0.00038 0.00035 -1.13510 D10 -1.69646 0.00216 -0.00000 0.00000 0.00000 -1.69646 D11 0.45331 0.00107 0.00019 -0.00007 0.00012 0.45343 D12 2.47184 0.00106 0.00015 -0.00015 -0.00000 2.47184 D13 2.47180 0.00106 0.00010 -0.00007 0.00003 2.47183 D14 -1.66161 -0.00003 0.00029 -0.00014 0.00015 -1.66146 D15 0.35692 -0.00004 0.00025 -0.00022 0.00003 0.35695 D16 0.45333 0.00107 0.00013 -0.00005 0.00008 0.45341 D17 2.60310 -0.00002 0.00032 -0.00012 0.00020 2.60330 D18 -1.66155 -0.00003 0.00028 -0.00020 0.00008 -1.66147 D19 3.10846 -0.00040 0.00021 0.00022 0.00043 3.10889 D20 -1.07987 -0.00040 0.00019 0.00022 0.00041 -1.07945 D21 1.01018 -0.00040 0.00021 0.00024 0.00045 1.01063 D22 0.96266 0.00020 0.00003 0.00024 0.00028 0.96294 D23 3.05752 0.00020 0.00001 0.00025 0.00026 3.05778 D24 -1.13562 0.00020 0.00003 0.00027 0.00029 -1.13532 D25 -1.04848 0.00020 0.00007 0.00033 0.00040 -1.04808 D26 1.04637 0.00020 0.00005 0.00034 0.00038 1.04675 D27 3.13642 0.00020 0.00006 0.00036 0.00041 3.13684 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.779979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0944 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.539 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8035 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.5335 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7402 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5036 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5276 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5382 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3152 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 109.8732 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 109.4809 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4608 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8828 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5318 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4614 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.4813 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.8756 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.3165 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.8852 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5384 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8007 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.5325 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.743 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5049 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5283 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.1131 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -60.0595 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.1658 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.8616 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 59.9658 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.1911 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 57.8913 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.7186 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -65.056 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -97.2 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) 25.9728 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) 141.6263 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) 141.6238 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) -95.2034 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 20.4501 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 25.9738 -DE/DX = 0.0011 ! ! D17 D(14,2,3,11) 149.1466 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -95.2 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.1017 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.8718 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 57.8793 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.1564 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.1828 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -65.066 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -60.0737 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 59.9528 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.7039 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934173 RMS(Int)= 0.00636946 Iteration 2 RMS(Cart)= 0.00005311 RMS(Int)= 0.00636937 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636937 Iteration 1 RMS(Cart)= 0.00615636 RMS(Int)= 0.00418897 Iteration 2 RMS(Cart)= 0.00405482 RMS(Int)= 0.00463632 Iteration 3 RMS(Cart)= 0.00266930 RMS(Int)= 0.00532914 Iteration 4 RMS(Cart)= 0.00175664 RMS(Int)= 0.00589951 Iteration 5 RMS(Cart)= 0.00115579 RMS(Int)= 0.00631052 Iteration 6 RMS(Cart)= 0.00076035 RMS(Int)= 0.00659333 Iteration 7 RMS(Cart)= 0.00050016 RMS(Int)= 0.00678403 Iteration 8 RMS(Cart)= 0.00032899 RMS(Int)= 0.00691131 Iteration 9 RMS(Cart)= 0.00021639 RMS(Int)= 0.00699577 Iteration 10 RMS(Cart)= 0.00014233 RMS(Int)= 0.00705164 Iteration 11 RMS(Cart)= 0.00009361 RMS(Int)= 0.00708851 Iteration 12 RMS(Cart)= 0.00006157 RMS(Int)= 0.00711282 Iteration 13 RMS(Cart)= 0.00004049 RMS(Int)= 0.00712883 Iteration 14 RMS(Cart)= 0.00002663 RMS(Int)= 0.00713937 Iteration 15 RMS(Cart)= 0.00001752 RMS(Int)= 0.00714631 Iteration 16 RMS(Cart)= 0.00001152 RMS(Int)= 0.00715088 Iteration 17 RMS(Cart)= 0.00000758 RMS(Int)= 0.00715388 Iteration 18 RMS(Cart)= 0.00000498 RMS(Int)= 0.00715585 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00715715 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00715801 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00715857 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00715894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659937 -0.479256 0.819990 2 6 0 0.573678 0.267897 0.306145 3 6 0 1.902169 -0.267889 0.879798 4 6 0 2.373959 0.479243 2.130111 5 1 0 3.292150 0.045489 2.534084 6 1 0 2.573844 1.529714 1.902471 7 1 0 1.620405 0.451479 2.922782 8 1 0 -1.583540 -0.045571 0.428474 9 1 0 -0.631218 -1.529750 0.518485 10 1 0 -0.720399 -0.451413 1.912016 11 1 0 1.790946 -1.327774 1.131102 12 1 0 2.676567 -0.222844 0.107778 13 1 0 0.604636 0.222916 -0.786905 14 1 0 0.467034 1.327759 0.559502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531039 0.000000 3 C 2.571506 1.543059 0.000000 4 C 3.440882 2.571484 1.531038 0.000000 5 H 4.339639 3.521827 2.183327 1.092891 0.000000 6 H 3.957912 2.853262 2.174485 1.093281 1.765736 7 H 3.238512 2.824204 2.184186 1.094049 1.763703 8 H 1.092891 2.183304 3.521830 4.339677 5.311708 9 H 1.093282 2.174488 2.853224 3.957838 4.683677 10 H 1.094054 2.184231 2.824362 3.238633 4.090774 11 H 2.612202 2.169899 1.094934 2.145515 2.471401 12 H 3.421294 2.168483 1.094411 2.162019 2.517519 13 H 2.162013 1.094413 2.168497 3.421285 4.275883 14 H 2.145512 1.094930 2.169861 2.612118 3.677564 6 7 8 9 10 6 H 0.000000 7 H 1.764277 0.000000 8 H 4.683805 4.090708 0.000000 9 H 4.641999 3.843919 1.765732 0.000000 10 H 3.844086 2.704852 1.763694 1.764282 0.000000 11 H 3.061565 2.530799 3.677620 2.506585 2.772128 12 H 2.510565 3.081304 4.275837 3.580240 3.853167 13 H 3.580257 3.853025 2.517409 2.510620 3.081333 14 H 2.506592 2.771863 2.471448 3.061568 2.530760 11 12 13 14 11 H 0.000000 12 H 1.747107 0.000000 13 H 2.736917 2.300447 0.000000 14 H 3.021808 2.736871 1.747119 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2911382 4.1644697 3.8910725 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3430765318 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.78D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002604 0.001347 -0.006059 Rot= 1.000000 -0.000103 -0.000000 0.000237 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505480709 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092397 -0.000363012 -0.000392985 2 6 -0.000289160 -0.000381299 0.000933680 3 6 -0.000484199 0.000382582 0.000846918 4 6 0.000224180 0.000360649 -0.000336381 5 1 -0.000019852 0.000000871 -0.000010951 6 1 0.000123035 0.000215428 0.000330407 7 1 -0.000045000 -0.000206596 -0.000373542 8 1 0.000021691 0.000000074 0.000006755 9 1 -0.000323959 -0.000214005 0.000137110 10 1 0.000304448 0.000206829 -0.000229287 11 1 -0.000574030 -0.000819282 -0.001826541 12 1 0.000804315 0.001172686 0.001383557 13 1 -0.001556899 -0.001173017 0.000364704 14 1 0.001723032 0.000818093 -0.000833443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826541 RMS 0.000690749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179832 RMS 0.000551977 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00279 0.01267 0.03775 0.03962 Eigenvalues --- 0.04075 0.04602 0.04637 0.04673 0.05363 Eigenvalues --- 0.07210 0.07280 0.10019 0.11872 0.12261 Eigenvalues --- 0.12361 0.13931 0.14173 0.15081 0.16321 Eigenvalues --- 0.20622 0.20958 0.27293 0.28969 0.29475 Eigenvalues --- 0.32371 0.33060 0.33259 0.33356 0.33600 Eigenvalues --- 0.33706 0.33896 0.34144 0.34257 0.34918 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29879128D-04 EMin= 2.74166630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01699038 RMS(Int)= 0.00025329 Iteration 2 RMS(Cart)= 0.00025655 RMS(Int)= 0.00007386 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007386 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89324 -0.00006 0.00000 -0.00032 -0.00032 2.89292 R2 2.06526 -0.00002 0.00000 -0.00007 -0.00007 2.06519 R3 2.06600 0.00016 0.00000 -0.00008 -0.00008 2.06592 R4 2.06746 -0.00024 0.00000 -0.00024 -0.00024 2.06723 R5 2.91596 -0.00036 0.00000 -0.00271 -0.00271 2.91325 R6 2.06814 -0.00036 0.00000 0.00006 0.00006 2.06820 R7 2.06912 0.00043 0.00000 0.00023 0.00023 2.06934 R8 2.89324 -0.00005 0.00000 0.00003 0.00003 2.89327 R9 2.06912 0.00043 0.00000 0.00011 0.00011 2.06923 R10 2.06814 -0.00036 0.00000 0.00052 0.00052 2.06866 R11 2.06527 -0.00002 0.00000 -0.00013 -0.00013 2.06514 R12 2.06600 0.00016 0.00000 0.00003 0.00003 2.06603 R13 2.06745 -0.00023 0.00000 -0.00007 -0.00007 2.06739 A1 1.94663 -0.00002 0.00000 -0.00087 -0.00087 1.94576 A2 1.93391 0.00067 0.00000 -0.00042 -0.00042 1.93349 A3 1.94669 -0.00064 0.00000 0.00147 0.00147 1.94816 A4 1.88042 -0.00021 0.00000 0.00024 0.00024 1.88066 A5 1.87630 0.00021 0.00000 -0.00052 -0.00052 1.87578 A6 1.87672 -0.00001 0.00000 0.00010 0.00010 1.87682 A7 1.98175 0.00001 0.00000 0.00082 0.00067 1.98242 A8 1.91552 -0.00109 0.00000 -0.02474 -0.02472 1.89080 A9 1.89256 0.00114 0.00000 0.02568 0.02571 1.91827 A10 1.90994 0.00100 0.00000 -0.00055 -0.00071 1.90922 A11 1.91127 -0.00108 0.00000 -0.00164 -0.00182 1.90946 A12 1.84797 0.00001 0.00000 0.00067 0.00085 1.84882 A13 1.98172 0.00001 0.00000 0.00190 0.00176 1.98348 A14 1.91132 -0.00108 0.00000 -0.00160 -0.00179 1.90953 A15 1.90992 0.00100 0.00000 -0.00062 -0.00076 1.90916 A16 1.89256 0.00114 0.00000 0.02501 0.02503 1.91759 A17 1.91553 -0.00109 0.00000 -0.02474 -0.02470 1.89083 A18 1.84795 0.00001 0.00000 0.00016 0.00034 1.84829 A19 1.94666 -0.00002 0.00000 -0.00071 -0.00071 1.94595 A20 1.93391 0.00067 0.00000 0.00017 0.00017 1.93408 A21 1.94663 -0.00064 0.00000 0.00124 0.00124 1.94787 A22 1.88043 -0.00021 0.00000 -0.00018 -0.00018 1.88025 A23 1.87632 0.00021 0.00000 -0.00052 -0.00052 1.87580 A24 1.87672 -0.00001 0.00000 -0.00004 -0.00004 1.87668 D1 3.09745 -0.00046 0.00000 0.01382 0.01383 3.11128 D2 -1.04208 0.00003 0.00000 -0.00487 -0.00477 -1.04685 D3 0.96897 0.00009 0.00000 -0.00315 -0.00326 0.96571 D4 -1.09095 -0.00029 0.00000 0.01326 0.01327 -1.07768 D5 1.05270 0.00020 0.00000 -0.00543 -0.00533 1.04737 D6 3.06375 0.00026 0.00000 -0.00371 -0.00382 3.05993 D7 0.99920 -0.00027 0.00000 0.01408 0.01409 1.01328 D8 -3.14033 0.00022 0.00000 -0.00461 -0.00452 3.13834 D9 -1.12929 0.00027 0.00000 -0.00290 -0.00300 -1.13229 D10 -1.63363 -0.00020 0.00000 0.00000 0.00001 -1.63362 D11 0.48444 0.00049 0.00000 0.03228 0.03227 0.51671 D12 2.50284 0.00046 0.00000 0.03123 0.03125 2.53409 D13 2.50283 0.00046 0.00000 0.03195 0.03197 2.53480 D14 -1.66229 0.00115 0.00000 0.06424 0.06423 -1.59806 D15 0.35612 0.00111 0.00000 0.06318 0.06321 0.41932 D16 0.48442 0.00049 0.00000 0.03238 0.03236 0.51678 D17 2.60249 0.00118 0.00000 0.06466 0.06463 2.66711 D18 -1.66229 0.00115 0.00000 0.06361 0.06360 -1.59869 D19 3.09728 -0.00046 0.00000 0.01298 0.01299 3.11027 D20 -1.09109 -0.00029 0.00000 0.01239 0.01241 -1.07869 D21 0.99902 -0.00027 0.00000 0.01328 0.01329 1.01231 D22 0.96875 0.00009 0.00000 -0.00428 -0.00439 0.96435 D23 3.06356 0.00026 0.00000 -0.00487 -0.00498 3.05858 D24 -1.12951 0.00027 0.00000 -0.00398 -0.00409 -1.13361 D25 -1.04228 0.00003 0.00000 -0.00503 -0.00494 -1.04722 D26 1.05253 0.00020 0.00000 -0.00562 -0.00553 1.04700 D27 -3.14055 0.00022 0.00000 -0.00473 -0.00464 3.13800 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.054345 0.001800 NO RMS Displacement 0.016976 0.001200 NO Predicted change in Energy=-2.201267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662579 -0.475690 0.822761 2 6 0 0.572736 0.269165 0.310173 3 6 0 1.899075 -0.268532 0.883162 4 6 0 2.374002 0.475514 2.134147 5 1 0 3.298525 0.046473 2.528412 6 1 0 2.564392 1.528712 1.910929 7 1 0 1.627491 0.437783 2.933000 8 1 0 -1.583840 -0.047914 0.419510 9 1 0 -0.628871 -1.528971 0.531845 10 1 0 -0.732597 -0.437198 1.913767 11 1 0 1.794420 -1.336227 1.102435 12 1 0 2.680976 -0.194221 0.120636 13 1 0 0.591615 0.194158 -0.781535 14 1 0 0.484949 1.336948 0.536591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530869 0.000000 3 C 2.570726 1.541625 0.000000 4 C 3.441708 2.571774 1.531054 0.000000 5 H 4.344220 3.521377 2.182781 1.092823 0.000000 6 H 3.951592 2.848784 2.174635 1.093298 1.765579 7 H 3.245299 2.831989 2.185057 1.094015 1.763284 8 H 1.092851 2.182502 3.520559 4.344936 5.319197 9 H 1.093238 2.174004 2.846513 3.950010 4.678968 10 H 1.093929 2.185031 2.831305 3.245392 4.106296 11 H 2.618317 2.167365 1.094990 2.163967 2.491506 12 H 3.428055 2.166870 1.094686 2.144063 2.497335 13 H 2.143703 1.094444 2.166737 3.428887 4.278425 14 H 2.164341 1.095049 2.167356 2.619690 3.680881 6 7 8 9 10 6 H 0.000000 7 H 1.764239 0.000000 8 H 4.681656 4.106845 0.000000 9 H 4.631223 3.837295 1.765818 0.000000 10 H 3.838613 2.715592 1.763225 1.764210 0.000000 11 H 3.074800 2.554593 3.679507 2.497010 2.802200 12 H 2.487416 3.068982 4.277778 3.592455 3.863526 13 H 3.594753 3.863957 2.496739 2.486710 3.068681 14 H 2.499932 2.802976 2.492275 3.074754 2.554727 11 12 13 14 11 H 0.000000 12 H 1.747595 0.000000 13 H 2.708903 2.308718 0.000000 14 H 3.029976 2.709249 1.747799 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.3138118 4.1620419 3.8887382 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3428264173 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001889 0.002764 0.003992 Rot= 1.000000 -0.000231 -0.000012 0.000437 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505702984 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196367 0.001520574 0.001821693 2 6 -0.000133244 -0.002548571 -0.001804786 3 6 0.001714335 0.002559107 -0.001249883 4 6 -0.001325835 -0.001436510 0.001357465 5 1 0.000008475 -0.000013206 0.000008441 6 1 -0.000004022 -0.000012077 -0.000024829 7 1 0.000024186 -0.000007083 -0.000051338 8 1 -0.000024671 -0.000031971 0.000010156 9 1 -0.000032490 -0.000020898 -0.000017310 10 1 0.000032044 0.000008476 -0.000007262 11 1 0.000016026 -0.000084771 -0.000049968 12 1 -0.000049374 0.000066002 0.000103754 13 1 -0.000020423 -0.000040262 -0.000026465 14 1 -0.000008640 0.000041189 -0.000069669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559107 RMS 0.000875591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132608 RMS 0.000458340 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-04 DEPred=-2.20D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 9.3113D-01 4.6738D-01 Trust test= 1.01D+00 RLast= 1.56D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00279 0.01256 0.03784 0.03960 Eigenvalues --- 0.04080 0.04603 0.04635 0.04675 0.05354 Eigenvalues --- 0.07208 0.07279 0.10009 0.11873 0.12260 Eigenvalues --- 0.12361 0.13963 0.14188 0.15039 0.16322 Eigenvalues --- 0.20690 0.20930 0.27289 0.28966 0.29471 Eigenvalues --- 0.32323 0.33062 0.33261 0.33356 0.33602 Eigenvalues --- 0.33707 0.33897 0.34146 0.34258 0.34919 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14879689D-06 EMin= 2.74313470D-03 Quartic linear search produced a step of 0.03447. Iteration 1 RMS(Cart)= 0.00142792 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89292 0.00007 -0.00001 0.00029 0.00027 2.89320 R2 2.06519 0.00000 -0.00000 0.00001 0.00001 2.06520 R3 2.06592 0.00002 -0.00000 0.00004 0.00004 2.06596 R4 2.06723 -0.00001 -0.00001 0.00001 -0.00000 2.06722 R5 2.91325 -0.00001 -0.00009 0.00005 -0.00004 2.91321 R6 2.06820 0.00003 0.00000 0.00014 0.00014 2.06834 R7 2.06934 0.00003 0.00001 -0.00001 -0.00001 2.06934 R8 2.89327 -0.00006 0.00000 -0.00004 -0.00003 2.89324 R9 2.06923 0.00007 0.00000 0.00011 0.00012 2.06935 R10 2.06866 -0.00010 0.00002 -0.00029 -0.00028 2.06838 R11 2.06514 0.00002 -0.00000 0.00006 0.00005 2.06519 R12 2.06603 -0.00001 0.00000 -0.00005 -0.00004 2.06599 R13 2.06739 -0.00005 -0.00000 -0.00015 -0.00015 2.06724 A1 1.94576 0.00006 -0.00003 0.00047 0.00044 1.94620 A2 1.93349 0.00003 -0.00001 0.00005 0.00003 1.93352 A3 1.94816 -0.00006 0.00005 -0.00032 -0.00027 1.94789 A4 1.88066 -0.00005 0.00001 -0.00026 -0.00025 1.88040 A5 1.87578 0.00000 -0.00002 0.00003 0.00002 1.87579 A6 1.87682 0.00001 0.00000 0.00002 0.00002 1.87684 A7 1.98242 -0.00005 0.00002 -0.00036 -0.00035 1.98207 A8 1.89080 0.00087 -0.00085 0.00013 -0.00072 1.89008 A9 1.91827 -0.00084 0.00089 -0.00018 0.00071 1.91897 A10 1.90922 -0.00001 -0.00002 -0.00022 -0.00025 1.90898 A11 1.90946 0.00007 -0.00006 0.00077 0.00070 1.91015 A12 1.84882 -0.00003 0.00003 -0.00014 -0.00010 1.84872 A13 1.98348 -0.00024 0.00006 -0.00154 -0.00148 1.98199 A14 1.90953 0.00010 -0.00006 0.00073 0.00066 1.91019 A15 1.90916 0.00006 -0.00003 -0.00000 -0.00003 1.90913 A16 1.91759 -0.00075 0.00086 0.00056 0.00142 1.91901 A17 1.89083 0.00089 -0.00085 0.00002 -0.00083 1.89000 A18 1.84829 -0.00004 0.00001 0.00035 0.00036 1.84866 A19 1.94595 0.00001 -0.00002 0.00036 0.00033 1.94628 A20 1.93408 -0.00003 0.00001 -0.00059 -0.00058 1.93350 A21 1.94787 -0.00002 0.00004 -0.00006 -0.00002 1.94785 A22 1.88025 0.00002 -0.00001 0.00011 0.00010 1.88035 A23 1.87580 0.00001 -0.00002 0.00006 0.00004 1.87583 A24 1.87668 0.00003 -0.00000 0.00015 0.00014 1.87682 D1 3.11128 -0.00039 0.00048 -0.00190 -0.00142 3.10986 D2 -1.04685 0.00019 -0.00016 -0.00232 -0.00248 -1.04933 D3 0.96571 0.00019 -0.00011 -0.00250 -0.00262 0.96309 D4 -1.07768 -0.00039 0.00046 -0.00189 -0.00143 -1.07911 D5 1.04737 0.00019 -0.00018 -0.00231 -0.00249 1.04489 D6 3.05993 0.00019 -0.00013 -0.00249 -0.00262 3.05731 D7 1.01328 -0.00039 0.00049 -0.00205 -0.00156 1.01172 D8 3.13834 0.00018 -0.00016 -0.00247 -0.00262 3.13572 D9 -1.13229 0.00018 -0.00010 -0.00265 -0.00276 -1.13505 D10 -1.63362 0.00213 0.00000 0.00000 -0.00000 -1.63363 D11 0.51671 0.00106 0.00111 0.00019 0.00130 0.51801 D12 2.53409 0.00111 0.00108 0.00101 0.00209 2.53618 D13 2.53480 0.00106 0.00110 0.00023 0.00133 2.53613 D14 -1.59806 -0.00000 0.00221 0.00042 0.00263 -1.59543 D15 0.41932 0.00004 0.00218 0.00124 0.00342 0.42275 D16 0.51678 0.00106 0.00112 0.00008 0.00120 0.51798 D17 2.66711 -0.00001 0.00223 0.00027 0.00250 2.66961 D18 -1.59869 0.00003 0.00219 0.00110 0.00329 -1.59540 D19 3.11027 -0.00039 0.00045 -0.00096 -0.00051 3.10976 D20 -1.07869 -0.00039 0.00043 -0.00098 -0.00055 -1.07924 D21 1.01231 -0.00039 0.00046 -0.00123 -0.00077 1.01154 D22 0.96435 0.00021 -0.00015 -0.00124 -0.00139 0.96296 D23 3.05858 0.00022 -0.00017 -0.00125 -0.00143 3.05715 D24 -1.13361 0.00021 -0.00014 -0.00151 -0.00165 -1.13526 D25 -1.04722 0.00017 -0.00017 -0.00196 -0.00213 -1.04935 D26 1.04700 0.00017 -0.00019 -0.00198 -0.00217 1.04484 D27 3.13800 0.00017 -0.00016 -0.00223 -0.00239 3.13561 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004519 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-8.122109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662197 -0.475433 0.823299 2 6 0 0.573249 0.269289 0.310400 3 6 0 1.899368 -0.269313 0.882987 4 6 0 2.373085 0.475414 2.134004 5 1 0 3.297173 0.046735 2.529753 6 1 0 2.563694 1.528328 1.909748 7 1 0 1.625676 0.438460 2.931945 8 1 0 -1.583828 -0.046697 0.421901 9 1 0 -0.629642 -1.528344 0.530836 10 1 0 -0.730684 -0.438422 1.914453 11 1 0 1.795260 -1.337392 1.100944 12 1 0 2.681551 -0.193208 0.121137 13 1 0 0.591608 0.193246 -0.781321 14 1 0 0.485983 1.337338 0.535749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531014 0.000000 3 C 2.570538 1.541602 0.000000 4 C 3.440203 2.570492 1.531035 0.000000 5 H 4.342955 3.520628 2.183022 1.092851 0.000000 6 H 3.949912 2.846922 2.174185 1.093274 1.765649 7 H 3.242831 2.829968 2.184966 1.093936 1.763268 8 H 1.092858 2.182948 3.520627 4.342932 5.317513 9 H 1.093259 2.174172 2.846939 3.949882 4.679361 10 H 1.093928 2.184967 2.830140 3.242943 4.103365 11 H 2.618999 2.167878 1.095052 2.165032 2.492598 12 H 3.428314 2.166716 1.094540 2.143325 2.497597 13 H 2.143353 1.094520 2.166591 3.428177 4.278406 14 H 2.164981 1.095046 2.167846 2.618870 3.680285 6 7 8 9 10 6 H 0.000000 7 H 1.764250 0.000000 8 H 4.679352 4.103244 0.000000 9 H 4.630555 3.836678 1.765677 0.000000 10 H 3.836802 2.712313 1.763240 1.764238 0.000000 11 H 3.075225 2.556360 3.680385 2.498327 2.801845 12 H 2.485298 3.068309 4.278479 3.593667 3.862571 13 H 3.593525 3.862353 2.497566 2.485373 3.068331 14 H 2.498246 2.801542 2.492516 3.075187 2.556252 11 12 13 14 11 H 0.000000 12 H 1.747767 0.000000 13 H 2.708239 2.309034 0.000000 14 H 3.031144 2.708319 1.747791 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.3038393 4.1647642 3.8910511 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.3529985551 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000116 -0.000115 0.000084 Rot= 1.000000 0.000028 0.000010 0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505703806 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173622 0.001570525 0.001870468 2 6 -0.000246698 -0.002817188 -0.002052055 3 6 0.001677060 0.002821452 -0.001207093 4 6 -0.001247496 -0.001563838 0.001408894 5 1 0.000001446 -0.000002745 0.000003685 6 1 0.000000749 -0.000005008 -0.000001177 7 1 0.000001646 -0.000001966 -0.000004570 8 1 -0.000001417 -0.000004094 0.000001334 9 1 -0.000001373 -0.000002496 -0.000004880 10 1 0.000003760 0.000001026 -0.000001476 11 1 -0.000001961 0.000001393 -0.000001205 12 1 -0.000008615 -0.000001100 -0.000001811 13 1 -0.000008697 0.000004928 -0.000008273 14 1 0.000005219 -0.000000889 -0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821452 RMS 0.000931219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002218989 RMS 0.000474174 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.22D-07 DEPred=-8.12D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.11D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00266 0.00280 0.01291 0.03785 0.03964 Eigenvalues --- 0.04081 0.04602 0.04635 0.04673 0.05354 Eigenvalues --- 0.07224 0.07260 0.09960 0.11912 0.12252 Eigenvalues --- 0.12390 0.13751 0.14248 0.15006 0.16290 Eigenvalues --- 0.20624 0.21188 0.27281 0.28955 0.29479 Eigenvalues --- 0.32351 0.33043 0.33260 0.33356 0.33602 Eigenvalues --- 0.33635 0.33896 0.34137 0.34258 0.34907 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.93177855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06616 -0.06616 Iteration 1 RMS(Cart)= 0.00021869 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89320 0.00000 0.00002 -0.00000 0.00002 2.89321 R2 2.06520 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R3 2.06596 0.00000 0.00000 0.00001 0.00001 2.06597 R4 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R5 2.91321 -0.00000 -0.00000 0.00001 0.00000 2.91321 R6 2.06834 0.00001 0.00001 0.00001 0.00002 2.06837 R7 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06933 R8 2.89324 -0.00000 -0.00000 -0.00001 -0.00001 2.89323 R9 2.06935 -0.00000 0.00001 -0.00001 -0.00000 2.06934 R10 2.06838 -0.00000 -0.00002 0.00000 -0.00001 2.06837 R11 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R12 2.06599 -0.00000 -0.00000 -0.00001 -0.00001 2.06598 R13 2.06724 -0.00000 -0.00001 -0.00001 -0.00002 2.06722 A1 1.94620 0.00001 0.00003 0.00004 0.00007 1.94626 A2 1.93352 -0.00000 0.00000 -0.00002 -0.00002 1.93350 A3 1.94789 -0.00001 -0.00002 -0.00003 -0.00004 1.94785 A4 1.88040 -0.00000 -0.00002 -0.00002 -0.00003 1.88037 A5 1.87579 0.00000 0.00000 0.00001 0.00002 1.87581 A6 1.87684 0.00000 0.00000 0.00002 0.00002 1.87685 A7 1.98207 -0.00000 -0.00002 -0.00005 -0.00007 1.98200 A8 1.89008 0.00088 -0.00005 0.00003 -0.00002 1.89007 A9 1.91897 -0.00088 0.00005 -0.00001 0.00004 1.91901 A10 1.90898 -0.00001 -0.00002 0.00014 0.00012 1.90910 A11 1.91015 0.00003 0.00005 -0.00008 -0.00003 1.91012 A12 1.84872 -0.00001 -0.00001 -0.00003 -0.00003 1.84869 A13 1.98199 0.00001 -0.00010 0.00009 -0.00001 1.98199 A14 1.91019 0.00003 0.00004 -0.00009 -0.00005 1.91014 A15 1.90913 -0.00003 -0.00000 -0.00002 -0.00002 1.90911 A16 1.91901 -0.00089 0.00009 -0.00009 0.00001 1.91902 A17 1.89000 0.00089 -0.00005 0.00013 0.00007 1.89007 A18 1.84866 -0.00001 0.00002 -0.00002 -0.00000 1.84866 A19 1.94628 0.00000 0.00002 -0.00000 0.00002 1.94630 A20 1.93350 -0.00000 -0.00004 0.00003 -0.00001 1.93349 A21 1.94785 -0.00000 -0.00000 -0.00004 -0.00004 1.94781 A22 1.88035 0.00000 0.00001 0.00000 0.00001 1.88036 A23 1.87583 -0.00000 0.00000 -0.00001 -0.00000 1.87583 A24 1.87682 0.00000 0.00001 0.00002 0.00003 1.87685 D1 3.10986 -0.00041 -0.00009 -0.00019 -0.00029 3.10957 D2 -1.04933 0.00020 -0.00016 -0.00003 -0.00019 -1.04952 D3 0.96309 0.00021 -0.00017 -0.00005 -0.00022 0.96287 D4 -1.07911 -0.00041 -0.00009 -0.00021 -0.00030 -1.07941 D5 1.04489 0.00020 -0.00016 -0.00004 -0.00021 1.04468 D6 3.05731 0.00021 -0.00017 -0.00006 -0.00024 3.05707 D7 1.01172 -0.00042 -0.00010 -0.00022 -0.00032 1.01140 D8 3.13572 0.00020 -0.00017 -0.00005 -0.00023 3.13549 D9 -1.13505 0.00021 -0.00018 -0.00007 -0.00026 -1.13530 D10 -1.63363 0.00222 -0.00000 0.00000 -0.00000 -1.63363 D11 0.51801 0.00110 0.00009 -0.00012 -0.00004 0.51797 D12 2.53618 0.00109 0.00014 -0.00021 -0.00007 2.53610 D13 2.53613 0.00110 0.00009 -0.00010 -0.00002 2.53611 D14 -1.59543 -0.00003 0.00017 -0.00023 -0.00005 -1.59548 D15 0.42275 -0.00003 0.00023 -0.00032 -0.00009 0.42266 D16 0.51798 0.00110 0.00008 -0.00010 -0.00003 0.51795 D17 2.66961 -0.00002 0.00017 -0.00023 -0.00006 2.66955 D18 -1.59540 -0.00003 0.00022 -0.00032 -0.00010 -1.59550 D19 3.10976 -0.00041 -0.00003 -0.00036 -0.00039 3.10937 D20 -1.07924 -0.00041 -0.00004 -0.00033 -0.00037 -1.07961 D21 1.01154 -0.00041 -0.00005 -0.00032 -0.00037 1.01117 D22 0.96296 0.00021 -0.00009 -0.00023 -0.00033 0.96264 D23 3.05715 0.00021 -0.00009 -0.00021 -0.00030 3.05685 D24 -1.13526 0.00021 -0.00011 -0.00020 -0.00031 -1.13557 D25 -1.04935 0.00020 -0.00014 -0.00023 -0.00037 -1.04972 D26 1.04484 0.00020 -0.00014 -0.00020 -0.00035 1.04449 D27 3.13561 0.00020 -0.00016 -0.00019 -0.00035 3.13526 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-5.467375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,14) 1.095 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0951 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0945 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.5088 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7826 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6058 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7392 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4751 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5643 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.2938 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 109.949 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 109.3763 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4438 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9241 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5599 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.446 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3849 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.9512 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.289 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.9202 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5135 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7812 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6037 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7361 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4774 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5341 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.1819 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -60.1223 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.181 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.8284 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 59.8675 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.1707 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 57.9676 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.6634 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -65.0333 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -93.5998 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) 29.6796 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) 145.3123 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) 145.3094 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) -91.4111 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 24.2216 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 29.6781 -DE/DX = 0.0011 ! ! D17 D(14,2,3,11) 152.9576 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -91.4097 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.176 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.8358 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 57.9569 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.1737 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.1618 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -65.0455 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -60.1234 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 59.8647 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.6574 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934364 RMS(Int)= 0.00636968 Iteration 2 RMS(Cart)= 0.00005220 RMS(Int)= 0.00636959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00636959 Iteration 1 RMS(Cart)= 0.00615810 RMS(Int)= 0.00418975 Iteration 2 RMS(Cart)= 0.00405634 RMS(Int)= 0.00463711 Iteration 3 RMS(Cart)= 0.00267058 RMS(Int)= 0.00533008 Iteration 4 RMS(Cart)= 0.00175768 RMS(Int)= 0.00590068 Iteration 5 RMS(Cart)= 0.00115660 RMS(Int)= 0.00631193 Iteration 6 RMS(Cart)= 0.00076098 RMS(Int)= 0.00659494 Iteration 7 RMS(Cart)= 0.00050064 RMS(Int)= 0.00678581 Iteration 8 RMS(Cart)= 0.00032934 RMS(Int)= 0.00691321 Iteration 9 RMS(Cart)= 0.00021665 RMS(Int)= 0.00699777 Iteration 10 RMS(Cart)= 0.00014251 RMS(Int)= 0.00705370 Iteration 11 RMS(Cart)= 0.00009375 RMS(Int)= 0.00709063 Iteration 12 RMS(Cart)= 0.00006167 RMS(Int)= 0.00711497 Iteration 13 RMS(Cart)= 0.00004056 RMS(Int)= 0.00713101 Iteration 14 RMS(Cart)= 0.00002668 RMS(Int)= 0.00714157 Iteration 15 RMS(Cart)= 0.00001755 RMS(Int)= 0.00714852 Iteration 16 RMS(Cart)= 0.00001154 RMS(Int)= 0.00715310 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00715611 Iteration 18 RMS(Cart)= 0.00000499 RMS(Int)= 0.00715809 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00715939 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00716024 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00716081 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651773 -0.464506 0.838734 2 6 0 0.579203 0.261485 0.289354 3 6 0 1.910590 -0.261460 0.864250 4 6 0 2.354723 0.464482 2.137027 5 1 0 3.277192 0.038987 2.539947 6 1 0 2.536482 1.523676 1.936112 7 1 0 1.594703 0.403477 2.921507 8 1 0 -1.577553 -0.039110 0.443373 9 1 0 -0.630044 -1.523726 0.568787 10 1 0 -0.701837 -0.403380 1.929839 11 1 0 1.817780 -1.329492 1.087500 12 1 0 2.691322 -0.180993 0.101369 13 1 0 0.599183 0.181069 -0.802039 14 1 0 0.480323 1.329492 0.510074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531072 0.000000 3 C 2.570522 1.541613 0.000000 4 C 3.404056 2.570521 1.531081 0.000000 5 H 4.310962 3.520486 2.183078 1.092858 0.000000 6 H 3.914342 2.852347 2.174245 1.093295 1.765664 7 H 3.184021 2.824824 2.185002 1.093966 1.763296 8 H 1.092859 2.183043 3.520472 4.311016 5.288692 9 H 1.093293 2.174244 2.852269 3.914228 4.646938 10 H 1.093963 2.185017 2.824960 3.184128 4.049764 11 H 2.628455 2.168483 1.095056 2.146662 2.472291 12 H 3.435166 2.166142 1.094533 2.161907 2.517598 13 H 2.161895 1.094533 2.166134 3.435164 4.284949 14 H 2.146645 1.095050 2.168464 2.628421 3.688938 6 7 8 9 10 6 H 0.000000 7 H 1.764312 0.000000 8 H 4.647134 4.049721 0.000000 9 H 4.602513 3.768143 1.765668 0.000000 10 H 3.768328 2.628405 1.763279 1.764310 0.000000 11 H 3.062228 2.533086 3.688938 2.509707 2.813483 12 H 2.509214 3.081779 4.284902 3.612877 3.860866 13 H 3.612920 3.860740 2.517481 2.509281 3.081784 14 H 2.509798 2.813247 2.472321 3.062224 2.532999 11 12 13 14 11 H 0.000000 12 H 1.747736 0.000000 13 H 2.708714 2.307439 0.000000 14 H 3.031899 2.708712 1.747753 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9717671 4.2344121 3.9137676 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4701383140 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002571 0.001414 -0.005929 Rot= 1.000000 -0.000109 0.000001 0.000246 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505890866 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078809 -0.000336278 -0.000347946 2 6 -0.000294755 -0.000458241 0.000869849 3 6 -0.000433410 0.000457727 0.000813585 4 6 0.000197175 0.000336010 -0.000298368 5 1 -0.000018456 0.000004227 -0.000017407 6 1 0.000117771 0.000215873 0.000337891 7 1 -0.000009153 -0.000195919 -0.000387328 8 1 0.000025560 -0.000005044 0.000001414 9 1 -0.000325315 -0.000215680 0.000144782 10 1 0.000289904 0.000195746 -0.000261450 11 1 -0.000546057 -0.000783607 -0.001831526 12 1 0.000759830 0.001142887 0.001415769 13 1 -0.001551425 -0.001141119 0.000417523 14 1 0.001709521 0.000783417 -0.000856788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831526 RMS 0.000683666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176713 RMS 0.000548843 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00280 0.01290 0.03778 0.03966 Eigenvalues --- 0.04074 0.04603 0.04635 0.04672 0.05359 Eigenvalues --- 0.07227 0.07259 0.09961 0.11913 0.12252 Eigenvalues --- 0.12391 0.13750 0.14236 0.15008 0.16289 Eigenvalues --- 0.20612 0.21207 0.27280 0.28957 0.29487 Eigenvalues --- 0.32350 0.33044 0.33258 0.33356 0.33600 Eigenvalues --- 0.33632 0.33895 0.34135 0.34257 0.34907 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.24231035D-04 EMin= 2.66142976D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01590351 RMS(Int)= 0.00024319 Iteration 2 RMS(Cart)= 0.00024709 RMS(Int)= 0.00007202 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007202 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89331 -0.00005 0.00000 0.00001 0.00001 2.89332 R2 2.06520 -0.00002 0.00000 -0.00010 -0.00010 2.06510 R3 2.06602 0.00017 0.00000 0.00012 0.00012 2.06614 R4 2.06729 -0.00026 0.00000 -0.00037 -0.00037 2.06692 R5 2.91323 -0.00033 0.00000 -0.00253 -0.00253 2.91070 R6 2.06837 -0.00036 0.00000 0.00035 0.00035 2.06872 R7 2.06934 0.00044 0.00000 0.00025 0.00025 2.06959 R8 2.89332 -0.00005 0.00000 -0.00014 -0.00014 2.89318 R9 2.06936 0.00044 0.00000 0.00023 0.00023 2.06958 R10 2.06837 -0.00036 0.00000 0.00008 0.00008 2.06845 R11 2.06520 -0.00002 0.00000 -0.00001 -0.00001 2.06520 R12 2.06603 0.00017 0.00000 -0.00008 -0.00008 2.06594 R13 2.06730 -0.00026 0.00000 -0.00043 -0.00043 2.06687 A1 1.94625 -0.00002 0.00000 -0.00003 -0.00003 1.94622 A2 1.93352 0.00067 0.00000 -0.00044 -0.00044 1.93307 A3 1.94785 -0.00062 0.00000 0.00089 0.00089 1.94874 A4 1.88035 -0.00021 0.00000 -0.00041 -0.00041 1.87994 A5 1.87581 0.00020 0.00000 -0.00036 -0.00036 1.87545 A6 1.87686 -0.00001 0.00000 0.00032 0.00032 1.87718 A7 1.98198 0.00007 0.00000 0.00017 0.00003 1.98201 A8 1.91519 -0.00110 0.00000 -0.02475 -0.02472 1.89047 A9 1.89393 0.00111 0.00000 0.02580 0.02583 1.91976 A10 1.90833 0.00098 0.00000 0.00058 0.00042 1.90875 A11 1.91098 -0.00110 0.00000 -0.00187 -0.00203 1.90895 A12 1.84864 0.00002 0.00000 0.00026 0.00044 1.84908 A13 1.98197 0.00007 0.00000 0.00095 0.00081 1.98278 A14 1.91100 -0.00109 0.00000 -0.00195 -0.00212 1.90888 A15 1.90834 0.00097 0.00000 -0.00079 -0.00094 1.90740 A16 1.89394 0.00111 0.00000 0.02534 0.02537 1.91931 A17 1.91520 -0.00110 0.00000 -0.02388 -0.02386 1.89134 A18 1.84861 0.00002 0.00000 0.00049 0.00066 1.84927 A19 1.94629 -0.00002 0.00000 -0.00040 -0.00040 1.94589 A20 1.93350 0.00067 0.00000 -0.00021 -0.00021 1.93330 A21 1.94781 -0.00061 0.00000 0.00086 0.00086 1.94868 A22 1.88034 -0.00021 0.00000 -0.00008 -0.00008 1.88026 A23 1.87583 0.00020 0.00000 -0.00054 -0.00054 1.87530 A24 1.87686 -0.00002 0.00000 0.00035 0.00035 1.87721 D1 3.09796 -0.00046 0.00000 0.01061 0.01061 3.10856 D2 -1.04374 0.00004 0.00000 -0.00704 -0.00694 -1.05068 D3 0.96869 0.00009 0.00000 -0.00578 -0.00588 0.96281 D4 -1.09105 -0.00029 0.00000 0.00977 0.00978 -1.08127 D5 1.05044 0.00021 0.00000 -0.00787 -0.00777 1.04267 D6 3.06287 0.00026 0.00000 -0.00661 -0.00671 3.05616 D7 0.99979 -0.00027 0.00000 0.01047 0.01047 1.01026 D8 3.14128 0.00023 0.00000 -0.00717 -0.00707 3.13421 D9 -1.12948 0.00028 0.00000 -0.00591 -0.00601 -1.13549 D10 -1.57080 -0.00019 0.00000 0.00000 0.00001 -1.57079 D11 0.54898 0.00049 0.00000 0.03183 0.03181 0.58079 D12 2.56711 0.00045 0.00000 0.03088 0.03090 2.59800 D13 2.56711 0.00045 0.00000 0.03153 0.03155 2.59867 D14 -1.59629 0.00114 0.00000 0.06336 0.06335 -1.53294 D15 0.42184 0.00110 0.00000 0.06241 0.06244 0.48428 D16 0.54896 0.00049 0.00000 0.03194 0.03193 0.58089 D17 2.66874 0.00118 0.00000 0.06377 0.06373 2.73247 D18 -1.59631 0.00114 0.00000 0.06282 0.06282 -1.53350 D19 3.09775 -0.00046 0.00000 0.00962 0.00963 3.10738 D20 -1.09125 -0.00029 0.00000 0.00912 0.00912 -1.08213 D21 0.99955 -0.00027 0.00000 0.00999 0.01000 1.00954 D22 0.96846 0.00009 0.00000 -0.00685 -0.00695 0.96151 D23 3.06265 0.00025 0.00000 -0.00735 -0.00746 3.05519 D24 -1.12974 0.00027 0.00000 -0.00648 -0.00659 -1.13632 D25 -1.04394 0.00004 0.00000 -0.00861 -0.00852 -1.05245 D26 1.05025 0.00021 0.00000 -0.00911 -0.00902 1.04123 D27 3.14105 0.00023 0.00000 -0.00824 -0.00815 3.13290 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.054302 0.001800 NO RMS Displacement 0.015896 0.001200 NO Predicted change in Energy=-2.170998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653689 -0.461171 0.841696 2 6 0 0.578756 0.262916 0.293088 3 6 0 1.907913 -0.262402 0.867400 4 6 0 2.354092 0.461100 2.140763 5 1 0 3.280950 0.039060 2.537185 6 1 0 2.529229 1.521914 1.942781 7 1 0 1.599152 0.392891 2.929229 8 1 0 -1.578134 -0.040717 0.438162 9 1 0 -0.628496 -1.522258 0.579231 10 1 0 -0.710347 -0.392234 1.931819 11 1 0 1.821361 -1.337250 1.058765 12 1 0 2.695191 -0.153201 0.114829 13 1 0 0.585550 0.153535 -0.796131 14 1 0 0.498765 1.337818 0.487019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531077 0.000000 3 C 2.569431 1.540276 0.000000 4 C 3.403661 2.570019 1.531007 0.000000 5 H 4.313502 3.519649 2.182725 1.092856 0.000000 6 H 3.908450 2.847965 2.173996 1.093250 1.765575 7 H 3.187869 2.829724 2.185378 1.093739 1.762765 8 H 1.092803 2.182984 3.519363 4.314287 5.293672 9 H 1.093357 2.173978 2.846691 3.907419 4.642743 10 H 1.093768 2.185509 2.829334 3.187888 4.059918 11 H 2.634485 2.165839 1.095176 2.165314 2.492058 12 H 3.440666 2.164308 1.094576 2.144323 2.499576 13 H 2.143842 1.094719 2.165406 3.442047 4.288272 14 H 2.165712 1.095181 2.165892 2.635477 3.691951 6 7 8 9 10 6 H 0.000000 7 H 1.764318 0.000000 8 H 4.645011 4.060613 0.000000 9 H 4.593199 3.762007 1.765412 0.000000 10 H 3.762837 2.635343 1.762846 1.764411 0.000000 11 H 3.075285 2.557616 3.690896 2.503194 2.839864 12 H 2.484947 3.069261 4.287017 3.624483 3.867335 13 H 3.626567 3.868202 2.498549 2.484715 3.069027 14 H 2.505178 2.840445 2.493242 3.075590 2.557827 11 12 13 14 11 H 0.000000 12 H 1.748303 0.000000 13 H 2.681475 2.318302 0.000000 14 H 3.038444 2.680663 1.748295 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9856751 4.2341896 3.9133994 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4785144297 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.63D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001543 0.002521 0.003743 Rot= 1.000000 -0.000200 0.000008 0.000408 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506107095 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130996 0.001535471 0.001710375 2 6 -0.000308980 -0.002702624 -0.001851544 3 6 0.001481116 0.002656533 -0.001240210 4 6 -0.001149830 -0.001572280 0.001242237 5 1 -0.000008818 0.000013880 -0.000029820 6 1 -0.000008313 0.000040176 0.000020296 7 1 -0.000016329 0.000006642 0.000029062 8 1 0.000005374 0.000031858 -0.000013523 9 1 0.000006060 0.000020030 0.000040645 10 1 -0.000019140 -0.000007934 0.000006302 11 1 0.000040330 -0.000034839 -0.000014767 12 1 0.000077242 0.000037606 0.000041940 13 1 0.000075898 -0.000049407 0.000070149 14 1 -0.000043614 0.000024888 -0.000011143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702624 RMS 0.000876825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114104 RMS 0.000453209 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-04 DEPred=-2.17D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.3113D-01 4.6135D-01 Trust test= 9.96D-01 RLast= 1.54D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00280 0.01278 0.03785 0.03963 Eigenvalues --- 0.04081 0.04601 0.04634 0.04673 0.05352 Eigenvalues --- 0.07221 0.07263 0.10090 0.11915 0.12253 Eigenvalues --- 0.12392 0.13742 0.14249 0.15033 0.16289 Eigenvalues --- 0.20614 0.21205 0.27280 0.28955 0.29481 Eigenvalues --- 0.32335 0.33042 0.33262 0.33356 0.33600 Eigenvalues --- 0.33639 0.33896 0.34136 0.34258 0.34906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11132407D-06 EMin= 2.66565753D-03 Quartic linear search produced a step of 0.01860. Iteration 1 RMS(Cart)= 0.00210213 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89332 -0.00001 0.00000 -0.00004 -0.00004 2.89328 R2 2.06510 0.00001 -0.00000 0.00003 0.00002 2.06512 R3 2.06614 -0.00003 0.00000 -0.00010 -0.00010 2.06605 R4 2.06692 0.00001 -0.00001 0.00004 0.00004 2.06696 R5 2.91070 -0.00002 -0.00005 -0.00012 -0.00016 2.91054 R6 2.06872 -0.00006 0.00001 -0.00017 -0.00017 2.06855 R7 2.06959 0.00003 0.00000 0.00003 0.00003 2.06963 R8 2.89318 -0.00001 -0.00000 0.00007 0.00007 2.89325 R9 2.06958 0.00003 0.00000 0.00005 0.00005 2.06964 R10 2.06845 0.00003 0.00000 0.00012 0.00012 2.06856 R11 2.06520 -0.00002 -0.00000 -0.00006 -0.00006 2.06514 R12 2.06594 0.00003 -0.00000 0.00010 0.00010 2.06604 R13 2.06687 0.00003 -0.00001 0.00012 0.00011 2.06698 A1 1.94622 -0.00005 -0.00000 -0.00042 -0.00042 1.94580 A2 1.93307 0.00002 -0.00001 0.00020 0.00019 1.93326 A3 1.94874 0.00003 0.00002 0.00023 0.00025 1.94899 A4 1.87994 0.00002 -0.00001 0.00029 0.00028 1.88022 A5 1.87545 0.00000 -0.00001 -0.00009 -0.00009 1.87536 A6 1.87718 -0.00003 0.00001 -0.00021 -0.00020 1.87698 A7 1.98201 0.00010 0.00000 0.00065 0.00065 1.98266 A8 1.89047 0.00088 -0.00046 0.00026 -0.00020 1.89027 A9 1.91976 -0.00092 0.00048 -0.00043 0.00005 1.91981 A10 1.90875 -0.00014 0.00001 -0.00129 -0.00129 1.90746 A11 1.90895 0.00007 -0.00004 0.00057 0.00052 1.90947 A12 1.84908 0.00002 0.00001 0.00020 0.00021 1.84929 A13 1.98278 -0.00007 0.00002 -0.00018 -0.00017 1.98262 A14 1.90888 0.00008 -0.00004 0.00086 0.00082 1.90970 A15 1.90740 0.00004 -0.00002 0.00003 0.00001 1.90741 A16 1.91931 -0.00082 0.00047 -0.00001 0.00046 1.91977 A17 1.89134 0.00081 -0.00044 -0.00070 -0.00115 1.89020 A18 1.84927 -0.00002 0.00001 -0.00001 0.00000 1.84928 A19 1.94589 -0.00002 -0.00001 -0.00014 -0.00015 1.94575 A20 1.93330 0.00003 -0.00000 0.00003 0.00003 1.93332 A21 1.94868 0.00002 0.00002 0.00033 0.00035 1.94902 A22 1.88026 -0.00000 -0.00000 -0.00007 -0.00007 1.88019 A23 1.87530 0.00001 -0.00001 0.00006 0.00005 1.87535 A24 1.87721 -0.00003 0.00001 -0.00023 -0.00022 1.87699 D1 3.10856 -0.00035 0.00020 0.00259 0.00278 3.11135 D2 -1.05068 0.00017 -0.00013 0.00156 0.00143 -1.04925 D3 0.96281 0.00018 -0.00011 0.00171 0.00160 0.96441 D4 -1.08127 -0.00034 0.00018 0.00281 0.00299 -1.07829 D5 1.04267 0.00018 -0.00014 0.00178 0.00163 1.04430 D6 3.05616 0.00019 -0.00012 0.00193 0.00180 3.05796 D7 1.01026 -0.00034 0.00019 0.00283 0.00302 1.01328 D8 3.13421 0.00018 -0.00013 0.00180 0.00167 3.13587 D9 -1.13549 0.00019 -0.00011 0.00195 0.00184 -1.13365 D10 -1.57079 0.00211 0.00000 0.00000 -0.00000 -1.57079 D11 0.58079 0.00106 0.00059 0.00052 0.00111 0.58190 D12 2.59800 0.00110 0.00057 0.00100 0.00157 2.59958 D13 2.59867 0.00102 0.00059 0.00016 0.00075 2.59941 D14 -1.53294 -0.00003 0.00118 0.00068 0.00186 -1.53108 D15 0.48428 0.00001 0.00116 0.00116 0.00232 0.48660 D16 0.58089 0.00104 0.00059 0.00033 0.00092 0.58181 D17 2.73247 -0.00002 0.00119 0.00084 0.00203 2.73450 D18 -1.53350 0.00002 0.00117 0.00133 0.00249 -1.53100 D19 3.10738 -0.00037 0.00018 0.00364 0.00382 3.11119 D20 -1.08213 -0.00037 0.00017 0.00347 0.00364 -1.07848 D21 1.00954 -0.00038 0.00019 0.00343 0.00362 1.01316 D22 0.96151 0.00019 -0.00013 0.00264 0.00251 0.96402 D23 3.05519 0.00019 -0.00014 0.00248 0.00234 3.05753 D24 -1.13632 0.00019 -0.00012 0.00243 0.00231 -1.13401 D25 -1.05245 0.00021 -0.00016 0.00306 0.00290 -1.04955 D26 1.04123 0.00021 -0.00017 0.00289 0.00273 1.04396 D27 3.13290 0.00021 -0.00015 0.00285 0.00270 3.13560 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006562 0.001800 NO RMS Displacement 0.002102 0.001200 NO Predicted change in Energy=-6.196319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654295 -0.460506 0.841664 2 6 0 0.578770 0.262819 0.293495 3 6 0 1.907854 -0.262855 0.867417 4 6 0 2.354255 0.460500 2.140830 5 1 0 3.283122 0.040721 2.534855 6 1 0 2.525967 1.522100 1.943770 7 1 0 1.601118 0.389418 2.930849 8 1 0 -1.578004 -0.040840 0.435597 9 1 0 -0.628464 -1.522136 0.581686 10 1 0 -0.713019 -0.389305 1.931551 11 1 0 1.822324 -1.337977 1.057865 12 1 0 2.695396 -0.152216 0.115242 13 1 0 0.586300 0.152363 -0.795522 14 1 0 0.498970 1.337914 0.486534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531058 0.000000 3 C 2.569890 1.540190 0.000000 4 C 3.404036 2.569839 1.531044 0.000000 5 H 4.315250 3.519452 2.182629 1.092824 0.000000 6 H 3.906332 2.846185 2.174089 1.093303 1.765546 7 H 3.189664 2.831406 2.185703 1.093799 1.762821 8 H 1.092816 2.182676 3.519511 4.315300 5.295666 9 H 1.093305 2.174059 2.846109 3.906199 4.643048 10 H 1.093788 2.185683 2.831491 3.189692 4.064239 11 H 2.636350 2.166388 1.095205 2.165707 2.493239 12 H 3.441389 2.164286 1.094637 2.143549 2.497433 13 H 2.143610 1.094630 2.164319 3.441334 4.286808 14 H 2.165746 1.095199 2.166215 2.636026 3.691860 6 7 8 9 10 6 H 0.000000 7 H 1.764267 0.000000 8 H 4.643268 4.064261 0.000000 9 H 4.590542 3.760804 1.765562 0.000000 10 H 3.760937 2.638226 1.762812 1.764254 0.000000 11 H 3.075709 2.557518 3.692155 2.503402 2.844515 12 H 2.485066 3.068950 4.286837 3.625230 3.869429 13 H 3.625218 3.869353 2.497438 2.485216 3.068968 14 H 2.503232 2.844126 2.493467 3.075720 2.557397 11 12 13 14 11 H 0.000000 12 H 1.748377 0.000000 13 H 2.680282 2.317443 0.000000 14 H 3.039421 2.680043 1.748378 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9875475 4.2334554 3.9127520 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4747123458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.63D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000163 0.000266 0.000154 Rot= 1.000000 -0.000010 -0.000007 0.000092 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506107738 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127045 0.001582430 0.001778192 2 6 -0.000278627 -0.002837963 -0.001946665 3 6 0.001614020 0.002844921 -0.001142354 4 6 -0.001193704 -0.001589953 0.001331336 5 1 0.000000770 0.000001577 -0.000000441 6 1 -0.000001597 0.000001137 -0.000000965 7 1 0.000001480 -0.000001690 -0.000001570 8 1 0.000000492 0.000002795 -0.000004967 9 1 -0.000001631 0.000000136 -0.000000053 10 1 -0.000002693 0.000001631 -0.000000572 11 1 -0.000006337 0.000005365 -0.000001808 12 1 0.000004428 -0.000002583 -0.000002859 13 1 -0.000002064 -0.000003097 -0.000007252 14 1 -0.000007494 -0.000004708 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844921 RMS 0.000917198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163515 RMS 0.000462389 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 76 out of 101 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= -6.43D-07 DEPred=-6.20D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.24D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00250 0.00280 0.01285 0.03804 0.03964 Eigenvalues --- 0.04082 0.04601 0.04637 0.04667 0.05352 Eigenvalues --- 0.07206 0.07374 0.10084 0.11852 0.12260 Eigenvalues --- 0.12348 0.13709 0.14238 0.15032 0.16265 Eigenvalues --- 0.20619 0.21484 0.27282 0.29007 0.29479 Eigenvalues --- 0.32398 0.33049 0.33268 0.33352 0.33604 Eigenvalues --- 0.33708 0.33894 0.34132 0.34259 0.34934 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.75496993D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12656 -0.12656 Iteration 1 RMS(Cart)= 0.00025903 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89328 -0.00001 -0.00000 -0.00002 -0.00002 2.89326 R2 2.06512 0.00000 0.00000 0.00001 0.00001 2.06513 R3 2.06605 -0.00000 -0.00001 0.00001 -0.00000 2.06604 R4 2.06696 0.00000 0.00000 -0.00001 -0.00000 2.06696 R5 2.91054 -0.00000 -0.00002 0.00001 -0.00001 2.91052 R6 2.06855 0.00001 -0.00002 0.00004 0.00002 2.06857 R7 2.06963 -0.00000 0.00000 -0.00002 -0.00001 2.06961 R8 2.89325 0.00001 0.00001 0.00001 0.00002 2.89327 R9 2.06964 -0.00001 0.00001 -0.00002 -0.00001 2.06962 R10 2.06856 0.00000 0.00001 -0.00000 0.00001 2.06858 R11 2.06514 -0.00000 -0.00001 0.00000 -0.00000 2.06514 R12 2.06604 0.00000 0.00001 -0.00001 0.00001 2.06605 R13 2.06698 -0.00000 0.00001 -0.00002 -0.00001 2.06697 A1 1.94580 -0.00001 -0.00005 -0.00002 -0.00007 1.94573 A2 1.93326 0.00000 0.00002 0.00001 0.00003 1.93330 A3 1.94899 0.00000 0.00003 0.00001 0.00004 1.94903 A4 1.88022 0.00000 0.00004 -0.00005 -0.00001 1.88021 A5 1.87536 0.00000 -0.00001 0.00001 -0.00000 1.87535 A6 1.87698 -0.00000 -0.00003 0.00004 0.00002 1.87700 A7 1.98266 0.00001 0.00008 -0.00007 0.00001 1.98267 A8 1.89027 0.00086 -0.00003 -0.00003 -0.00005 1.89021 A9 1.91981 -0.00087 0.00001 -0.00005 -0.00004 1.91977 A10 1.90746 -0.00002 -0.00016 0.00014 -0.00002 1.90744 A11 1.90947 0.00004 0.00007 0.00003 0.00009 1.90956 A12 1.84929 -0.00001 0.00003 -0.00001 0.00002 1.84931 A13 1.98262 0.00002 -0.00002 0.00008 0.00006 1.98267 A14 1.90970 0.00003 0.00010 -0.00017 -0.00007 1.90963 A15 1.90741 -0.00002 0.00000 0.00001 0.00001 1.90742 A16 1.91977 -0.00086 0.00006 -0.00007 -0.00001 1.91976 A17 1.89020 0.00086 -0.00015 0.00015 0.00001 1.89020 A18 1.84928 -0.00001 0.00000 0.00000 0.00000 1.84928 A19 1.94575 0.00000 -0.00002 0.00002 0.00000 1.94575 A20 1.93332 -0.00000 0.00000 -0.00002 -0.00002 1.93330 A21 1.94902 -0.00000 0.00004 -0.00004 0.00000 1.94902 A22 1.88019 0.00000 -0.00001 0.00001 0.00000 1.88019 A23 1.87535 0.00000 0.00001 0.00001 0.00001 1.87536 A24 1.87699 0.00000 -0.00003 0.00003 0.00000 1.87699 D1 3.11135 -0.00040 0.00035 0.00010 0.00045 3.11180 D2 -1.04925 0.00020 0.00018 0.00021 0.00039 -1.04886 D3 0.96441 0.00020 0.00020 0.00016 0.00036 0.96477 D4 -1.07829 -0.00040 0.00038 0.00003 0.00041 -1.07787 D5 1.04430 0.00019 0.00021 0.00014 0.00035 1.04465 D6 3.05796 0.00020 0.00023 0.00009 0.00032 3.05828 D7 1.01328 -0.00040 0.00038 0.00010 0.00048 1.01377 D8 3.13587 0.00020 0.00021 0.00021 0.00042 3.13629 D9 -1.13365 0.00021 0.00023 0.00015 0.00039 -1.13327 D10 -1.57079 0.00216 -0.00000 0.00000 0.00000 -1.57079 D11 0.58190 0.00107 0.00014 -0.00016 -0.00002 0.58187 D12 2.59958 0.00106 0.00020 -0.00025 -0.00005 2.59952 D13 2.59941 0.00107 0.00009 -0.00001 0.00008 2.59949 D14 -1.53108 -0.00002 0.00023 -0.00018 0.00006 -1.53102 D15 0.48660 -0.00003 0.00029 -0.00027 0.00003 0.48663 D16 0.58181 0.00107 0.00012 -0.00009 0.00002 0.58183 D17 2.73450 -0.00003 0.00026 -0.00026 -0.00000 2.73450 D18 -1.53100 -0.00003 0.00032 -0.00035 -0.00003 -1.53103 D19 3.11119 -0.00040 0.00048 -0.00006 0.00042 3.11161 D20 -1.07848 -0.00040 0.00046 -0.00005 0.00041 -1.07807 D21 1.01316 -0.00040 0.00046 -0.00006 0.00040 1.01356 D22 0.96402 0.00021 0.00032 0.00015 0.00047 0.96449 D23 3.05753 0.00021 0.00030 0.00017 0.00046 3.05799 D24 -1.13401 0.00021 0.00029 0.00016 0.00045 -1.13356 D25 -1.04955 0.00020 0.00037 0.00010 0.00047 -1.04908 D26 1.04396 0.00020 0.00035 0.00011 0.00046 1.04442 D27 3.13560 0.00020 0.00034 0.00011 0.00045 3.13605 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.026987D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4863 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7678 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.6688 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.7287 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4501 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5983 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3044 -DE/DX = 0.0009 ! ! A9 A(1,2,14) 109.9972 -DE/DX = -0.0009 ! ! A10 A(3,2,13) 109.2896 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4045 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9567 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5956 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.4177 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2866 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.9948 -DE/DX = -0.0009 ! ! A17 A(4,3,12) 108.3002 -DE/DX = 0.0009 ! ! A18 A(11,3,12) 105.9558 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.483 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7712 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6707 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7268 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4495 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5434 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.2672 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -60.1174 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.2566 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.7812 -DE/DX = -0.0004 ! ! D5 D(9,1,2,13) 59.8342 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.2082 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.0569 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.6723 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.9536 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -89.9999 -DE/DX = 0.0022 ! ! D11 D(1,2,3,11) 33.3402 -DE/DX = 0.0011 ! ! D12 D(1,2,3,12) 148.9448 -DE/DX = 0.0011 ! ! D13 D(13,2,3,4) 148.9354 -DE/DX = 0.0011 ! ! D14 D(13,2,3,11) -87.7246 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 27.88 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 33.3353 -DE/DX = 0.0011 ! ! D17 D(14,2,3,11) 156.6754 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -87.72 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.2582 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.7925 -DE/DX = -0.0004 ! ! D21 D(2,3,4,7) 58.0497 -DE/DX = -0.0004 ! ! D22 D(11,3,4,5) 55.2342 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.1835 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.9743 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -60.135 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 59.8143 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.6565 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933992 RMS(Int)= 0.00637024 Iteration 2 RMS(Cart)= 0.00005127 RMS(Int)= 0.00637016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00637016 Iteration 1 RMS(Cart)= 0.00615602 RMS(Int)= 0.00419077 Iteration 2 RMS(Cart)= 0.00405540 RMS(Int)= 0.00463814 Iteration 3 RMS(Cart)= 0.00267028 RMS(Int)= 0.00533131 Iteration 4 RMS(Cart)= 0.00175771 RMS(Int)= 0.00590220 Iteration 5 RMS(Cart)= 0.00115679 RMS(Int)= 0.00631373 Iteration 6 RMS(Cart)= 0.00076121 RMS(Int)= 0.00659699 Iteration 7 RMS(Cart)= 0.00050086 RMS(Int)= 0.00678804 Iteration 8 RMS(Cart)= 0.00032954 RMS(Int)= 0.00691559 Iteration 9 RMS(Cart)= 0.00021681 RMS(Int)= 0.00700027 Iteration 10 RMS(Cart)= 0.00014264 RMS(Int)= 0.00705629 Iteration 11 RMS(Cart)= 0.00009384 RMS(Int)= 0.00709327 Iteration 12 RMS(Cart)= 0.00006174 RMS(Int)= 0.00711766 Iteration 13 RMS(Cart)= 0.00004062 RMS(Int)= 0.00713373 Iteration 14 RMS(Cart)= 0.00002672 RMS(Int)= 0.00714431 Iteration 15 RMS(Cart)= 0.00001758 RMS(Int)= 0.00715128 Iteration 16 RMS(Cart)= 0.00001157 RMS(Int)= 0.00715587 Iteration 17 RMS(Cart)= 0.00000761 RMS(Int)= 0.00715888 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00716087 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00716217 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00716303 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00716360 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643685 -0.449125 0.856836 2 6 0 0.584397 0.254657 0.273090 3 6 0 1.918848 -0.254643 0.849324 4 6 0 2.335987 0.449101 2.143549 5 1 0 3.263891 0.033318 2.544030 6 1 0 2.497161 1.516460 1.969917 7 1 0 1.571536 0.353097 2.919996 8 1 0 -1.571427 -0.033457 0.455865 9 1 0 -0.627683 -1.516508 0.620592 10 1 0 -0.684824 -0.352986 1.945651 11 1 0 1.845152 -1.329655 1.045262 12 1 0 2.704582 -0.139309 0.095952 13 1 0 0.594021 0.139402 -0.815426 14 1 0 0.492338 1.329647 0.461196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531095 0.000000 3 C 2.569913 1.540192 0.000000 4 C 3.367623 2.569920 1.531104 0.000000 5 H 4.283517 3.519353 2.182679 1.092825 0.000000 6 H 3.868770 2.851321 2.174162 1.093334 1.765556 7 H 3.131676 2.826702 2.185785 1.093833 1.762860 8 H 1.092824 2.182658 3.519341 4.283576 5.267371 9 H 1.093332 2.174148 2.851218 3.868638 4.609330 10 H 1.093825 2.185775 2.826785 3.131741 4.012435 11 H 2.646724 2.166978 1.095204 2.147353 2.473220 12 H 3.447582 2.163740 1.094646 2.162116 2.517084 13 H 2.162115 1.094643 2.163754 3.447592 4.292482 14 H 2.147349 1.095200 2.166922 2.646642 3.701374 6 7 8 9 10 6 H 0.000000 7 H 1.764326 0.000000 8 H 4.609556 4.012429 0.000000 9 H 4.558972 3.690427 1.765567 0.000000 10 H 3.690588 2.557159 1.762847 1.764322 0.000000 11 H 3.062755 2.533998 3.701423 2.515984 2.857510 12 H 2.509250 3.082448 4.292435 3.643613 3.867185 13 H 3.643674 3.867115 2.516988 2.509332 3.082440 14 H 2.516039 2.857274 2.473299 3.062752 2.533884 11 12 13 14 11 H 0.000000 12 H 1.748351 0.000000 13 H 2.680600 2.315763 0.000000 14 H 3.040251 2.680533 1.748367 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6733867 4.3051933 3.9352648 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5952149489 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.69D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002488 0.001617 -0.005723 Rot= 1.000000 -0.000126 -0.000001 0.000281 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506280848 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068686 -0.000390583 -0.000395176 2 6 -0.000294478 -0.000387122 0.000912874 3 6 -0.000460745 0.000387630 0.000839585 4 6 0.000238959 0.000390035 -0.000319202 5 1 -0.000015220 0.000009556 -0.000024893 6 1 0.000111861 0.000217663 0.000345159 7 1 0.000030553 -0.000187534 -0.000406503 8 1 0.000028545 -0.000009930 -0.000006543 9 1 -0.000328037 -0.000217597 0.000154522 10 1 0.000271093 0.000187670 -0.000292040 11 1 -0.000517787 -0.000746845 -0.001837695 12 1 0.000720829 0.001108616 0.001446208 13 1 -0.001545327 -0.001108626 0.000466108 14 1 0.001691067 0.000747067 -0.000882402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837695 RMS 0.000682973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180318 RMS 0.000548175 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00280 0.01284 0.03796 0.03966 Eigenvalues --- 0.04074 0.04601 0.04637 0.04666 0.05356 Eigenvalues --- 0.07208 0.07373 0.10084 0.11853 0.12260 Eigenvalues --- 0.12349 0.13707 0.14225 0.15034 0.16261 Eigenvalues --- 0.20607 0.21497 0.27281 0.29009 0.29487 Eigenvalues --- 0.32398 0.33049 0.33266 0.33352 0.33603 Eigenvalues --- 0.33704 0.33893 0.34130 0.34258 0.34933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.16268957D-04 EMin= 2.49669110D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01756311 RMS(Int)= 0.00024801 Iteration 2 RMS(Cart)= 0.00025610 RMS(Int)= 0.00007070 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007070 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89335 -0.00004 0.00000 -0.00023 -0.00023 2.89312 R2 2.06514 -0.00003 0.00000 -0.00001 -0.00001 2.06512 R3 2.06610 0.00017 0.00000 0.00008 0.00008 2.06618 R4 2.06703 -0.00028 0.00000 -0.00042 -0.00042 2.06661 R5 2.91054 -0.00028 0.00000 -0.00252 -0.00252 2.90802 R6 2.06858 -0.00036 0.00000 0.00034 0.00034 2.06892 R7 2.06963 0.00044 0.00000 0.00024 0.00024 2.06987 R8 2.89337 -0.00004 0.00000 0.00001 0.00001 2.89338 R9 2.06964 0.00044 0.00000 0.00022 0.00022 2.06986 R10 2.06858 -0.00036 0.00000 0.00022 0.00022 2.06880 R11 2.06514 -0.00003 0.00000 -0.00009 -0.00009 2.06505 R12 2.06610 0.00017 0.00000 0.00008 0.00008 2.06619 R13 2.06705 -0.00029 0.00000 -0.00050 -0.00050 2.06654 A1 1.94572 -0.00003 0.00000 -0.00114 -0.00114 1.94458 A2 1.93331 0.00067 0.00000 0.00017 0.00017 1.93348 A3 1.94903 -0.00060 0.00000 0.00148 0.00148 1.95051 A4 1.88019 -0.00022 0.00000 -0.00040 -0.00040 1.87979 A5 1.87536 0.00019 0.00000 -0.00048 -0.00048 1.87487 A6 1.87700 -0.00002 0.00000 0.00035 0.00034 1.87735 A7 1.98265 0.00016 0.00000 0.00125 0.00110 1.98376 A8 1.91535 -0.00116 0.00000 -0.02465 -0.02462 1.89073 A9 1.89470 0.00111 0.00000 0.02467 0.02469 1.91939 A10 1.90668 0.00094 0.00000 -0.00050 -0.00064 1.90604 A11 1.91043 -0.00112 0.00000 -0.00119 -0.00136 1.90907 A12 1.84926 0.00003 0.00000 0.00053 0.00070 1.84996 A13 1.98265 0.00016 0.00000 0.00175 0.00161 1.98426 A14 1.91050 -0.00112 0.00000 -0.00226 -0.00244 1.90806 A15 1.90666 0.00095 0.00000 -0.00065 -0.00079 1.90587 A16 1.89469 0.00112 0.00000 0.02481 0.02483 1.91953 A17 1.91534 -0.00116 0.00000 -0.02404 -0.02401 1.89134 A18 1.84923 0.00003 0.00000 0.00047 0.00064 1.84986 A19 1.94574 -0.00003 0.00000 -0.00068 -0.00068 1.94506 A20 1.93332 0.00067 0.00000 -0.00015 -0.00015 1.93317 A21 1.94903 -0.00060 0.00000 0.00118 0.00118 1.95020 A22 1.88016 -0.00022 0.00000 -0.00022 -0.00022 1.87994 A23 1.87536 0.00020 0.00000 -0.00039 -0.00039 1.87497 A24 1.87700 -0.00002 0.00000 0.00023 0.00023 1.87723 D1 3.10017 -0.00043 0.00000 0.01684 0.01685 3.11702 D2 -1.04308 0.00005 0.00000 -0.00137 -0.00127 -1.04435 D3 0.97061 0.00008 0.00000 -0.00037 -0.00047 0.97014 D4 -1.08953 -0.00027 0.00000 0.01569 0.01570 -1.07383 D5 1.05041 0.00020 0.00000 -0.00251 -0.00242 1.04799 D6 3.06409 0.00024 0.00000 -0.00151 -0.00162 3.06248 D7 1.00214 -0.00024 0.00000 0.01723 0.01724 1.01937 D8 -3.14111 0.00023 0.00000 -0.00098 -0.00088 3.14119 D9 -1.12743 0.00027 0.00000 0.00002 -0.00008 -1.12751 D10 -1.50797 -0.00029 0.00000 0.00000 0.00001 -1.50796 D11 0.61289 0.00045 0.00000 0.03147 0.03145 0.64434 D12 2.63053 0.00040 0.00000 0.03041 0.03042 2.66096 D13 2.63050 0.00040 0.00000 0.03143 0.03145 2.66195 D14 -1.53183 0.00113 0.00000 0.06290 0.06289 -1.46893 D15 0.48582 0.00108 0.00000 0.06184 0.06186 0.54768 D16 0.61285 0.00045 0.00000 0.03174 0.03172 0.64457 D17 2.73370 0.00118 0.00000 0.06321 0.06317 2.79687 D18 -1.53184 0.00113 0.00000 0.06214 0.06214 -1.46970 D19 3.09998 -0.00043 0.00000 0.01628 0.01629 3.11627 D20 -1.08973 -0.00027 0.00000 0.01545 0.01547 -1.07426 D21 1.00193 -0.00025 0.00000 0.01643 0.01645 1.01837 D22 0.97033 0.00008 0.00000 0.00002 -0.00009 0.97024 D23 3.06381 0.00024 0.00000 -0.00081 -0.00091 3.06289 D24 -1.12772 0.00027 0.00000 0.00017 0.00007 -1.12765 D25 -1.04330 0.00005 0.00000 -0.00132 -0.00124 -1.04454 D26 1.05017 0.00020 0.00000 -0.00215 -0.00206 1.04811 D27 -3.14136 0.00023 0.00000 -0.00117 -0.00108 3.14075 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.054314 0.001800 NO RMS Displacement 0.017544 0.001200 NO Predicted change in Energy=-2.130446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646474 -0.444840 0.859218 2 6 0 0.583863 0.256165 0.277204 3 6 0 1.916170 -0.255709 0.852557 4 6 0 2.336574 0.444683 2.147550 5 1 0 3.272387 0.036306 2.536973 6 1 0 2.485259 1.514687 1.978843 7 1 0 1.580883 0.336047 2.930504 8 1 0 -1.571603 -0.036965 0.444461 9 1 0 -0.625252 -1.514904 0.635646 10 1 0 -0.698868 -0.335756 1.946102 11 1 0 1.848730 -1.336588 1.016520 12 1 0 2.707774 -0.112136 0.110093 13 1 0 0.581099 0.111955 -0.808078 14 1 0 0.509753 1.337053 0.438242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530972 0.000000 3 C 2.569622 1.538860 0.000000 4 C 3.368920 2.570161 1.531109 0.000000 5 H 4.289969 3.518957 2.182167 1.092780 0.000000 6 H 3.860188 2.845130 2.174094 1.093379 1.765414 7 H 3.140243 2.835566 2.186426 1.093567 1.762356 8 H 1.092817 2.181727 3.518373 4.290261 5.277140 9 H 1.093376 2.174195 2.844547 3.859825 4.605745 10 H 1.093601 2.186548 2.835609 3.140633 4.032174 11 H 2.654430 2.164103 1.095322 2.165675 2.494677 12 H 3.452949 2.162076 1.094761 2.144544 2.496111 13 H 2.144022 1.094825 2.162245 3.453714 4.293963 14 H 2.165461 1.095328 2.164846 2.656188 3.705234 6 7 8 9 10 6 H 0.000000 7 H 1.764298 0.000000 8 H 4.606526 4.032085 0.000000 9 H 4.545094 3.682312 1.765342 0.000000 10 H 3.682917 2.572476 1.762347 1.764399 0.000000 11 H 3.075875 2.555931 3.703370 2.509472 2.890682 12 H 2.487629 3.070093 4.293078 3.654179 3.876358 13 H 3.655190 3.876440 2.495027 2.487226 3.069898 14 H 2.511500 2.891489 2.493993 3.075851 2.555914 11 12 13 14 11 H 0.000000 12 H 1.748957 0.000000 13 H 2.652230 2.327230 0.000000 14 H 3.045591 2.653136 1.749076 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6960505 4.3015699 3.9322062 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5889869057 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001520 0.003271 0.003833 Rot= 1.000000 -0.000269 -0.000004 0.000538 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506492303 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197460 0.001512164 0.001551992 2 6 -0.000277896 -0.002678918 -0.001746590 3 6 0.001435592 0.002636240 -0.001007220 4 6 -0.001092690 -0.001469365 0.001077890 5 1 0.000000416 -0.000009252 -0.000006971 6 1 0.000003332 0.000003951 0.000019942 7 1 -0.000017140 -0.000002939 0.000009893 8 1 -0.000006289 -0.000012154 0.000021373 9 1 0.000011333 -0.000000386 0.000014528 10 1 0.000018865 -0.000003567 0.000001024 11 1 0.000059115 -0.000044373 -0.000007978 12 1 0.000001113 0.000031877 0.000038641 13 1 0.000031331 0.000002618 0.000058031 14 1 0.000030377 0.000034106 -0.000024557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678918 RMS 0.000839446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975084 RMS 0.000422928 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.11D-04 DEPred=-2.13D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.3113D-01 4.6088D-01 Trust test= 9.93D-01 RLast= 1.54D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00280 0.01293 0.03803 0.03964 Eigenvalues --- 0.04081 0.04600 0.04636 0.04668 0.05346 Eigenvalues --- 0.07209 0.07374 0.10119 0.11853 0.12260 Eigenvalues --- 0.12346 0.13715 0.14242 0.15002 0.16265 Eigenvalues --- 0.20619 0.21501 0.27280 0.29008 0.29481 Eigenvalues --- 0.32369 0.33047 0.33269 0.33353 0.33603 Eigenvalues --- 0.33710 0.33894 0.34132 0.34259 0.34933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.27805322D-07 EMin= 2.49958595D-03 Quartic linear search produced a step of 0.01517. Iteration 1 RMS(Cart)= 0.00047178 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89312 0.00006 -0.00000 0.00016 0.00016 2.89328 R2 2.06512 -0.00001 -0.00000 -0.00004 -0.00004 2.06508 R3 2.06618 -0.00000 0.00000 -0.00001 -0.00001 2.06617 R4 2.06661 -0.00000 -0.00001 0.00002 0.00001 2.06662 R5 2.90802 0.00000 -0.00004 0.00001 -0.00003 2.90800 R6 2.06892 -0.00006 0.00001 -0.00015 -0.00014 2.06878 R7 2.06987 0.00003 0.00000 0.00004 0.00005 2.06992 R8 2.89338 -0.00005 0.00000 -0.00010 -0.00010 2.89328 R9 2.06986 0.00004 0.00000 0.00008 0.00008 2.06994 R10 2.06880 -0.00002 0.00000 -0.00003 -0.00003 2.06877 R11 2.06505 0.00000 -0.00000 0.00002 0.00002 2.06507 R12 2.06619 0.00000 0.00000 -0.00001 -0.00001 2.06618 R13 2.06654 0.00002 -0.00001 0.00008 0.00007 2.06661 A1 1.94458 0.00004 -0.00002 0.00039 0.00037 1.94495 A2 1.93348 -0.00001 0.00000 -0.00015 -0.00015 1.93334 A3 1.95051 -0.00003 0.00002 -0.00027 -0.00024 1.95027 A4 1.87979 -0.00000 -0.00001 0.00016 0.00015 1.87994 A5 1.87487 -0.00000 -0.00001 0.00003 0.00003 1.87490 A6 1.87735 0.00000 0.00001 -0.00016 -0.00016 1.87719 A7 1.98376 0.00004 0.00002 0.00012 0.00014 1.98389 A8 1.89073 0.00081 -0.00037 0.00039 0.00001 1.89074 A9 1.91939 -0.00078 0.00037 0.00010 0.00048 1.91987 A10 1.90604 -0.00006 -0.00001 -0.00045 -0.00046 1.90558 A11 1.90907 0.00001 -0.00002 -0.00008 -0.00010 1.90896 A12 1.84996 -0.00001 0.00001 -0.00010 -0.00009 1.84987 A13 1.98426 -0.00008 0.00002 -0.00038 -0.00036 1.98391 A14 1.90806 0.00010 -0.00004 0.00082 0.00078 1.90884 A15 1.90587 0.00000 -0.00001 -0.00015 -0.00017 1.90570 A16 1.91953 -0.00077 0.00038 0.00001 0.00039 1.91991 A17 1.89134 0.00079 -0.00036 -0.00023 -0.00059 1.89074 A18 1.84986 -0.00002 0.00001 -0.00006 -0.00005 1.84981 A19 1.94506 -0.00002 -0.00001 -0.00005 -0.00006 1.94500 A20 1.93317 0.00003 -0.00000 0.00015 0.00015 1.93332 A21 1.95020 -0.00001 0.00002 -0.00001 0.00001 1.95022 A22 1.87994 -0.00000 -0.00000 -0.00000 -0.00001 1.87994 A23 1.87497 0.00001 -0.00001 -0.00003 -0.00003 1.87494 A24 1.87723 -0.00001 0.00000 -0.00006 -0.00006 1.87717 D1 3.11702 -0.00037 0.00026 -0.00022 0.00004 3.11706 D2 -1.04435 0.00017 -0.00002 -0.00043 -0.00045 -1.04479 D3 0.97014 0.00019 -0.00001 -0.00028 -0.00029 0.96985 D4 -1.07383 -0.00035 0.00024 0.00014 0.00038 -1.07345 D5 1.04799 0.00018 -0.00004 -0.00007 -0.00011 1.04788 D6 3.06248 0.00021 -0.00002 0.00008 0.00005 3.06253 D7 1.01937 -0.00037 0.00026 -0.00035 -0.00008 1.01929 D8 3.14119 0.00016 -0.00001 -0.00056 -0.00057 3.14062 D9 -1.12751 0.00018 -0.00000 -0.00041 -0.00041 -1.12792 D10 -1.50796 0.00198 0.00000 0.00000 -0.00000 -1.50796 D11 0.64434 0.00098 0.00048 0.00036 0.00084 0.64518 D12 2.66096 0.00101 0.00046 0.00066 0.00112 2.66207 D13 2.66195 0.00096 0.00048 -0.00026 0.00022 2.66217 D14 -1.46893 -0.00004 0.00095 0.00011 0.00106 -1.46787 D15 0.54768 -0.00001 0.00094 0.00040 0.00134 0.54902 D16 0.64457 0.00099 0.00048 0.00016 0.00064 0.64521 D17 2.79687 -0.00000 0.00096 0.00052 0.00148 2.79835 D18 -1.46970 0.00002 0.00094 0.00082 0.00176 -1.46794 D19 3.11627 -0.00035 0.00025 -0.00001 0.00024 3.11651 D20 -1.07426 -0.00035 0.00023 0.00005 0.00028 -1.07398 D21 1.01837 -0.00034 0.00025 0.00007 0.00032 1.01869 D22 0.97024 0.00017 -0.00000 -0.00082 -0.00082 0.96942 D23 3.06289 0.00017 -0.00001 -0.00076 -0.00077 3.06212 D24 -1.12765 0.00018 0.00000 -0.00074 -0.00074 -1.12840 D25 -1.04454 0.00017 -0.00002 -0.00062 -0.00064 -1.04517 D26 1.04811 0.00018 -0.00003 -0.00056 -0.00059 1.04752 D27 3.14075 0.00018 -0.00002 -0.00054 -0.00056 3.14019 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-2.029941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = -0.0001 ! ! R7 R(2,14) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0934 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.4161 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7804 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.756 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.704 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4222 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5641 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6609 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.331 -DE/DX = 0.0008 ! ! A9 A(1,2,14) 109.9732 -DE/DX = -0.0008 ! ! A10 A(3,2,13) 109.2078 -DE/DX = -0.0001 ! ! A11 A(3,2,14) 109.3815 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.995 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6898 -DE/DX = -0.0001 ! ! A14 A(2,3,11) 109.3238 -DE/DX = 0.0001 ! ! A15 A(2,3,12) 109.1983 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.9808 -DE/DX = -0.0008 ! ! A17 A(4,3,12) 108.3656 -DE/DX = 0.0008 ! ! A18 A(11,3,12) 105.9894 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.444 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7626 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7384 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.7129 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.428 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5574 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.5919 -DE/DX = -0.0004 ! ! D2 D(8,1,2,13) -59.8368 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 55.5848 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.5258 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 60.0455 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.4671 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.4057 -DE/DX = -0.0004 ! ! D8 D(10,1,2,13) 179.9771 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.6014 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -86.3998 -DE/DX = 0.002 ! ! D11 D(1,2,3,11) 36.918 -DE/DX = 0.001 ! ! D12 D(1,2,3,12) 152.4615 -DE/DX = 0.001 ! ! D13 D(13,2,3,4) 152.5185 -DE/DX = 0.001 ! ! D14 D(13,2,3,11) -84.1637 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 31.3797 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 36.9311 -DE/DX = 0.001 ! ! D17 D(14,2,3,11) 160.2489 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -84.2077 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.5493 -DE/DX = -0.0004 ! ! D20 D(2,3,4,6) -61.5507 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.3486 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 55.5909 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.4909 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.6099 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.8475 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.0525 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) 179.9517 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932876 RMS(Int)= 0.00637067 Iteration 2 RMS(Cart)= 0.00005033 RMS(Int)= 0.00637059 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637059 Iteration 1 RMS(Cart)= 0.00614926 RMS(Int)= 0.00419190 Iteration 2 RMS(Cart)= 0.00405141 RMS(Int)= 0.00463928 Iteration 3 RMS(Cart)= 0.00266802 RMS(Int)= 0.00533268 Iteration 4 RMS(Cart)= 0.00175648 RMS(Int)= 0.00590389 Iteration 5 RMS(Cart)= 0.00115616 RMS(Int)= 0.00631573 Iteration 6 RMS(Cart)= 0.00076092 RMS(Int)= 0.00659926 Iteration 7 RMS(Cart)= 0.00050075 RMS(Int)= 0.00679054 Iteration 8 RMS(Cart)= 0.00032952 RMS(Int)= 0.00691826 Iteration 9 RMS(Cart)= 0.00021684 RMS(Int)= 0.00700306 Iteration 10 RMS(Cart)= 0.00014268 RMS(Int)= 0.00705918 Iteration 11 RMS(Cart)= 0.00009389 RMS(Int)= 0.00709623 Iteration 12 RMS(Cart)= 0.00006178 RMS(Int)= 0.00712067 Iteration 13 RMS(Cart)= 0.00004065 RMS(Int)= 0.00713678 Iteration 14 RMS(Cart)= 0.00002675 RMS(Int)= 0.00714739 Iteration 15 RMS(Cart)= 0.00001760 RMS(Int)= 0.00715437 Iteration 16 RMS(Cart)= 0.00001158 RMS(Int)= 0.00715897 Iteration 17 RMS(Cart)= 0.00000762 RMS(Int)= 0.00716199 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00716399 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00716530 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00716616 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00716673 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00716710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635875 -0.432979 0.874223 2 6 0 0.589204 0.247533 0.257487 3 6 0 1.926927 -0.247416 0.835068 4 6 0 2.318036 0.432919 2.149780 5 1 0 3.252975 0.028953 2.545879 6 1 0 2.455346 1.507863 2.004273 7 1 0 1.551786 0.299345 2.918590 8 1 0 -1.565277 -0.029371 0.464937 9 1 0 -0.623781 -1.507973 0.674816 10 1 0 -0.670424 -0.299082 1.959090 11 1 0 1.872889 -1.328292 1.004269 12 1 0 2.716355 -0.097785 0.091504 13 1 0 0.589211 0.097914 -0.826992 14 1 0 0.502924 1.328371 0.412911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531104 0.000000 3 C 2.569809 1.538855 0.000000 4 C 3.332028 2.569825 1.531107 0.000000 5 H 4.258048 3.518550 2.182122 1.092792 0.000000 6 H 3.820933 2.849944 2.174228 1.093403 1.765424 7 H 3.082466 2.830321 2.186491 1.093640 1.762405 8 H 1.092796 2.182087 3.518526 4.258230 5.248740 9 H 1.093398 2.174234 2.849700 3.820584 4.570804 10 H 1.093645 2.186529 2.830606 3.082707 3.980577 11 H 2.666907 2.165353 1.095373 2.147607 2.474533 12 H 3.458678 2.161381 1.094748 2.162592 2.515547 13 H 2.162594 1.094751 2.161291 3.458646 4.298447 14 H 2.147563 1.095360 2.165434 2.667054 3.714945 6 7 8 9 10 6 H 0.000000 7 H 1.764344 0.000000 8 H 4.571439 3.980521 0.000000 9 H 4.510403 3.610264 1.765425 0.000000 10 H 3.610752 2.493386 1.762384 1.764356 0.000000 11 H 3.063174 2.533167 3.714708 2.524714 2.905064 12 H 2.510959 3.083237 4.298431 3.672246 3.872812 13 H 3.672394 3.872532 2.515373 2.511105 3.083268 14 H 2.525193 2.904726 2.474597 3.063153 2.532987 11 12 13 14 11 H 0.000000 12 H 1.748920 0.000000 13 H 2.652434 2.325226 0.000000 14 H 3.047026 2.652641 1.748951 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.3968644 4.3758554 3.9549793 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7148312678 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002268 0.001673 -0.005550 Rot= 1.000000 -0.000113 0.000000 0.000328 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506634093 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046741 -0.000517792 -0.000520079 2 6 -0.000282067 -0.000186932 0.001017594 3 6 -0.000555552 0.000172509 0.000920298 4 6 0.000340768 0.000522396 -0.000395798 5 1 -0.000011069 0.000015010 -0.000031452 6 1 0.000104639 0.000217136 0.000355085 7 1 0.000064134 -0.000178126 -0.000414574 8 1 0.000032517 -0.000016010 -0.000012965 9 1 -0.000329304 -0.000218365 0.000166899 10 1 0.000257208 0.000175800 -0.000326239 11 1 -0.000480235 -0.000708591 -0.001837369 12 1 0.000678930 0.001074564 0.001471295 13 1 -0.001545018 -0.001067948 0.000514658 14 1 0.001678307 0.000716349 -0.000907352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837369 RMS 0.000690731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262839 RMS 0.000552508 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00280 0.01292 0.03796 0.03966 Eigenvalues --- 0.04074 0.04600 0.04636 0.04667 0.05351 Eigenvalues --- 0.07211 0.07373 0.10119 0.11853 0.12261 Eigenvalues --- 0.12348 0.13714 0.14228 0.15004 0.16261 Eigenvalues --- 0.20607 0.21513 0.27279 0.29010 0.29488 Eigenvalues --- 0.32369 0.33048 0.33266 0.33353 0.33602 Eigenvalues --- 0.33706 0.33894 0.34131 0.34258 0.34933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08468734D-04 EMin= 2.49952990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01775890 RMS(Int)= 0.00024476 Iteration 2 RMS(Cart)= 0.00025496 RMS(Int)= 0.00006887 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006887 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89337 -0.00003 0.00000 -0.00012 -0.00012 2.89325 R2 2.06509 -0.00003 0.00000 -0.00007 -0.00007 2.06501 R3 2.06622 0.00018 0.00000 0.00012 0.00012 2.06634 R4 2.06669 -0.00031 0.00000 -0.00050 -0.00050 2.06619 R5 2.90801 -0.00021 0.00000 -0.00228 -0.00228 2.90573 R6 2.06878 -0.00036 0.00000 0.00013 0.00013 2.06891 R7 2.06993 0.00045 0.00000 0.00037 0.00037 2.07030 R8 2.89337 -0.00003 0.00000 -0.00013 -0.00013 2.89324 R9 2.06996 0.00044 0.00000 0.00037 0.00037 2.07033 R10 2.06877 -0.00036 0.00000 0.00014 0.00014 2.06891 R11 2.06508 -0.00003 0.00000 -0.00007 -0.00007 2.06501 R12 2.06623 0.00018 0.00000 0.00012 0.00012 2.06635 R13 2.06668 -0.00031 0.00000 -0.00051 -0.00051 2.06617 A1 1.94494 -0.00004 0.00000 -0.00101 -0.00101 1.94394 A2 1.93335 0.00067 0.00000 0.00024 0.00024 1.93360 A3 1.95027 -0.00058 0.00000 0.00130 0.00130 1.95157 A4 1.87992 -0.00022 0.00000 -0.00033 -0.00033 1.87959 A5 1.87490 0.00019 0.00000 -0.00046 -0.00045 1.87445 A6 1.87720 -0.00003 0.00000 0.00021 0.00021 1.87741 A7 1.98385 0.00027 0.00000 0.00204 0.00190 1.98575 A8 1.91589 -0.00126 0.00000 -0.02398 -0.02395 1.89194 A9 1.89482 0.00116 0.00000 0.02427 0.02428 1.91911 A10 1.90482 0.00092 0.00000 -0.00084 -0.00097 1.90385 A11 1.90984 -0.00115 0.00000 -0.00179 -0.00196 1.90788 A12 1.84982 0.00005 0.00000 0.00032 0.00048 1.85031 A13 1.98387 0.00026 0.00000 0.00201 0.00187 1.98574 A14 1.90972 -0.00113 0.00000 -0.00179 -0.00197 1.90775 A15 1.90494 0.00091 0.00000 -0.00080 -0.00093 1.90401 A16 1.89486 0.00115 0.00000 0.02430 0.02432 1.91919 A17 1.91589 -0.00126 0.00000 -0.02400 -0.02397 1.89192 A18 1.84976 0.00005 0.00000 0.00030 0.00047 1.85023 A19 1.94499 -0.00004 0.00000 -0.00098 -0.00098 1.94402 A20 1.93334 0.00068 0.00000 0.00023 0.00023 1.93357 A21 1.95022 -0.00058 0.00000 0.00127 0.00127 1.95149 A22 1.87991 -0.00022 0.00000 -0.00032 -0.00032 1.87960 A23 1.87494 0.00019 0.00000 -0.00044 -0.00044 1.87450 A24 1.87718 -0.00003 0.00000 0.00020 0.00020 1.87738 D1 3.10541 -0.00039 0.00000 0.01724 0.01726 3.12266 D2 -1.03901 0.00005 0.00000 -0.00038 -0.00029 -1.03930 D3 0.97570 0.00006 0.00000 0.00052 0.00042 0.97613 D4 -1.08512 -0.00024 0.00000 0.01633 0.01634 -1.06878 D5 1.05365 0.00019 0.00000 -0.00129 -0.00121 1.05244 D6 3.06836 0.00021 0.00000 -0.00039 -0.00049 3.06787 D7 1.00764 -0.00020 0.00000 0.01762 0.01764 1.02528 D8 -3.13677 0.00023 0.00000 0.00001 0.00009 -3.13668 D9 -1.12206 0.00025 0.00000 0.00090 0.00080 -1.12126 D10 -1.44514 -0.00048 0.00000 0.00000 0.00001 -1.44513 D11 0.67620 0.00035 0.00000 0.03136 0.03134 0.70754 D12 2.69309 0.00029 0.00000 0.03028 0.03030 2.72339 D13 2.69319 0.00029 0.00000 0.03026 0.03028 2.72347 D14 -1.46866 0.00112 0.00000 0.06162 0.06162 -1.40705 D15 0.54823 0.00106 0.00000 0.06055 0.06057 0.60880 D16 0.67622 0.00036 0.00000 0.03133 0.03132 0.70754 D17 2.79755 0.00119 0.00000 0.06269 0.06266 2.86021 D18 -1.46874 0.00112 0.00000 0.06162 0.06161 -1.40713 D19 3.10486 -0.00038 0.00000 0.01728 0.01730 3.12216 D20 -1.08565 -0.00023 0.00000 0.01639 0.01641 -1.06925 D21 1.00704 -0.00020 0.00000 0.01765 0.01767 1.02471 D22 0.97528 0.00006 0.00000 0.00056 0.00046 0.97574 D23 3.06795 0.00021 0.00000 -0.00033 -0.00043 3.06752 D24 -1.12254 0.00024 0.00000 0.00093 0.00083 -1.12172 D25 -1.03938 0.00004 0.00000 -0.00033 -0.00024 -1.03962 D26 1.05329 0.00019 0.00000 -0.00122 -0.00113 1.05216 D27 -3.13720 0.00023 0.00000 0.00004 0.00013 -3.13708 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.053424 0.001800 NO RMS Displacement 0.017738 0.001200 NO Predicted change in Energy=-2.089278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639400 -0.428434 0.876132 2 6 0 0.588571 0.248742 0.261635 3 6 0 1.924363 -0.248644 0.838371 4 6 0 2.319066 0.428377 2.153638 5 1 0 3.262396 0.032761 2.537989 6 1 0 2.442995 1.505733 2.013581 7 1 0 1.562599 0.281308 2.929258 8 1 0 -1.565973 -0.033109 0.452692 9 1 0 -0.622166 -1.505825 0.690157 10 1 0 -0.685631 -0.281081 1.958551 11 1 0 1.877555 -1.334527 0.975998 12 1 0 2.718799 -0.071019 0.106281 13 1 0 0.576818 0.071128 -0.818618 14 1 0 0.520303 1.334590 0.390168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531041 0.000000 3 C 2.570336 1.537647 0.000000 4 C 3.334466 2.570322 1.531037 0.000000 5 H 4.265968 3.518207 2.181335 1.092754 0.000000 6 H 3.812604 2.843981 2.174383 1.093468 1.765240 7 H 3.093195 2.840071 2.187129 1.093370 1.761868 8 H 1.092758 2.181285 3.518188 4.266112 5.259843 9 H 1.093461 2.174402 2.843815 3.812317 4.568540 10 H 1.093381 2.187197 2.840409 3.093476 4.002645 11 H 2.676946 2.162992 1.095570 2.165548 2.495411 12 H 3.463801 2.159688 1.094822 2.144960 2.493887 13 H 2.144977 1.094821 2.159570 3.463721 4.298908 14 H 2.165485 1.095557 2.163076 2.677050 3.718463 6 7 8 9 10 6 H 0.000000 7 H 1.764307 0.000000 8 H 4.569051 4.002524 0.000000 9 H 4.496237 3.602862 1.765235 0.000000 10 H 3.603337 2.512587 1.761847 1.764327 0.000000 11 H 3.076261 2.554476 3.718256 2.521836 2.940252 12 H 2.489982 3.070853 4.298920 3.682612 3.881389 13 H 3.682670 3.881046 2.493722 2.490130 3.070912 14 H 2.522202 2.939858 2.495407 3.076229 2.554310 11 12 13 14 11 H 0.000000 12 H 1.749444 0.000000 13 H 2.624582 2.337461 0.000000 14 H 3.051150 2.624826 1.749484 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4232840 4.3698184 3.9502001 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6978310885 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001582 0.003292 0.003677 Rot= 1.000000 -0.000251 -0.000001 0.000585 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506840891 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081086 0.001360812 0.001333252 2 6 -0.000251816 -0.002398298 -0.001480511 3 6 0.001243905 0.002385638 -0.000814549 4 6 -0.000921005 -0.001355865 0.000968315 5 1 0.000006562 0.000002813 -0.000001823 6 1 -0.000008680 0.000001921 0.000008121 7 1 -0.000009363 -0.000010496 -0.000003858 8 1 -0.000001398 -0.000004451 -0.000005232 9 1 0.000002014 -0.000004383 0.000012373 10 1 0.000011505 0.000008030 0.000004284 11 1 0.000023083 0.000004399 -0.000006000 12 1 0.000000493 0.000014895 0.000004723 13 1 -0.000016770 -0.000007219 0.000000657 14 1 0.000002556 0.000002203 -0.000019753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398298 RMS 0.000742772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742603 RMS 0.000372691 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-04 DEPred=-2.09D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 9.3113D-01 4.5601D-01 Trust test= 9.90D-01 RLast= 1.52D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00280 0.01309 0.03802 0.03964 Eigenvalues --- 0.04081 0.04599 0.04634 0.04669 0.05341 Eigenvalues --- 0.07210 0.07375 0.10141 0.11854 0.12260 Eigenvalues --- 0.12345 0.13722 0.14245 0.14964 0.16266 Eigenvalues --- 0.20631 0.21501 0.27280 0.29007 0.29483 Eigenvalues --- 0.32367 0.33048 0.33269 0.33353 0.33603 Eigenvalues --- 0.33710 0.33894 0.34132 0.34259 0.34933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83148477D-07 EMin= 2.49726435D-03 Quartic linear search produced a step of 0.01175. Iteration 1 RMS(Cart)= 0.00110943 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 -0.00001 -0.00000 0.00000 0.00000 2.89325 R2 2.06501 0.00000 -0.00000 0.00001 0.00000 2.06502 R3 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 R4 2.06619 0.00000 -0.00001 0.00003 0.00002 2.06621 R5 2.90573 0.00001 -0.00003 0.00003 0.00000 2.90574 R6 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 R7 2.07030 -0.00000 0.00000 -0.00003 -0.00002 2.07028 R8 2.89324 -0.00001 -0.00000 0.00001 0.00001 2.89325 R9 2.07033 -0.00001 0.00000 -0.00005 -0.00005 2.07028 R10 2.06891 -0.00000 0.00000 0.00002 0.00002 2.06894 R11 2.06501 0.00000 -0.00000 0.00001 0.00001 2.06501 R12 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06635 R13 2.06617 0.00001 -0.00001 0.00003 0.00003 2.06620 A1 1.94394 0.00001 -0.00001 0.00007 0.00006 1.94399 A2 1.93360 0.00001 0.00000 -0.00001 -0.00000 1.93359 A3 1.95157 -0.00002 0.00002 -0.00012 -0.00010 1.95147 A4 1.87959 -0.00000 -0.00000 0.00005 0.00004 1.87963 A5 1.87445 0.00001 -0.00001 0.00005 0.00005 1.87449 A6 1.87741 0.00000 0.00000 -0.00005 -0.00004 1.87736 A7 1.98575 -0.00002 0.00002 -0.00009 -0.00007 1.98568 A8 1.89194 0.00070 -0.00028 0.00000 -0.00028 1.89166 A9 1.91911 -0.00069 0.00029 -0.00003 0.00026 1.91937 A10 1.90385 -0.00001 -0.00001 -0.00012 -0.00013 1.90373 A11 1.90788 0.00004 -0.00002 0.00025 0.00023 1.90810 A12 1.85031 -0.00001 0.00001 -0.00002 -0.00001 1.85029 A13 1.98574 -0.00002 0.00002 -0.00007 -0.00005 1.98569 A14 1.90775 0.00006 -0.00002 0.00037 0.00035 1.90810 A15 1.90401 -0.00002 -0.00001 -0.00024 -0.00025 1.90376 A16 1.91919 -0.00070 0.00029 -0.00009 0.00020 1.91938 A17 1.89192 0.00071 -0.00028 0.00003 -0.00025 1.89167 A18 1.85023 -0.00001 0.00001 0.00000 0.00001 1.85024 A19 1.94402 0.00000 -0.00001 0.00006 0.00005 1.94407 A20 1.93357 0.00001 0.00000 0.00003 0.00003 1.93360 A21 1.95149 -0.00002 0.00001 -0.00013 -0.00012 1.95138 A22 1.87960 -0.00000 -0.00000 0.00004 0.00004 1.87963 A23 1.87450 0.00001 -0.00001 0.00004 0.00003 1.87453 A24 1.87738 0.00000 0.00000 -0.00004 -0.00003 1.87735 D1 3.12266 -0.00032 0.00020 0.00169 0.00189 3.12456 D2 -1.03930 0.00016 -0.00000 0.00148 0.00148 -1.03782 D3 0.97613 0.00016 0.00000 0.00144 0.00145 0.97757 D4 -1.06878 -0.00031 0.00019 0.00179 0.00198 -1.06680 D5 1.05244 0.00017 -0.00001 0.00158 0.00157 1.05401 D6 3.06787 0.00017 -0.00001 0.00154 0.00154 3.06940 D7 1.02528 -0.00032 0.00021 0.00165 0.00186 1.02714 D8 -3.13668 0.00016 0.00000 0.00144 0.00145 -3.13524 D9 -1.12126 0.00016 0.00001 0.00140 0.00141 -1.11985 D10 -1.44513 0.00174 0.00000 0.00000 -0.00000 -1.44513 D11 0.70754 0.00086 0.00037 0.00011 0.00048 0.70802 D12 2.72339 0.00087 0.00036 0.00019 0.00054 2.72393 D13 2.72347 0.00087 0.00036 0.00014 0.00050 2.72396 D14 -1.40705 -0.00001 0.00072 0.00025 0.00098 -1.40607 D15 0.60880 -0.00001 0.00071 0.00033 0.00104 0.60984 D16 0.70754 0.00087 0.00037 0.00009 0.00046 0.70800 D17 2.86021 -0.00001 0.00074 0.00020 0.00094 2.86115 D18 -1.40713 -0.00001 0.00072 0.00028 0.00100 -1.40612 D19 3.12216 -0.00031 0.00020 0.00178 0.00198 3.12414 D20 -1.06925 -0.00030 0.00019 0.00189 0.00208 -1.06716 D21 1.02471 -0.00031 0.00021 0.00178 0.00199 1.02670 D22 0.97574 0.00016 0.00001 0.00141 0.00142 0.97715 D23 3.06752 0.00017 -0.00001 0.00153 0.00152 3.06904 D24 -1.12172 0.00016 0.00001 0.00142 0.00142 -1.12029 D25 -1.03962 0.00015 -0.00000 0.00144 0.00144 -1.03818 D26 1.05216 0.00016 -0.00001 0.00156 0.00154 1.05370 D27 -3.13708 0.00016 0.00000 0.00145 0.00145 -3.13563 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003833 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-1.109293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639476 -0.428008 0.876155 2 6 0 0.588629 0.248938 0.261671 3 6 0 1.924276 -0.248875 0.838378 4 6 0 2.319089 0.427964 2.153714 5 1 0 3.263308 0.033525 2.537101 6 1 0 2.441248 1.505594 2.014234 7 1 0 1.563400 0.279280 2.929806 8 1 0 -1.565954 -0.033815 0.451446 9 1 0 -0.621477 -1.505667 0.691811 10 1 0 -0.686539 -0.279102 1.958337 11 1 0 1.877692 -1.334795 0.975579 12 1 0 2.718688 -0.070787 0.106355 13 1 0 0.576761 0.070904 -0.818518 14 1 0 0.520648 1.334843 0.389766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531042 0.000000 3 C 2.570281 1.537649 0.000000 4 C 3.334359 2.570286 1.531044 0.000000 5 H 4.266554 3.518223 2.181379 1.092757 0.000000 6 H 3.811155 2.843037 2.174410 1.093464 1.765264 7 H 3.093607 2.840782 2.187064 1.093385 1.761902 8 H 1.092761 2.181328 3.518192 4.266674 5.260823 9 H 1.093460 2.174400 2.842862 3.810907 4.567905 10 H 1.093392 2.187134 2.841052 3.093851 4.004247 11 H 2.677366 2.163229 1.095544 2.165676 2.496114 12 H 3.463736 2.159514 1.094835 2.144786 2.493194 13 H 2.144775 1.094827 2.159482 3.463721 4.298734 14 H 2.165665 1.095545 2.163236 2.677373 3.718421 6 7 8 9 10 6 H 0.000000 7 H 1.764294 0.000000 8 H 4.568342 4.004142 0.000000 9 H 4.494082 3.601158 1.765265 0.000000 10 H 3.601571 2.513517 1.761889 1.764308 0.000000 11 H 3.076396 2.554020 3.718328 2.521025 2.942037 12 H 2.490372 3.070685 4.298676 3.682166 3.881856 13 H 3.682273 3.881599 2.492991 2.490470 3.070725 14 H 2.521260 2.941657 2.496185 3.076391 2.553925 11 12 13 14 11 H 0.000000 12 H 1.749440 0.000000 13 H 2.624347 2.337375 0.000000 14 H 3.051510 2.624404 1.749470 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4225299 4.3700272 3.9503514 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6981980337 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000016 0.000289 0.000033 Rot= 1.000000 -0.000020 0.000002 0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506841009 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081310 0.001389430 0.001374973 2 6 -0.000272366 -0.002501275 -0.001522834 3 6 0.001300972 0.002500738 -0.000845124 4 6 -0.000953704 -0.001386330 0.000997728 5 1 0.000000544 -0.000000834 -0.000001235 6 1 0.000000491 0.000000075 -0.000000084 7 1 0.000002007 -0.000001588 0.000000128 8 1 0.000001126 -0.000001068 0.000000464 9 1 -0.000000087 -0.000001037 0.000000427 10 1 0.000000108 0.000000956 0.000000124 11 1 0.000001155 0.000001185 0.000001204 12 1 0.000000583 -0.000001145 -0.000000839 13 1 -0.000002353 0.000003470 -0.000005220 14 1 0.000002834 -0.000002576 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501275 RMS 0.000770972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770071 RMS 0.000378428 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 78 out of 101 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= -1.18D-07 DEPred=-1.11D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.40D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00280 0.01354 0.03798 0.03967 Eigenvalues --- 0.04080 0.04598 0.04651 0.04671 0.05336 Eigenvalues --- 0.07213 0.07374 0.10178 0.11810 0.12261 Eigenvalues --- 0.12330 0.13766 0.14245 0.14958 0.16258 Eigenvalues --- 0.20628 0.21487 0.27266 0.29024 0.29478 Eigenvalues --- 0.32379 0.33046 0.33268 0.33355 0.33604 Eigenvalues --- 0.33729 0.33895 0.34131 0.34260 0.34932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.85717568D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10864 -0.10864 Iteration 1 RMS(Cart)= 0.00011752 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.00000 0.00000 0.00001 0.00001 2.89326 R2 2.06502 -0.00000 0.00000 -0.00001 -0.00000 2.06501 R3 2.06634 0.00000 -0.00000 0.00000 0.00000 2.06634 R4 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R5 2.90574 0.00000 0.00000 0.00001 0.00001 2.90574 R6 2.06892 0.00000 0.00000 0.00001 0.00001 2.06894 R7 2.07028 -0.00000 -0.00000 -0.00000 -0.00001 2.07027 R8 2.89325 -0.00000 0.00000 -0.00001 -0.00001 2.89325 R9 2.07028 -0.00000 -0.00001 0.00000 -0.00000 2.07027 R10 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R11 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R12 2.06635 0.00000 -0.00000 0.00000 0.00000 2.06635 R13 2.06620 -0.00000 0.00000 -0.00001 -0.00000 2.06619 A1 1.94399 0.00000 0.00001 -0.00001 0.00000 1.94399 A2 1.93359 0.00000 -0.00000 0.00000 0.00000 1.93360 A3 1.95147 -0.00000 -0.00001 0.00000 -0.00001 1.95146 A4 1.87963 -0.00000 0.00000 -0.00001 -0.00000 1.87963 A5 1.87449 0.00000 0.00001 -0.00000 0.00000 1.87450 A6 1.87736 0.00000 -0.00000 0.00001 0.00000 1.87736 A7 1.98568 0.00001 -0.00001 0.00003 0.00002 1.98570 A8 1.89166 0.00071 -0.00003 0.00004 0.00001 1.89167 A9 1.91937 -0.00070 0.00003 -0.00003 -0.00000 1.91936 A10 1.90373 -0.00002 -0.00001 0.00004 0.00003 1.90375 A11 1.90810 0.00002 0.00002 -0.00006 -0.00003 1.90807 A12 1.85029 -0.00001 -0.00000 -0.00002 -0.00002 1.85027 A13 1.98569 0.00000 -0.00001 -0.00000 -0.00001 1.98568 A14 1.90810 0.00003 0.00004 -0.00002 0.00002 1.90812 A15 1.90376 -0.00002 -0.00003 0.00003 0.00000 1.90376 A16 1.91938 -0.00071 0.00002 -0.00003 -0.00001 1.91937 A17 1.89167 0.00071 -0.00003 0.00003 0.00000 1.89167 A18 1.85024 -0.00001 0.00000 -0.00001 -0.00001 1.85023 A19 1.94407 -0.00000 0.00001 -0.00002 -0.00002 1.94405 A20 1.93360 0.00000 0.00000 0.00000 0.00001 1.93361 A21 1.95138 0.00000 -0.00001 0.00002 0.00001 1.95138 A22 1.87963 0.00000 0.00000 -0.00001 -0.00000 1.87963 A23 1.87453 -0.00000 0.00000 -0.00001 -0.00001 1.87452 A24 1.87735 0.00000 -0.00000 0.00002 0.00001 1.87736 D1 3.12456 -0.00033 0.00021 -0.00003 0.00017 3.12473 D2 -1.03782 0.00016 0.00016 0.00007 0.00023 -1.03759 D3 0.97757 0.00017 0.00016 0.00005 0.00020 0.97778 D4 -1.06680 -0.00033 0.00022 -0.00004 0.00017 -1.06662 D5 1.05401 0.00016 0.00017 0.00006 0.00023 1.05424 D6 3.06940 0.00017 0.00017 0.00004 0.00020 3.06961 D7 1.02714 -0.00033 0.00020 -0.00003 0.00017 1.02731 D8 -3.13524 0.00016 0.00016 0.00007 0.00023 -3.13500 D9 -1.11985 0.00017 0.00015 0.00005 0.00021 -1.11964 D10 -1.44513 0.00177 -0.00000 0.00000 -0.00000 -1.44513 D11 0.70802 0.00087 0.00005 -0.00006 -0.00000 0.70801 D12 2.72393 0.00087 0.00006 -0.00006 0.00000 2.72393 D13 2.72396 0.00087 0.00005 -0.00010 -0.00005 2.72392 D14 -1.40607 -0.00002 0.00011 -0.00016 -0.00005 -1.40612 D15 0.60984 -0.00003 0.00011 -0.00016 -0.00004 0.60980 D16 0.70800 0.00088 0.00005 -0.00006 -0.00001 0.70799 D17 2.86115 -0.00002 0.00010 -0.00012 -0.00002 2.86113 D18 -1.40612 -0.00002 0.00011 -0.00012 -0.00001 -1.40613 D19 3.12414 -0.00033 0.00022 0.00000 0.00022 3.12436 D20 -1.06716 -0.00033 0.00023 -0.00002 0.00021 -1.06695 D21 1.02670 -0.00033 0.00022 0.00002 0.00023 1.02693 D22 0.97715 0.00017 0.00015 0.00005 0.00020 0.97736 D23 3.06904 0.00017 0.00017 0.00003 0.00019 3.06923 D24 -1.12029 0.00017 0.00015 0.00007 0.00022 -1.12007 D25 -1.03818 0.00016 0.00016 0.00006 0.00022 -1.03797 D26 1.05370 0.00016 0.00017 0.00004 0.00020 1.05390 D27 -3.13563 0.00016 0.00016 0.00007 0.00023 -3.13540 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.079598D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3826 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.7868 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.811 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6951 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4006 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7712 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3843 -DE/DX = 0.0007 ! ! A9 A(1,2,14) 109.9716 -DE/DX = -0.0007 ! ! A10 A(3,2,13) 109.0755 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3263 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.014 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7714 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.3259 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.0775 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.9724 -DE/DX = -0.0007 ! ! A17 A(4,3,12) 108.3845 -DE/DX = 0.0007 ! ! A18 A(11,3,12) 106.0109 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3868 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.7872 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8056 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6951 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4025 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.564 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.0238 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -59.4626 -DE/DX = 0.0002 ! ! D3 D(8,1,2,14) 56.0107 -DE/DX = 0.0002 ! ! D4 D(9,1,2,3) -61.123 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 60.3906 -DE/DX = 0.0002 ! ! D6 D(9,1,2,14) 175.8638 -DE/DX = 0.0002 ! ! D7 D(10,1,2,3) 58.8506 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -179.6358 -DE/DX = 0.0002 ! ! D9 D(10,1,2,14) -64.1625 -DE/DX = 0.0002 ! ! D10 D(1,2,3,4) -82.7998 -DE/DX = 0.0018 ! ! D11 D(1,2,3,11) 40.5664 -DE/DX = 0.0009 ! ! D12 D(1,2,3,12) 156.0698 -DE/DX = 0.0009 ! ! D13 D(13,2,3,4) 156.0717 -DE/DX = 0.0009 ! ! D14 D(13,2,3,11) -80.5621 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 34.9413 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 40.5655 -DE/DX = 0.0009 ! ! D17 D(14,2,3,11) 163.9318 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -80.5648 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.0 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -61.1438 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 58.8253 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 55.9867 -DE/DX = 0.0002 ! ! D23 D(11,3,4,6) 175.8428 -DE/DX = 0.0002 ! ! D24 D(11,3,4,7) -64.188 -DE/DX = 0.0002 ! ! D25 D(12,3,4,5) -59.4835 -DE/DX = 0.0002 ! ! D26 D(12,3,4,6) 60.3726 -DE/DX = 0.0002 ! ! D27 D(12,3,4,7) -179.6583 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931036 RMS(Int)= 0.00637135 Iteration 2 RMS(Cart)= 0.00004939 RMS(Int)= 0.00637127 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00637127 Iteration 1 RMS(Cart)= 0.00613746 RMS(Int)= 0.00419307 Iteration 2 RMS(Cart)= 0.00404414 RMS(Int)= 0.00464048 Iteration 3 RMS(Cart)= 0.00266362 RMS(Int)= 0.00533412 Iteration 4 RMS(Cart)= 0.00175387 RMS(Int)= 0.00590567 Iteration 5 RMS(Cart)= 0.00115464 RMS(Int)= 0.00631785 Iteration 6 RMS(Cart)= 0.00076005 RMS(Int)= 0.00660168 Iteration 7 RMS(Cart)= 0.00050028 RMS(Int)= 0.00679319 Iteration 8 RMS(Cart)= 0.00032927 RMS(Int)= 0.00692110 Iteration 9 RMS(Cart)= 0.00021671 RMS(Int)= 0.00700604 Iteration 10 RMS(Cart)= 0.00014263 RMS(Int)= 0.00706225 Iteration 11 RMS(Cart)= 0.00009387 RMS(Int)= 0.00709939 Iteration 12 RMS(Cart)= 0.00006178 RMS(Int)= 0.00712388 Iteration 13 RMS(Cart)= 0.00004066 RMS(Int)= 0.00714003 Iteration 14 RMS(Cart)= 0.00002676 RMS(Int)= 0.00715066 Iteration 15 RMS(Cart)= 0.00001761 RMS(Int)= 0.00715767 Iteration 16 RMS(Cart)= 0.00001159 RMS(Int)= 0.00716228 Iteration 17 RMS(Cart)= 0.00000763 RMS(Int)= 0.00716531 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.00716731 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00716863 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00716949 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717006 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628521 -0.416025 0.890761 2 6 0 0.593637 0.239978 0.242506 3 6 0 1.934807 -0.239942 0.821597 4 6 0 2.300925 0.415989 2.155742 5 1 0 3.244512 0.026413 2.545613 6 1 0 2.410804 1.497683 2.039170 7 1 0 1.535797 0.242199 2.917284 8 1 0 -1.559281 -0.026662 0.470989 9 1 0 -0.618812 -1.497743 0.731041 10 1 0 -0.658491 -0.242044 1.969844 11 1 0 1.901238 -1.325571 0.964825 12 1 0 2.726564 -0.056519 0.088012 13 1 0 0.584712 0.056652 -0.836835 14 1 0 0.512403 1.325591 0.365285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531093 0.000000 3 C 2.570299 1.537663 0.000000 4 C 3.297586 2.570269 1.531088 0.000000 5 H 4.234934 3.518103 2.181399 1.092760 0.000000 6 H 3.770757 2.848143 2.174488 1.093492 1.765274 7 H 3.037157 2.835861 2.187137 1.093421 1.761933 8 H 1.092761 2.181366 3.518105 4.235035 5.232906 9 H 1.093490 2.174483 2.848023 3.770545 4.532218 10 H 1.093430 2.187206 2.836136 3.037385 3.954366 11 H 2.689320 2.163911 1.095551 2.147339 2.476113 12 H 3.468464 2.158970 1.094838 2.163317 2.512957 13 H 2.163318 1.094835 2.158963 3.468433 4.303070 14 H 2.147337 1.095550 2.163873 2.689223 3.729090 6 7 8 9 10 6 H 0.000000 7 H 1.764359 0.000000 8 H 4.532592 3.954258 0.000000 9 H 4.456720 3.528371 1.765273 0.000000 10 H 3.528743 2.438654 1.761925 1.764367 0.000000 11 H 3.063436 2.530523 3.729106 2.536721 2.955725 12 H 2.514411 3.084143 4.303025 3.698940 3.877410 13 H 3.698998 3.877164 2.512777 2.514528 3.084189 14 H 2.536815 2.955296 2.476214 3.063437 2.530431 11 12 13 14 11 H 0.000000 12 H 1.749416 0.000000 13 H 2.624835 2.335739 0.000000 14 H 3.052371 2.624808 1.749437 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1419344 4.4456485 3.9725831 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8266193410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.83D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002319 0.001824 -0.005369 Rot= 1.000000 -0.000138 0.000001 0.000326 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506935707 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030463 -0.000723529 -0.000694233 2 6 -0.000259895 0.000171418 0.001202277 3 6 -0.000692895 -0.000172833 0.001016203 4 6 0.000481353 0.000725141 -0.000497242 5 1 -0.000004492 0.000021961 -0.000039040 6 1 0.000097604 0.000218647 0.000362496 7 1 0.000095495 -0.000169856 -0.000424511 8 1 0.000031500 -0.000022297 -0.000022930 9 1 -0.000330561 -0.000218748 0.000177788 10 1 0.000241585 0.000168791 -0.000360403 11 1 -0.000454831 -0.000674194 -0.001843156 12 1 0.000648014 0.001034328 0.001500226 13 1 -0.001537672 -0.001033774 0.000556248 14 1 0.001654331 0.000674945 -0.000933723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843156 RMS 0.000715782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398292 RMS 0.000565699 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00280 0.01352 0.03790 0.03969 Eigenvalues --- 0.04073 0.04599 0.04651 0.04670 0.05341 Eigenvalues --- 0.07215 0.07373 0.10179 0.11810 0.12261 Eigenvalues --- 0.12331 0.13764 0.14231 0.14960 0.16255 Eigenvalues --- 0.20614 0.21501 0.27265 0.29026 0.29486 Eigenvalues --- 0.32379 0.33047 0.33266 0.33355 0.33602 Eigenvalues --- 0.33725 0.33894 0.34129 0.34259 0.34931 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97545660D-04 EMin= 2.26997587D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01916328 RMS(Int)= 0.00025108 Iteration 2 RMS(Cart)= 0.00026391 RMS(Int)= 0.00006472 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006472 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89335 -0.00002 0.00000 -0.00002 -0.00002 2.89333 R2 2.06502 -0.00003 0.00000 -0.00017 -0.00017 2.06485 R3 2.06640 0.00019 0.00000 0.00023 0.00023 2.06663 R4 2.06628 -0.00034 0.00000 -0.00059 -0.00059 2.06569 R5 2.90576 -0.00013 0.00000 -0.00185 -0.00185 2.90391 R6 2.06894 -0.00036 0.00000 0.00037 0.00037 2.06931 R7 2.07029 0.00044 0.00000 0.00026 0.00026 2.07055 R8 2.89334 -0.00002 0.00000 -0.00031 -0.00031 2.89303 R9 2.07029 0.00044 0.00000 0.00037 0.00037 2.07066 R10 2.06894 -0.00036 0.00000 0.00016 0.00016 2.06910 R11 2.06502 -0.00003 0.00000 -0.00004 -0.00004 2.06497 R12 2.06640 0.00019 0.00000 0.00019 0.00019 2.06659 R13 2.06627 -0.00034 0.00000 -0.00066 -0.00066 2.06560 A1 1.94398 -0.00005 0.00000 -0.00126 -0.00126 1.94272 A2 1.93362 0.00068 0.00000 0.00051 0.00051 1.93413 A3 1.95147 -0.00057 0.00000 0.00128 0.00128 1.95275 A4 1.87961 -0.00022 0.00000 -0.00047 -0.00047 1.87914 A5 1.87450 0.00019 0.00000 -0.00043 -0.00043 1.87407 A6 1.87737 -0.00003 0.00000 0.00032 0.00032 1.87769 A7 1.98564 0.00038 0.00000 0.00317 0.00305 1.98869 A8 1.91681 -0.00140 0.00000 -0.02335 -0.02331 1.89350 A9 1.89434 0.00122 0.00000 0.02346 0.02348 1.91782 A10 1.90300 0.00088 0.00000 -0.00035 -0.00045 1.90255 A11 1.90895 -0.00117 0.00000 -0.00282 -0.00300 1.90595 A12 1.85023 0.00006 0.00000 -0.00023 -0.00008 1.85015 A13 1.98561 0.00037 0.00000 0.00242 0.00229 1.98790 A14 1.90900 -0.00117 0.00000 -0.00174 -0.00192 1.90708 A15 1.90300 0.00088 0.00000 -0.00077 -0.00089 1.90212 A16 1.89435 0.00122 0.00000 0.02339 0.02341 1.91776 A17 1.91681 -0.00140 0.00000 -0.02341 -0.02338 1.89343 A18 1.85019 0.00006 0.00000 0.00008 0.00023 1.85042 A19 1.94404 -0.00005 0.00000 -0.00162 -0.00162 1.94242 A20 1.93363 0.00068 0.00000 0.00053 0.00053 1.93416 A21 1.95139 -0.00057 0.00000 0.00155 0.00155 1.95294 A22 1.87961 -0.00022 0.00000 -0.00048 -0.00048 1.87913 A23 1.87453 0.00019 0.00000 -0.00057 -0.00057 1.87395 A24 1.87737 -0.00003 0.00000 0.00055 0.00055 1.87791 D1 3.11305 -0.00032 0.00000 0.02137 0.02139 3.13444 D2 -1.03178 0.00003 0.00000 0.00560 0.00567 -1.02611 D3 0.98364 0.00003 0.00000 0.00576 0.00566 0.98930 D4 -1.07833 -0.00018 0.00000 0.02029 0.02031 -1.05801 D5 1.06003 0.00018 0.00000 0.00452 0.00459 1.06462 D6 3.07545 0.00017 0.00000 0.00468 0.00458 3.08003 D7 1.01563 -0.00014 0.00000 0.02190 0.02193 1.03756 D8 -3.12920 0.00022 0.00000 0.00614 0.00621 -3.12299 D9 -1.11378 0.00022 0.00000 0.00630 0.00620 -1.10758 D10 -1.38230 -0.00075 0.00000 0.00000 0.00001 -1.38230 D11 0.73903 0.00023 0.00000 0.03052 0.03051 0.76953 D12 2.75496 0.00015 0.00000 0.02923 0.02924 2.78420 D13 2.75495 0.00015 0.00000 0.02831 0.02832 2.78327 D14 -1.40691 0.00112 0.00000 0.05883 0.05882 -1.34808 D15 0.60903 0.00104 0.00000 0.05753 0.05756 0.66659 D16 0.73900 0.00023 0.00000 0.03032 0.03031 0.76931 D17 2.86033 0.00120 0.00000 0.06084 0.06081 2.92114 D18 -1.40692 0.00112 0.00000 0.05955 0.05954 -1.34737 D19 3.11268 -0.00032 0.00000 0.02226 0.02228 3.13496 D20 -1.07866 -0.00018 0.00000 0.02094 0.02096 -1.05769 D21 1.01525 -0.00014 0.00000 0.02304 0.02306 1.03831 D22 0.98322 0.00003 0.00000 0.00582 0.00572 0.98894 D23 3.07507 0.00017 0.00000 0.00450 0.00440 3.07948 D24 -1.11421 0.00022 0.00000 0.00660 0.00651 -1.10770 D25 -1.03216 0.00003 0.00000 0.00536 0.00544 -1.02672 D26 1.05969 0.00018 0.00000 0.00405 0.00413 1.06381 D27 -3.12959 0.00022 0.00000 0.00615 0.00623 -3.12336 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.051361 0.001800 NO RMS Displacement 0.019140 0.001200 NO Predicted change in Energy=-2.032621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633116 -0.410774 0.891956 2 6 0 0.592971 0.240961 0.246843 3 6 0 1.932457 -0.241499 0.825118 4 6 0 2.302812 0.410896 2.159641 5 1 0 3.257156 0.033173 2.534644 6 1 0 2.395020 1.495057 2.049935 7 1 0 1.550868 0.219430 2.929527 8 1 0 -1.560214 -0.032387 0.454644 9 1 0 -0.617184 -1.494936 0.749375 10 1 0 -0.677643 -0.219744 1.967331 11 1 0 1.906218 -1.331138 0.937646 12 1 0 2.728416 -0.031327 0.103223 13 1 0 0.572402 0.031746 -0.827820 14 1 0 0.530132 1.330542 0.343770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531085 0.000000 3 C 2.572020 1.536682 0.000000 4 C 3.301793 2.571231 1.530926 0.000000 5 H 4.246143 3.517824 2.180080 1.092737 0.000000 6 H 3.760680 2.840999 2.174803 1.093592 1.765029 7 H 3.052645 2.848653 2.187831 1.093070 1.761261 8 H 1.092670 2.180392 3.518484 4.245760 5.247642 9 H 1.093613 2.174937 2.842096 3.761305 4.531314 10 H 1.093118 2.187873 2.849165 3.052507 3.983522 11 H 2.701365 2.161787 1.095748 2.164542 2.497355 12 H 3.473612 2.157520 1.094923 2.146056 2.489083 13 H 2.146329 1.095032 2.157919 3.473182 4.302798 14 H 2.164680 1.095687 2.160908 2.699172 3.730918 6 7 8 9 10 6 H 0.000000 7 H 1.764510 0.000000 8 H 4.530112 3.983376 0.000000 9 H 4.439018 3.520307 1.764999 0.000000 10 H 3.519747 2.466770 1.761322 1.764422 0.000000 11 H 3.076279 2.549142 3.733121 2.535711 2.995294 12 H 2.496135 3.072050 4.303004 3.708464 3.887368 13 H 3.707383 3.887194 2.489353 2.496681 3.072251 14 H 2.532957 2.993762 2.497883 3.076390 2.549129 11 12 13 14 11 H 0.000000 12 H 1.749794 0.000000 13 H 2.598728 2.349301 0.000000 14 H 3.054643 2.597114 1.749652 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1749545 4.4356798 3.9650701 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7922618280 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.65D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001540 0.003613 0.003553 Rot= 1.000000 -0.000254 0.000012 0.000692 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507138618 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041040 0.001099061 0.001033451 2 6 -0.000206246 -0.001932150 -0.001232436 3 6 0.000911053 0.001916529 -0.000668248 4 6 -0.000619964 -0.001147440 0.000753488 5 1 0.000007998 0.000014579 0.000019392 6 1 -0.000023710 -0.000002759 0.000018277 7 1 -0.000061800 0.000000064 -0.000011454 8 1 -0.000026661 0.000018142 -0.000019641 9 1 0.000004822 0.000014327 0.000018310 10 1 0.000027022 0.000004661 0.000016085 11 1 0.000017474 -0.000012063 -0.000024475 12 1 -0.000019061 0.000038479 0.000027506 13 1 0.000006433 -0.000066212 0.000104366 14 1 -0.000058400 0.000054783 -0.000034623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932150 RMS 0.000594133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416379 RMS 0.000305012 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-04 DEPred=-2.03D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 9.3113D-01 4.5434D-01 Trust test= 9.98D-01 RLast= 1.51D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00280 0.01335 0.03798 0.03968 Eigenvalues --- 0.04078 0.04599 0.04651 0.04672 0.05330 Eigenvalues --- 0.07213 0.07378 0.10276 0.11812 0.12261 Eigenvalues --- 0.12328 0.13804 0.14249 0.14911 0.16258 Eigenvalues --- 0.20683 0.21476 0.27265 0.29028 0.29488 Eigenvalues --- 0.32347 0.33045 0.33272 0.33357 0.33599 Eigenvalues --- 0.33735 0.33896 0.34131 0.34260 0.34932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.79445866D-07 EMin= 2.28082854D-03 Quartic linear search produced a step of 0.02051. Iteration 1 RMS(Cart)= 0.00086157 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89333 -0.00008 -0.00000 -0.00013 -0.00013 2.89320 R2 2.06485 0.00004 -0.00000 0.00011 0.00010 2.06495 R3 2.06663 -0.00002 0.00000 -0.00006 -0.00006 2.06657 R4 2.06569 0.00002 -0.00001 0.00008 0.00007 2.06576 R5 2.90391 -0.00003 -0.00004 -0.00007 -0.00011 2.90380 R6 2.06931 -0.00009 0.00001 -0.00024 -0.00023 2.06908 R7 2.07055 0.00005 0.00001 0.00007 0.00008 2.07063 R8 2.89303 0.00003 -0.00001 0.00016 0.00015 2.89318 R9 2.07066 0.00001 0.00001 -0.00006 -0.00005 2.07061 R10 2.06910 -0.00002 0.00000 -0.00005 -0.00004 2.06906 R11 2.06497 0.00001 -0.00000 -0.00000 -0.00000 2.06497 R12 2.06659 -0.00001 0.00000 -0.00003 -0.00003 2.06656 R13 2.06560 0.00003 -0.00001 0.00015 0.00013 2.06574 A1 1.94272 -0.00000 -0.00003 0.00020 0.00017 1.94289 A2 1.93413 0.00001 0.00001 -0.00007 -0.00006 1.93406 A3 1.95275 -0.00004 0.00003 -0.00024 -0.00022 1.95253 A4 1.87914 0.00001 -0.00001 0.00016 0.00015 1.87930 A5 1.87407 0.00002 -0.00001 0.00010 0.00009 1.87416 A6 1.87769 0.00000 0.00001 -0.00013 -0.00012 1.87757 A7 1.98869 -0.00013 0.00006 -0.00087 -0.00081 1.98787 A8 1.89350 0.00060 -0.00048 -0.00012 -0.00060 1.89291 A9 1.91782 -0.00056 0.00048 0.00001 0.00049 1.91831 A10 1.90255 -0.00001 -0.00001 -0.00056 -0.00057 1.90198 A11 1.90595 0.00013 -0.00006 0.00119 0.00113 1.90708 A12 1.85015 -0.00001 -0.00000 0.00042 0.00042 1.85057 A13 1.98790 -0.00001 0.00005 -0.00015 -0.00011 1.98779 A14 1.90708 0.00003 -0.00004 0.00033 0.00028 1.90737 A15 1.90212 -0.00002 -0.00002 -0.00035 -0.00037 1.90175 A16 1.91776 -0.00056 0.00048 -0.00002 0.00046 1.91822 A17 1.89343 0.00057 -0.00048 0.00002 -0.00046 1.89298 A18 1.85042 -0.00000 0.00000 0.00018 0.00019 1.85061 A19 1.94242 0.00005 -0.00003 0.00053 0.00049 1.94291 A20 1.93416 0.00002 0.00001 -0.00002 -0.00001 1.93415 A21 1.95294 -0.00007 0.00003 -0.00053 -0.00050 1.95244 A22 1.87913 -0.00001 -0.00001 0.00015 0.00014 1.87927 A23 1.87395 0.00002 -0.00001 0.00020 0.00019 1.87414 A24 1.87791 0.00000 0.00001 -0.00031 -0.00030 1.87761 D1 3.13444 -0.00023 0.00044 0.00053 0.00097 3.13541 D2 -1.02611 0.00010 0.00012 -0.00085 -0.00074 -1.02685 D3 0.98930 0.00012 0.00012 -0.00041 -0.00030 0.98900 D4 -1.05801 -0.00022 0.00042 0.00081 0.00123 -1.05678 D5 1.06462 0.00011 0.00009 -0.00057 -0.00047 1.06415 D6 3.08003 0.00013 0.00009 -0.00013 -0.00004 3.07999 D7 1.03756 -0.00023 0.00045 0.00044 0.00089 1.03845 D8 -3.12299 0.00010 0.00013 -0.00095 -0.00082 -3.12381 D9 -1.10758 0.00012 0.00013 -0.00051 -0.00038 -1.10796 D10 -1.38230 0.00142 0.00000 0.00000 -0.00000 -1.38230 D11 0.76953 0.00071 0.00063 0.00012 0.00074 0.77028 D12 2.78420 0.00071 0.00060 0.00032 0.00092 2.78513 D13 2.78327 0.00074 0.00058 0.00115 0.00173 2.78500 D14 -1.34808 0.00003 0.00121 0.00127 0.00247 -1.34561 D15 0.66659 0.00004 0.00118 0.00147 0.00265 0.66924 D16 0.76931 0.00069 0.00062 0.00030 0.00092 0.77023 D17 2.92114 -0.00002 0.00125 0.00042 0.00167 2.92281 D18 -1.34737 -0.00001 0.00122 0.00063 0.00185 -1.34553 D19 3.13496 -0.00026 0.00046 -0.00025 0.00021 3.13517 D20 -1.05769 -0.00023 0.00043 0.00027 0.00070 -1.05700 D21 1.03831 -0.00027 0.00047 -0.00051 -0.00003 1.03828 D22 0.98894 0.00013 0.00012 -0.00056 -0.00044 0.98850 D23 3.07948 0.00015 0.00009 -0.00004 0.00005 3.07952 D24 -1.10770 0.00012 0.00013 -0.00081 -0.00068 -1.10838 D25 -1.02672 0.00012 0.00011 -0.00078 -0.00067 -1.02739 D26 1.06381 0.00014 0.00008 -0.00026 -0.00018 1.06364 D27 -3.12336 0.00011 0.00013 -0.00103 -0.00090 -3.12427 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002463 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-4.659701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632599 -0.410429 0.892231 2 6 0 0.593034 0.241559 0.246668 3 6 0 1.932203 -0.241611 0.824927 4 6 0 2.302602 0.410425 2.159708 5 1 0 3.256793 0.032735 2.535132 6 1 0 2.394553 1.494630 2.050366 7 1 0 1.550095 0.218830 2.929111 8 1 0 -1.560079 -0.032862 0.454886 9 1 0 -0.615917 -1.494653 0.750453 10 1 0 -0.676882 -0.218757 1.967540 11 1 0 1.906045 -1.331313 0.936588 12 1 0 2.728170 -0.030601 0.103320 13 1 0 0.572322 0.030779 -0.827563 14 1 0 0.529954 1.331268 0.342467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531018 0.000000 3 C 2.571233 1.536624 0.000000 4 C 3.300864 2.571159 1.531008 0.000000 5 H 4.245337 3.517995 2.180505 1.092736 0.000000 6 H 3.759545 2.840596 2.174856 1.093578 1.765104 7 H 3.051066 2.848154 2.187602 1.093141 1.761439 8 H 1.092725 2.180495 3.518032 4.245378 5.247284 9 H 1.093581 2.174808 2.840525 3.759398 4.529446 10 H 1.093155 2.187687 2.848405 3.051250 3.982362 11 H 2.700872 2.161924 1.095721 2.164932 2.498098 12 H 3.472955 2.157180 1.094899 2.145773 2.489410 13 H 2.145738 1.094911 2.157359 3.473009 4.302802 14 H 2.165013 1.095730 2.161717 2.700481 3.732240 6 7 8 9 10 6 H 0.000000 7 H 1.764361 0.000000 8 H 4.529670 3.982252 0.000000 9 H 4.437175 3.517696 1.765116 0.000000 10 H 3.517992 2.464859 1.761453 1.764349 0.000000 11 H 3.076540 2.549469 3.732563 2.534091 2.995355 12 H 2.495719 3.071672 4.302637 3.707445 3.886527 13 H 3.707541 3.886387 2.489148 2.495794 3.071706 14 H 2.533838 2.994818 2.498346 3.076573 2.549489 11 12 13 14 11 H 0.000000 12 H 1.749880 0.000000 13 H 2.597372 2.349041 0.000000 14 H 3.055478 2.596927 1.749868 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1704163 4.4376595 3.9665540 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8004446149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.65D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000003 0.000451 0.000029 Rot= 1.000000 -0.000053 -0.000009 0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507139083 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047634 0.001186269 0.001105685 2 6 -0.000252079 -0.002146356 -0.001224334 3 6 0.001060970 0.002158705 -0.000669806 4 6 -0.000756724 -0.001193312 0.000797692 5 1 -0.000002356 0.000002147 -0.000000834 6 1 -0.000002087 -0.000000494 -0.000001472 7 1 -0.000001071 0.000002143 -0.000002211 8 1 -0.000002590 0.000000268 -0.000000222 9 1 -0.000001458 0.000003248 -0.000000393 10 1 -0.000002553 0.000000595 -0.000002818 11 1 -0.000004904 -0.000002161 -0.000006385 12 1 0.000011744 -0.000006471 0.000001818 13 1 0.000009576 -0.000002037 0.000003746 14 1 -0.000008833 -0.000002545 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158705 RMS 0.000648610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464847 RMS 0.000313264 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 79 out of 101 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= -4.66D-07 DEPred=-4.66D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.05D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00228 0.00280 0.01334 0.03759 0.04015 Eigenvalues --- 0.04066 0.04599 0.04639 0.04673 0.05305 Eigenvalues --- 0.07221 0.07376 0.10236 0.11672 0.12252 Eigenvalues --- 0.12315 0.13908 0.14244 0.14958 0.16135 Eigenvalues --- 0.20963 0.21520 0.27280 0.29085 0.29626 Eigenvalues --- 0.32434 0.33025 0.33267 0.33366 0.33578 Eigenvalues --- 0.33746 0.33909 0.34133 0.34274 0.34911 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.34268527D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00008 -0.00008 Iteration 1 RMS(Cart)= 0.00009685 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89320 0.00000 -0.00000 -0.00000 -0.00000 2.89320 R2 2.06495 0.00000 0.00000 0.00001 0.00001 2.06496 R3 2.06657 -0.00000 -0.00000 -0.00001 -0.00001 2.06656 R4 2.06576 -0.00000 0.00000 -0.00001 -0.00001 2.06576 R5 2.90380 0.00001 -0.00000 0.00002 0.00002 2.90382 R6 2.06908 -0.00000 -0.00000 -0.00001 -0.00001 2.06907 R7 2.07063 -0.00000 0.00000 -0.00000 -0.00000 2.07063 R8 2.89318 0.00000 0.00000 -0.00001 -0.00001 2.89318 R9 2.07061 0.00000 -0.00000 0.00001 0.00001 2.07062 R10 2.06906 0.00001 -0.00000 0.00002 0.00002 2.06908 R11 2.06497 -0.00000 -0.00000 -0.00001 -0.00001 2.06496 R12 2.06656 -0.00000 -0.00000 0.00000 0.00000 2.06656 R13 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 A1 1.94289 0.00000 0.00000 -0.00002 -0.00002 1.94288 A2 1.93406 0.00000 -0.00000 0.00002 0.00002 1.93409 A3 1.95253 0.00000 -0.00000 0.00001 0.00001 1.95255 A4 1.87930 -0.00000 0.00000 -0.00001 -0.00001 1.87929 A5 1.87416 -0.00000 0.00000 -0.00002 -0.00002 1.87414 A6 1.87757 -0.00000 -0.00000 0.00001 0.00001 1.87758 A7 1.98787 0.00002 -0.00000 0.00006 0.00006 1.98793 A8 1.89291 0.00059 -0.00000 0.00002 0.00002 1.89293 A9 1.91831 -0.00059 0.00000 -0.00006 -0.00006 1.91825 A10 1.90198 -0.00003 -0.00000 -0.00011 -0.00011 1.90187 A11 1.90708 0.00003 0.00000 0.00008 0.00008 1.90715 A12 1.85057 -0.00000 0.00000 0.00001 0.00001 1.85058 A13 1.98779 0.00001 -0.00000 0.00008 0.00008 1.98787 A14 1.90737 0.00001 0.00000 -0.00009 -0.00009 1.90728 A15 1.90175 -0.00001 -0.00000 0.00007 0.00007 1.90182 A16 1.91822 -0.00058 0.00000 0.00002 0.00002 1.91824 A17 1.89298 0.00058 -0.00000 -0.00003 -0.00003 1.89295 A18 1.85061 -0.00000 0.00000 -0.00006 -0.00006 1.85055 A19 1.94291 0.00000 0.00000 0.00002 0.00002 1.94293 A20 1.93415 -0.00000 -0.00000 -0.00003 -0.00003 1.93412 A21 1.95244 -0.00000 -0.00000 0.00000 0.00000 1.95244 A22 1.87927 0.00000 0.00000 0.00001 0.00001 1.87928 A23 1.87414 0.00000 0.00000 0.00003 0.00003 1.87417 A24 1.87761 0.00000 -0.00000 -0.00002 -0.00002 1.87759 D1 3.13541 -0.00027 0.00000 0.00013 0.00013 3.13554 D2 -1.02685 0.00013 -0.00000 0.00004 0.00004 -1.02681 D3 0.98900 0.00014 -0.00000 0.00003 0.00003 0.98903 D4 -1.05678 -0.00027 0.00000 0.00012 0.00012 -1.05667 D5 1.06415 0.00013 -0.00000 0.00003 0.00003 1.06418 D6 3.07999 0.00014 -0.00000 0.00002 0.00002 3.08001 D7 1.03845 -0.00027 0.00000 0.00015 0.00015 1.03860 D8 -3.12381 0.00013 -0.00000 0.00006 0.00006 -3.12375 D9 -1.10796 0.00014 -0.00000 0.00005 0.00005 -1.10791 D10 -1.38230 0.00146 -0.00000 0.00000 -0.00000 -1.38230 D11 0.77028 0.00073 0.00000 0.00001 0.00001 0.77029 D12 2.78513 0.00072 0.00000 -0.00007 -0.00007 2.78506 D13 2.78500 0.00072 0.00000 0.00001 0.00001 2.78501 D14 -1.34561 -0.00002 0.00000 0.00003 0.00003 -1.34558 D15 0.66924 -0.00002 0.00000 -0.00006 -0.00006 0.66919 D16 0.77023 0.00072 0.00000 0.00003 0.00003 0.77026 D17 2.92281 -0.00001 0.00000 0.00004 0.00004 2.92285 D18 -1.34553 -0.00002 0.00000 -0.00004 -0.00004 -1.34557 D19 3.13517 -0.00028 0.00000 0.00000 0.00000 3.13517 D20 -1.05700 -0.00028 0.00000 0.00000 0.00000 -1.05699 D21 1.03828 -0.00028 -0.00000 -0.00004 -0.00004 1.03824 D22 0.98850 0.00014 -0.00000 0.00005 0.00005 0.98855 D23 3.07952 0.00014 0.00000 0.00005 0.00005 3.07958 D24 -1.10838 0.00014 -0.00000 0.00000 0.00000 -1.10838 D25 -1.02739 0.00014 -0.00000 0.00013 0.00013 -1.02726 D26 1.06364 0.00014 -0.00000 0.00013 0.00013 1.06377 D27 -3.12427 0.00014 -0.00000 0.00008 0.00008 -3.12419 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.488583D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.3197 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8137 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8719 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6757 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3815 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5769 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8966 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.4555 -DE/DX = 0.0006 ! ! A9 A(1,2,14) 109.9111 -DE/DX = -0.0006 ! ! A10 A(3,2,13) 108.9756 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2674 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0299 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8921 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2841 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9623 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.906 -DE/DX = -0.0006 ! ! A17 A(4,3,12) 108.4596 -DE/DX = 0.0006 ! ! A18 A(11,3,12) 106.0324 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3205 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8185 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8666 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6742 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3804 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5792 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.6457 -DE/DX = -0.0003 ! ! D2 D(8,1,2,13) -58.834 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 56.6655 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -60.5493 -DE/DX = -0.0003 ! ! D5 D(9,1,2,13) 60.971 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 176.4705 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 59.4987 -DE/DX = -0.0003 ! ! D8 D(10,1,2,13) -178.9809 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -63.4815 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -79.1999 -DE/DX = 0.0015 ! ! D11 D(1,2,3,11) 44.1337 -DE/DX = 0.0007 ! ! D12 D(1,2,3,12) 159.5762 -DE/DX = 0.0007 ! ! D13 D(13,2,3,4) 159.5687 -DE/DX = 0.0007 ! ! D14 D(13,2,3,11) -77.0977 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 38.3447 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 44.131 -DE/DX = 0.0007 ! ! D17 D(14,2,3,11) 167.4646 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -77.093 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.6318 -DE/DX = -0.0003 ! ! D20 D(2,3,4,6) -60.5614 -DE/DX = -0.0003 ! ! D21 D(2,3,4,7) 59.4892 -DE/DX = -0.0003 ! ! D22 D(11,3,4,5) 56.637 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 176.4438 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -63.5056 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -58.8649 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 60.9419 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -179.0075 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928503 RMS(Int)= 0.00637202 Iteration 2 RMS(Cart)= 0.00004847 RMS(Int)= 0.00637194 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637194 Iteration 1 RMS(Cart)= 0.00612117 RMS(Int)= 0.00419433 Iteration 2 RMS(Cart)= 0.00403390 RMS(Int)= 0.00464176 Iteration 3 RMS(Cart)= 0.00265727 RMS(Int)= 0.00533566 Iteration 4 RMS(Cart)= 0.00174999 RMS(Int)= 0.00590757 Iteration 5 RMS(Cart)= 0.00115229 RMS(Int)= 0.00632011 Iteration 6 RMS(Cart)= 0.00075865 RMS(Int)= 0.00660424 Iteration 7 RMS(Cart)= 0.00049945 RMS(Int)= 0.00679600 Iteration 8 RMS(Cart)= 0.00032879 RMS(Int)= 0.00692410 Iteration 9 RMS(Cart)= 0.00021644 RMS(Int)= 0.00700919 Iteration 10 RMS(Cart)= 0.00014248 RMS(Int)= 0.00706552 Iteration 11 RMS(Cart)= 0.00009379 RMS(Int)= 0.00710273 Iteration 12 RMS(Cart)= 0.00006174 RMS(Int)= 0.00712728 Iteration 13 RMS(Cart)= 0.00004064 RMS(Int)= 0.00714347 Iteration 14 RMS(Cart)= 0.00002675 RMS(Int)= 0.00715413 Iteration 15 RMS(Cart)= 0.00001761 RMS(Int)= 0.00716116 Iteration 16 RMS(Cart)= 0.00001159 RMS(Int)= 0.00716578 Iteration 17 RMS(Cart)= 0.00000763 RMS(Int)= 0.00716883 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.00717084 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00717216 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00717302 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717360 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621570 -0.398209 0.906494 2 6 0 0.597691 0.232233 0.228193 3 6 0 1.942463 -0.232222 0.808837 4 6 0 2.284693 0.398181 2.161459 5 1 0 3.238359 0.025789 2.543443 6 1 0 2.363602 1.485479 2.074681 7 1 0 1.523739 0.181549 2.915819 8 1 0 -1.553483 -0.026021 0.473973 9 1 0 -0.612321 -1.485524 0.789742 10 1 0 -0.649200 -0.181409 1.977614 11 1 0 1.929792 -1.321529 0.926683 12 1 0 2.735344 -0.015619 0.085475 13 1 0 0.580509 0.015769 -0.844967 14 1 0 0.520676 1.321532 0.318389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531061 0.000000 3 C 2.571255 1.536645 0.000000 4 C 3.264281 2.571192 1.531050 0.000000 5 H 4.214074 3.517972 2.180544 1.092734 0.000000 6 H 3.718089 2.845801 2.174906 1.093606 1.765116 7 H 2.995973 2.843144 2.187672 1.093178 1.761489 8 H 1.092732 2.180517 3.517996 4.214161 5.219879 9 H 1.093605 2.174893 2.845707 3.717881 4.493024 10 H 1.093189 2.187764 2.843473 2.996239 3.933981 11 H 2.713370 2.162535 1.095736 2.146631 2.478210 12 H 3.476969 2.156700 1.094911 2.164261 2.509252 13 H 2.164252 1.094908 2.156731 3.476935 4.306459 14 H 2.146649 1.095737 2.162446 2.713160 3.743744 6 7 8 9 10 6 H 0.000000 7 H 1.764402 0.000000 8 H 4.493379 3.933827 0.000000 9 H 4.397050 3.444138 1.765120 0.000000 10 H 3.444548 2.394500 1.761480 1.764402 0.000000 11 H 3.063557 2.526021 3.743861 2.551075 3.009240 12 H 2.519609 3.085078 4.306399 3.723368 3.881083 13 H 3.723414 3.880808 2.509038 2.519722 3.085129 14 H 2.551042 3.008711 2.478355 3.063564 2.525960 11 12 13 14 11 H 0.000000 12 H 1.749841 0.000000 13 H 2.597629 2.347343 0.000000 14 H 3.056371 2.597494 1.749855 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9069692 4.5144587 3.9882740 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9310942881 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.00D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002223 0.001977 -0.005145 Rot= 1.000000 -0.000154 -0.000003 0.000344 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507175795 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003765 -0.000989130 -0.000905029 2 6 -0.000224781 0.000636154 0.001416151 3 6 -0.000870578 -0.000633265 0.001136067 4 6 0.000656286 0.000988788 -0.000621216 5 1 0.000001240 0.000029532 -0.000044698 6 1 0.000088395 0.000217219 0.000371983 7 1 0.000124240 -0.000160799 -0.000430792 8 1 0.000030569 -0.000029563 -0.000031980 9 1 -0.000331992 -0.000217188 0.000190033 10 1 0.000230027 0.000160684 -0.000393935 11 1 -0.000425630 -0.000637347 -0.001847528 12 1 0.000619183 0.000992795 0.001526244 13 1 -0.001532833 -0.000994364 0.000596006 14 1 0.001632109 0.000636484 -0.000961307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847528 RMS 0.000767513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562317 RMS 0.000590685 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00280 0.01333 0.03749 0.04014 Eigenvalues --- 0.04064 0.04599 0.04639 0.04673 0.05311 Eigenvalues --- 0.07224 0.07375 0.10237 0.11671 0.12252 Eigenvalues --- 0.12316 0.13904 0.14230 0.14960 0.16129 Eigenvalues --- 0.20938 0.21541 0.27279 0.29087 0.29634 Eigenvalues --- 0.32432 0.33026 0.33265 0.33365 0.33577 Eigenvalues --- 0.33743 0.33909 0.34132 0.34273 0.34910 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96901740D-04 EMin= 2.28168599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02013822 RMS(Int)= 0.00026625 Iteration 2 RMS(Cart)= 0.00028320 RMS(Int)= 0.00006559 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006559 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89329 -0.00001 0.00000 -0.00023 -0.00023 2.89306 R2 2.06496 -0.00002 0.00000 0.00000 0.00000 2.06497 R3 2.06661 0.00019 0.00000 0.00012 0.00012 2.06673 R4 2.06583 -0.00036 0.00000 -0.00066 -0.00066 2.06516 R5 2.90384 -0.00004 0.00000 -0.00146 -0.00146 2.90238 R6 2.06908 -0.00036 0.00000 0.00001 0.00001 2.06908 R7 2.07064 0.00044 0.00000 0.00035 0.00035 2.07099 R8 2.89327 -0.00001 0.00000 -0.00025 -0.00025 2.89302 R9 2.07064 0.00044 0.00000 0.00048 0.00048 2.07112 R10 2.06908 -0.00036 0.00000 0.00025 0.00025 2.06933 R11 2.06497 -0.00002 0.00000 -0.00014 -0.00014 2.06482 R12 2.06662 0.00019 0.00000 0.00021 0.00021 2.06683 R13 2.06581 -0.00035 0.00000 -0.00061 -0.00061 2.06520 A1 1.94287 -0.00006 0.00000 -0.00150 -0.00150 1.94137 A2 1.93410 0.00068 0.00000 0.00088 0.00088 1.93498 A3 1.95255 -0.00056 0.00000 0.00123 0.00123 1.95378 A4 1.87927 -0.00022 0.00000 -0.00048 -0.00048 1.87879 A5 1.87415 0.00018 0.00000 -0.00050 -0.00050 1.87365 A6 1.87758 -0.00003 0.00000 0.00033 0.00033 1.87791 A7 1.98783 0.00050 0.00000 0.00364 0.00350 1.99133 A8 1.91806 -0.00156 0.00000 -0.02314 -0.02311 1.89495 A9 1.89326 0.00130 0.00000 0.02259 0.02259 1.91585 A10 1.90111 0.00084 0.00000 -0.00205 -0.00215 1.89896 A11 1.90804 -0.00119 0.00000 -0.00124 -0.00143 1.90661 A12 1.85055 0.00008 0.00000 0.00011 0.00026 1.85080 A13 1.98777 0.00050 0.00000 0.00378 0.00365 1.99142 A14 1.90816 -0.00120 0.00000 -0.00265 -0.00285 1.90531 A15 1.90106 0.00084 0.00000 -0.00045 -0.00054 1.90052 A16 1.89325 0.00130 0.00000 0.02331 0.02332 1.91658 A17 1.91808 -0.00156 0.00000 -0.02367 -0.02363 1.89445 A18 1.85052 0.00008 0.00000 -0.00049 -0.00033 1.85019 A19 1.94291 -0.00006 0.00000 -0.00124 -0.00124 1.94167 A20 1.93413 0.00068 0.00000 0.00042 0.00042 1.93455 A21 1.95245 -0.00056 0.00000 0.00118 0.00118 1.95363 A22 1.87925 -0.00022 0.00000 -0.00034 -0.00034 1.87891 A23 1.87418 0.00018 0.00000 -0.00013 -0.00013 1.87405 A24 1.87759 -0.00003 0.00000 0.00009 0.00008 1.87768 D1 3.12382 -0.00025 0.00000 0.02395 0.02398 -3.13538 D2 -1.02098 0.00002 0.00000 0.00637 0.00644 -1.01454 D3 0.99490 -0.00001 0.00000 0.00659 0.00649 1.00139 D4 -1.06840 -0.00012 0.00000 0.02295 0.02297 -1.04543 D5 1.06998 0.00016 0.00000 0.00536 0.00543 1.07542 D6 3.08586 0.00013 0.00000 0.00559 0.00548 3.09135 D7 1.02688 -0.00006 0.00000 0.02479 0.02482 1.05170 D8 -3.11792 0.00021 0.00000 0.00721 0.00728 -3.11064 D9 -1.10204 0.00018 0.00000 0.00743 0.00733 -1.09471 D10 -1.31947 -0.00107 0.00000 0.00000 0.00001 -1.31947 D11 0.80130 0.00007 0.00000 0.03069 0.03067 0.83197 D12 2.81610 -0.00003 0.00000 0.02841 0.02843 2.84453 D13 2.81605 -0.00003 0.00000 0.02902 0.02904 2.84509 D14 -1.34635 0.00112 0.00000 0.05971 0.05970 -1.28665 D15 0.66844 0.00102 0.00000 0.05743 0.05746 0.72590 D16 0.80127 0.00007 0.00000 0.03070 0.03069 0.83196 D17 2.92205 0.00121 0.00000 0.06139 0.06135 2.98340 D18 -1.34634 0.00111 0.00000 0.05911 0.05911 -1.28723 D19 3.12346 -0.00025 0.00000 0.02312 0.02315 -3.13658 D20 -1.06873 -0.00012 0.00000 0.02214 0.02217 -1.04656 D21 1.02652 -0.00007 0.00000 0.02333 0.02336 1.04988 D22 0.99443 -0.00000 0.00000 0.00696 0.00685 1.00128 D23 3.08543 0.00013 0.00000 0.00598 0.00588 3.09131 D24 -1.10250 0.00018 0.00000 0.00717 0.00706 -1.09544 D25 -1.02143 0.00002 0.00000 0.00732 0.00740 -1.01403 D26 1.06957 0.00016 0.00000 0.00635 0.00642 1.07599 D27 -3.11836 0.00021 0.00000 0.00753 0.00761 -3.11075 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.052611 0.001800 NO RMS Displacement 0.020111 0.001200 NO Predicted change in Energy=-2.031142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626805 -0.392569 0.907184 2 6 0 0.596566 0.233732 0.232727 3 6 0 1.939947 -0.233238 0.812533 4 6 0 2.288051 0.392361 2.165738 5 1 0 3.252662 0.032701 2.531897 6 1 0 2.348380 1.481565 2.086902 7 1 0 1.541309 0.157408 2.928304 8 1 0 -1.554812 -0.033638 0.455479 9 1 0 -0.610325 -1.481775 0.809874 10 1 0 -0.670779 -0.156760 1.973371 11 1 0 1.934297 -1.325810 0.898843 12 1 0 2.736560 0.009398 0.101440 13 1 0 0.569152 -0.009524 -0.834470 14 1 0 0.536089 1.326150 0.296013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530941 0.000000 3 C 2.573434 1.535874 0.000000 4 C 3.270544 2.573484 1.530919 0.000000 5 H 4.227388 3.518727 2.179485 1.092658 0.000000 6 H 3.708887 2.839702 2.175174 1.093719 1.764923 7 H 3.014650 2.857359 2.188150 1.092855 1.761084 8 H 1.092733 2.179342 3.518617 4.227772 5.237147 9 H 1.093668 2.175465 2.839496 3.708280 4.492401 10 H 1.092838 2.188262 2.858196 3.015496 3.967522 11 H 2.725849 2.159955 1.095991 2.163857 2.500100 12 H 3.481813 2.155722 1.095042 2.146893 2.484758 13 H 2.147183 1.094912 2.154471 3.481002 4.305279 14 H 2.163295 1.095920 2.160857 2.727124 3.748594 6 7 8 9 10 6 H 0.000000 7 H 1.764288 0.000000 8 H 4.493583 3.967030 0.000000 9 H 4.377913 3.435723 1.764866 0.000000 10 H 3.436906 2.429801 1.760872 1.764382 0.000000 11 H 3.076411 2.544227 3.747020 2.550949 3.050854 12 H 2.502004 3.072733 4.306166 3.731905 3.891233 13 H 3.731409 3.889912 2.485110 2.502510 3.072959 14 H 2.552614 3.050472 2.499264 3.076160 2.543439 11 12 13 14 11 H 0.000000 12 H 1.749930 0.000000 13 H 2.569164 2.360920 0.000000 14 H 3.057987 2.571725 1.750174 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9475649 4.4999575 3.9777829 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8791442797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.79D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001611 0.004454 0.003749 Rot= 1.000000 -0.000364 -0.000020 0.000743 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507375780 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025263 0.000872420 0.000743066 2 6 -0.000092233 -0.001507659 -0.000893033 3 6 0.000771135 0.001438590 -0.000448800 4 6 -0.000633640 -0.000829285 0.000513842 5 1 0.000019337 -0.000009719 0.000008442 6 1 0.000003927 0.000005718 0.000018388 7 1 -0.000022204 -0.000031308 0.000008013 8 1 0.000014730 -0.000009647 -0.000003658 9 1 0.000008984 -0.000030233 0.000015365 10 1 0.000038681 0.000016371 0.000038556 11 1 0.000033672 0.000023021 0.000039415 12 1 -0.000084146 0.000042245 0.000005068 13 1 -0.000089424 0.000008581 -0.000027618 14 1 0.000056444 0.000010908 -0.000017044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507659 RMS 0.000453652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087786 RMS 0.000237564 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.03D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.3113D-01 4.6168D-01 Trust test= 9.85D-01 RLast= 1.54D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00280 0.01356 0.03756 0.04016 Eigenvalues --- 0.04065 0.04599 0.04639 0.04674 0.05297 Eigenvalues --- 0.07223 0.07382 0.10146 0.11690 0.12252 Eigenvalues --- 0.12316 0.13961 0.14248 0.14851 0.16138 Eigenvalues --- 0.21104 0.21522 0.27283 0.29083 0.29674 Eigenvalues --- 0.32410 0.33029 0.33268 0.33367 0.33582 Eigenvalues --- 0.33748 0.33912 0.34135 0.34274 0.34912 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.93076805D-07 EMin= 2.28789703D-03 Quartic linear search produced a step of 0.00737. Iteration 1 RMS(Cart)= 0.00110216 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89306 -0.00003 -0.00000 0.00006 0.00005 2.89311 R2 2.06497 -0.00001 0.00000 -0.00005 -0.00005 2.06492 R3 2.06673 0.00003 0.00000 0.00007 0.00007 2.06681 R4 2.06516 0.00004 -0.00000 0.00013 0.00012 2.06528 R5 2.90238 -0.00006 -0.00001 -0.00010 -0.00011 2.90227 R6 2.06908 0.00003 0.00000 0.00009 0.00009 2.06917 R7 2.07099 0.00001 0.00000 -0.00004 -0.00004 2.07095 R8 2.89302 -0.00001 -0.00000 0.00006 0.00006 2.89308 R9 2.07112 -0.00002 0.00000 -0.00014 -0.00014 2.07098 R10 2.06933 -0.00005 0.00000 -0.00015 -0.00014 2.06919 R11 2.06482 0.00002 -0.00000 0.00007 0.00007 2.06489 R12 2.06683 0.00000 0.00000 -0.00001 -0.00001 2.06682 R13 2.06520 0.00003 -0.00000 0.00008 0.00007 2.06527 A1 1.94137 0.00001 -0.00001 0.00035 0.00034 1.94171 A2 1.93498 0.00001 0.00001 -0.00012 -0.00011 1.93487 A3 1.95378 -0.00006 0.00001 -0.00043 -0.00042 1.95336 A4 1.87879 0.00000 -0.00000 0.00010 0.00010 1.87889 A5 1.87365 0.00003 -0.00000 0.00018 0.00017 1.87382 A6 1.87791 0.00001 0.00000 -0.00007 -0.00007 1.87784 A7 1.99133 -0.00019 0.00003 -0.00096 -0.00093 1.99040 A8 1.89495 0.00043 -0.00017 -0.00021 -0.00038 1.89456 A9 1.91585 -0.00033 0.00017 0.00051 0.00068 1.91653 A10 1.89896 0.00012 -0.00002 0.00094 0.00092 1.89988 A11 1.90661 0.00003 -0.00001 -0.00019 -0.00020 1.90641 A12 1.85080 -0.00004 0.00000 -0.00002 -0.00001 1.85079 A13 1.99142 -0.00015 0.00003 -0.00097 -0.00094 1.99047 A14 1.90531 0.00012 -0.00002 0.00074 0.00072 1.90604 A15 1.90052 -0.00003 -0.00000 -0.00039 -0.00039 1.90013 A16 1.91658 -0.00043 0.00017 -0.00007 0.00010 1.91668 A17 1.89445 0.00052 -0.00017 0.00029 0.00011 1.89457 A18 1.85019 -0.00001 -0.00000 0.00050 0.00050 1.85069 A19 1.94167 -0.00000 -0.00001 0.00010 0.00009 1.94177 A20 1.93455 0.00004 0.00000 0.00024 0.00025 1.93480 A21 1.95363 -0.00004 0.00001 -0.00038 -0.00037 1.95326 A22 1.87891 -0.00001 -0.00000 0.00002 0.00002 1.87893 A23 1.87405 0.00001 -0.00000 -0.00010 -0.00011 1.87394 A24 1.87768 0.00001 0.00000 0.00013 0.00013 1.87780 D1 -3.13538 -0.00023 0.00018 0.00069 0.00087 -3.13452 D2 -1.01454 0.00011 0.00005 0.00110 0.00114 -1.01339 D3 1.00139 0.00012 0.00005 0.00124 0.00128 1.00268 D4 -1.04543 -0.00022 0.00017 0.00097 0.00114 -1.04429 D5 1.07542 0.00012 0.00004 0.00138 0.00142 1.07683 D6 3.09135 0.00014 0.00004 0.00152 0.00156 3.09290 D7 1.05170 -0.00024 0.00018 0.00051 0.00069 1.05239 D8 -3.11064 0.00010 0.00005 0.00092 0.00097 -3.10967 D9 -1.09471 0.00012 0.00005 0.00106 0.00111 -1.09360 D10 -1.31947 0.00109 0.00000 0.00000 -0.00000 -1.31947 D11 0.83197 0.00051 0.00023 -0.00022 0.00001 0.83198 D12 2.84453 0.00055 0.00021 0.00057 0.00078 2.84530 D13 2.84509 0.00057 0.00021 0.00023 0.00045 2.84554 D14 -1.28665 -0.00000 0.00044 0.00002 0.00046 -1.28620 D15 0.72590 0.00003 0.00042 0.00080 0.00122 0.72712 D16 0.83196 0.00054 0.00023 -0.00016 0.00007 0.83203 D17 2.98340 -0.00003 0.00045 -0.00037 0.00008 2.98348 D18 -1.28723 0.00000 0.00044 0.00041 0.00084 -1.28639 D19 -3.13658 -0.00018 0.00017 0.00110 0.00127 -3.13531 D20 -1.04656 -0.00017 0.00016 0.00136 0.00152 -1.04504 D21 1.04988 -0.00016 0.00017 0.00143 0.00160 1.05148 D22 1.00128 0.00010 0.00005 0.00088 0.00093 1.00221 D23 3.09131 0.00011 0.00004 0.00113 0.00118 3.09248 D24 -1.09544 0.00012 0.00005 0.00120 0.00125 -1.09418 D25 -1.01403 0.00006 0.00005 0.00016 0.00022 -1.01381 D26 1.07599 0.00007 0.00005 0.00042 0.00047 1.07646 D27 -3.11075 0.00008 0.00006 0.00049 0.00055 -3.11021 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003841 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-5.029167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626064 -0.392184 0.907524 2 6 0 0.596961 0.234090 0.232350 3 6 0 1.939919 -0.233866 0.812183 4 6 0 2.287128 0.392091 2.165487 5 1 0 3.251973 0.033324 2.532008 6 1 0 2.346348 1.481372 2.086950 7 1 0 1.540317 0.156022 2.927697 8 1 0 -1.554474 -0.034018 0.456103 9 1 0 -0.609038 -1.481493 0.811033 10 1 0 -0.669343 -0.155640 1.973642 11 1 0 1.934238 -1.326352 0.898646 12 1 0 2.736506 0.009166 0.101313 13 1 0 0.568349 -0.009045 -0.834891 14 1 0 0.537475 1.326534 0.295786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530970 0.000000 3 C 2.572630 1.535815 0.000000 4 C 3.268676 2.572673 1.530950 0.000000 5 H 4.226011 3.518213 2.179603 1.092693 0.000000 6 H 3.706277 2.838241 2.175375 1.093713 1.764958 7 H 3.012447 2.856731 2.187943 1.092895 1.761077 8 H 1.092707 2.179591 3.518170 4.226283 5.236014 9 H 1.093707 2.175438 2.837914 3.705758 4.490416 10 H 1.092902 2.188039 2.857159 3.012895 3.965376 11 H 2.725416 2.160380 1.095917 2.163900 2.500603 12 H 3.481082 2.155322 1.094966 2.146948 2.484867 13 H 2.146957 1.094959 2.155134 3.481003 4.305768 14 H 2.163802 1.095900 2.160640 2.725848 3.747209 6 7 8 9 10 6 H 0.000000 7 H 1.764396 0.000000 8 H 4.491378 3.965177 0.000000 9 H 4.375024 3.432412 1.764939 0.000000 10 H 3.433226 2.426923 1.761015 1.764421 0.000000 11 H 3.076559 2.543551 3.746610 2.549510 3.050380 12 H 2.502472 3.072601 4.305838 3.730741 3.890062 13 H 3.730922 3.889606 2.484686 2.502680 3.072658 14 H 2.550345 3.050040 2.500610 3.076522 2.543315 11 12 13 14 11 H 0.000000 12 H 1.750137 0.000000 13 H 2.570234 2.361719 0.000000 14 H 3.058135 2.570800 1.750187 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9386245 4.5038797 3.9806319 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8939180545 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.79D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000114 0.000112 -0.000239 Rot= 1.000000 0.000006 0.000016 0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507376325 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032401 0.000931052 0.000810331 2 6 -0.000190295 -0.001677243 -0.000916410 3 6 0.000790479 0.001655158 -0.000477856 4 6 -0.000592224 -0.000920680 0.000568827 5 1 0.000004309 -0.000002445 0.000000897 6 1 0.000000263 -0.000001010 0.000001719 7 1 0.000005715 -0.000000211 0.000004861 8 1 0.000004313 0.000001288 -0.000003391 9 1 0.000005286 -0.000000316 0.000001659 10 1 -0.000000887 -0.000004113 -0.000002157 11 1 0.000014424 0.000002042 0.000015020 12 1 -0.000009174 0.000006021 -0.000003012 13 1 -0.000008038 0.000005681 -0.000002050 14 1 0.000008230 0.000004776 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677243 RMS 0.000495920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109794 RMS 0.000237422 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 80 out of 101 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= -5.45D-07 DEPred=-5.03D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.57D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00222 0.00280 0.01355 0.03695 0.04007 Eigenvalues --- 0.04060 0.04600 0.04632 0.04677 0.05255 Eigenvalues --- 0.07201 0.07393 0.10239 0.11006 0.12227 Eigenvalues --- 0.12290 0.14185 0.14248 0.15221 0.16008 Eigenvalues --- 0.20888 0.21614 0.27376 0.29082 0.29702 Eigenvalues --- 0.32384 0.33027 0.33271 0.33366 0.33621 Eigenvalues --- 0.33745 0.33934 0.34138 0.34300 0.34886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.17485331D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27391 -0.27391 Iteration 1 RMS(Cart)= 0.00026598 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89311 -0.00000 0.00001 -0.00002 -0.00000 2.89311 R2 2.06492 -0.00000 -0.00001 0.00000 -0.00001 2.06491 R3 2.06681 0.00000 0.00002 -0.00001 0.00001 2.06681 R4 2.06528 -0.00000 0.00003 -0.00004 -0.00001 2.06528 R5 2.90227 0.00000 -0.00003 0.00004 0.00001 2.90228 R6 2.06917 0.00000 0.00002 -0.00002 0.00000 2.06917 R7 2.07095 0.00000 -0.00001 0.00002 0.00001 2.07097 R8 2.89308 -0.00000 0.00002 -0.00001 0.00001 2.89308 R9 2.07098 -0.00000 -0.00004 0.00003 -0.00001 2.07097 R10 2.06919 -0.00000 -0.00004 0.00003 -0.00001 2.06918 R11 2.06489 0.00001 0.00002 0.00000 0.00002 2.06491 R12 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06681 R13 2.06527 -0.00000 0.00002 -0.00003 -0.00001 2.06527 A1 1.94171 -0.00001 0.00009 -0.00011 -0.00002 1.94169 A2 1.93487 -0.00001 -0.00003 -0.00002 -0.00005 1.93482 A3 1.95336 0.00001 -0.00011 0.00016 0.00004 1.95340 A4 1.87889 0.00001 0.00003 0.00000 0.00003 1.87892 A5 1.87382 0.00000 0.00005 -0.00002 0.00003 1.87385 A6 1.87784 -0.00000 -0.00002 -0.00001 -0.00003 1.87781 A7 1.99040 0.00000 -0.00026 0.00028 0.00002 1.99042 A8 1.89456 0.00044 -0.00011 0.00008 -0.00003 1.89453 A9 1.91653 -0.00043 0.00019 -0.00015 0.00004 1.91657 A10 1.89988 -0.00000 0.00025 -0.00013 0.00012 1.90000 A11 1.90641 0.00001 -0.00006 -0.00007 -0.00012 1.90628 A12 1.85079 -0.00000 -0.00000 -0.00002 -0.00003 1.85076 A13 1.99047 -0.00001 -0.00026 0.00020 -0.00006 1.99041 A14 1.90604 0.00004 0.00020 0.00004 0.00024 1.90628 A15 1.90013 -0.00002 -0.00011 -0.00003 -0.00014 1.89999 A16 1.91668 -0.00045 0.00003 -0.00012 -0.00009 1.91658 A17 1.89457 0.00045 0.00003 -0.00003 -0.00000 1.89456 A18 1.85069 -0.00000 0.00014 -0.00008 0.00006 1.85074 A19 1.94177 -0.00001 0.00002 -0.00008 -0.00006 1.94171 A20 1.93480 0.00000 0.00007 -0.00004 0.00003 1.93483 A21 1.95326 0.00001 -0.00010 0.00017 0.00007 1.95333 A22 1.87893 0.00000 0.00000 -0.00002 -0.00002 1.87891 A23 1.87394 -0.00000 -0.00003 -0.00002 -0.00005 1.87390 A24 1.87780 -0.00000 0.00003 -0.00001 0.00002 1.87783 D1 -3.13452 -0.00021 0.00024 -0.00000 0.00024 -3.13428 D2 -1.01339 0.00011 0.00031 0.00007 0.00038 -1.01301 D3 1.00268 0.00011 0.00035 0.00000 0.00036 1.00303 D4 -1.04429 -0.00021 0.00031 -0.00009 0.00023 -1.04406 D5 1.07683 0.00011 0.00039 -0.00001 0.00037 1.07721 D6 3.09290 0.00011 0.00043 -0.00008 0.00035 3.09325 D7 1.05239 -0.00021 0.00019 -0.00001 0.00018 1.05258 D8 -3.10967 0.00010 0.00027 0.00006 0.00033 -3.10934 D9 -1.09360 0.00011 0.00030 -0.00000 0.00030 -1.09329 D10 -1.31947 0.00111 -0.00000 0.00000 -0.00000 -1.31947 D11 0.83198 0.00054 0.00000 0.00002 0.00002 0.83200 D12 2.84530 0.00055 0.00021 -0.00007 0.00014 2.84544 D13 2.84554 0.00055 0.00012 -0.00019 -0.00007 2.84547 D14 -1.28620 -0.00002 0.00012 -0.00017 -0.00005 -1.28624 D15 0.72712 -0.00001 0.00033 -0.00026 0.00008 0.72720 D16 0.83203 0.00055 0.00002 -0.00005 -0.00003 0.83200 D17 2.98348 -0.00002 0.00002 -0.00004 -0.00001 2.98346 D18 -1.28639 -0.00001 0.00023 -0.00012 0.00011 -1.28628 D19 -3.13531 -0.00020 0.00035 0.00027 0.00062 -3.13469 D20 -1.04504 -0.00020 0.00042 0.00016 0.00057 -1.04446 D21 1.05148 -0.00020 0.00044 0.00023 0.00067 1.05215 D22 1.00221 0.00010 0.00025 0.00016 0.00041 1.00263 D23 3.09248 0.00010 0.00032 0.00005 0.00037 3.09285 D24 -1.09418 0.00010 0.00034 0.00012 0.00047 -1.09372 D25 -1.01381 0.00010 0.00006 0.00034 0.00040 -1.01341 D26 1.07646 0.00010 0.00013 0.00023 0.00036 1.07681 D27 -3.11021 0.00010 0.00015 0.00030 0.00045 -3.10976 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.277729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.2517 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.8597 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9193 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6523 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.362 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.0416 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.5504 -DE/DX = 0.0004 ! ! A9 A(1,2,14) 109.8093 -DE/DX = -0.0004 ! ! A10 A(3,2,13) 108.8551 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.229 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0425 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0458 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2078 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8693 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.8174 -DE/DX = -0.0005 ! ! A17 A(4,3,12) 108.5506 -DE/DX = 0.0005 ! ! A18 A(11,3,12) 106.0366 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.255 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.8558 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9134 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6546 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.369 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5903 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5946 -DE/DX = -0.0002 ! ! D2 D(8,1,2,13) -58.0631 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 57.4491 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -59.8335 -DE/DX = -0.0002 ! ! D5 D(9,1,2,13) 61.698 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 177.2103 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 60.2978 -DE/DX = -0.0002 ! ! D8 D(10,1,2,13) -178.1707 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -62.6584 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -75.5999 -DE/DX = 0.0011 ! ! D11 D(1,2,3,11) 47.6691 -DE/DX = 0.0005 ! ! D12 D(1,2,3,12) 163.0239 -DE/DX = 0.0005 ! ! D13 D(13,2,3,4) 163.0373 -DE/DX = 0.0005 ! ! D14 D(13,2,3,11) -73.6937 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 41.6611 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 47.6717 -DE/DX = 0.0006 ! ! D17 D(14,2,3,11) 170.9407 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -73.7045 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.6398 -DE/DX = -0.0002 ! ! D20 D(2,3,4,6) -59.8762 -DE/DX = -0.0002 ! ! D21 D(2,3,4,7) 60.2455 -DE/DX = -0.0002 ! ! D22 D(11,3,4,5) 57.4226 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 177.1862 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -62.6921 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -58.0872 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 61.6764 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -178.2019 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925338 RMS(Int)= 0.00637267 Iteration 2 RMS(Cart)= 0.00004759 RMS(Int)= 0.00637259 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00637259 Iteration 1 RMS(Cart)= 0.00610069 RMS(Int)= 0.00419561 Iteration 2 RMS(Cart)= 0.00402088 RMS(Int)= 0.00464307 Iteration 3 RMS(Cart)= 0.00264909 RMS(Int)= 0.00533722 Iteration 4 RMS(Cart)= 0.00174489 RMS(Int)= 0.00590950 Iteration 5 RMS(Cart)= 0.00114914 RMS(Int)= 0.00632240 Iteration 6 RMS(Cart)= 0.00075672 RMS(Int)= 0.00660684 Iteration 7 RMS(Cart)= 0.00049827 RMS(Int)= 0.00679886 Iteration 8 RMS(Cart)= 0.00032808 RMS(Int)= 0.00692716 Iteration 9 RMS(Cart)= 0.00021602 RMS(Int)= 0.00701239 Iteration 10 RMS(Cart)= 0.00014223 RMS(Int)= 0.00706883 Iteration 11 RMS(Cart)= 0.00009364 RMS(Int)= 0.00710612 Iteration 12 RMS(Cart)= 0.00006165 RMS(Int)= 0.00713073 Iteration 13 RMS(Cart)= 0.00004059 RMS(Int)= 0.00714696 Iteration 14 RMS(Cart)= 0.00002673 RMS(Int)= 0.00715766 Iteration 15 RMS(Cart)= 0.00001760 RMS(Int)= 0.00716470 Iteration 16 RMS(Cart)= 0.00001159 RMS(Int)= 0.00716934 Iteration 17 RMS(Cart)= 0.00000763 RMS(Int)= 0.00717240 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.00717441 Iteration 19 RMS(Cart)= 0.00000331 RMS(Int)= 0.00717574 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00717661 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00717719 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00717756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614977 -0.379605 0.921426 2 6 0 0.601374 0.224345 0.214507 3 6 0 1.949883 -0.224278 0.796779 4 6 0 2.269320 0.379563 2.166923 5 1 0 3.234040 0.027112 2.539886 6 1 0 2.314131 1.470934 2.110655 7 1 0 1.515503 0.117986 2.913804 8 1 0 -1.547944 -0.027453 0.474696 9 1 0 -0.604487 -1.470988 0.850469 10 1 0 -0.642060 -0.117812 1.982199 11 1 0 1.958393 -1.316206 0.889842 12 1 0 2.742801 0.024783 0.083903 13 1 0 0.576565 -0.024642 -0.851482 14 1 0 0.527750 1.316262 0.272227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531012 0.000000 3 C 2.572581 1.535833 0.000000 4 C 3.232146 2.572560 1.530998 0.000000 5 H 4.195208 3.518128 2.179605 1.092707 0.000000 6 H 3.663118 2.843045 2.175475 1.093739 1.764963 7 H 2.959073 2.851868 2.188064 1.092930 1.761091 8 H 1.092706 2.179603 3.518135 4.195331 5.209162 9 H 1.093738 2.175477 2.842881 3.662834 4.453395 10 H 1.092935 2.188135 2.852144 2.959331 3.918695 11 H 2.738696 2.161221 1.095920 2.145516 2.480811 12 H 3.484200 2.154668 1.094962 2.165415 2.504631 13 H 2.165403 1.094962 2.154674 3.484188 4.308855 14 H 2.145518 1.095917 2.161222 2.738676 3.758749 6 7 8 9 10 6 H 0.000000 7 H 1.764461 0.000000 8 H 4.453892 3.918560 0.000000 9 H 4.331432 3.358057 1.764968 0.000000 10 H 3.358524 2.361899 1.761067 1.764457 0.000000 11 H 3.063508 2.519817 3.758675 2.567851 3.064595 12 H 2.526427 3.085982 4.308822 3.745569 3.883445 13 H 3.745683 3.883210 2.504455 2.526546 3.086012 14 H 2.568054 3.064221 2.480941 3.063508 2.519727 11 12 13 14 11 H 0.000000 12 H 1.750167 0.000000 13 H 2.570952 2.360078 0.000000 14 H 3.059097 2.570960 1.750179 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6905325 4.5820769 4.0021744 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0282852443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.23D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002147 0.002085 -0.004995 Rot= 1.000000 -0.000152 0.000005 0.000384 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507347180 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030766 -0.001308089 -0.001134665 2 6 -0.000177865 0.001198494 0.001646029 3 6 -0.001074849 -0.001200530 0.001263414 4 6 0.000841811 0.001309190 -0.000757521 5 1 0.000008836 0.000036148 -0.000048281 6 1 0.000078872 0.000213220 0.000383763 7 1 0.000147414 -0.000154566 -0.000441139 8 1 0.000029334 -0.000035896 -0.000041691 9 1 -0.000332830 -0.000212947 0.000203879 10 1 0.000223038 0.000154459 -0.000417378 11 1 -0.000388374 -0.000598334 -0.001850388 12 1 0.000592037 0.000953419 0.001550149 13 1 -0.001532023 -0.000953265 0.000632286 14 1 0.001615366 0.000598696 -0.000988457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850388 RMS 0.000851528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001737551 RMS 0.000627591 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00222 0.00280 0.01354 0.03684 0.04008 Eigenvalues --- 0.04061 0.04600 0.04632 0.04677 0.05263 Eigenvalues --- 0.07203 0.07390 0.10239 0.11000 0.12228 Eigenvalues --- 0.12290 0.14179 0.14237 0.15224 0.16001 Eigenvalues --- 0.20866 0.21628 0.27375 0.29084 0.29709 Eigenvalues --- 0.32383 0.33027 0.33269 0.33366 0.33619 Eigenvalues --- 0.33741 0.33934 0.34137 0.34300 0.34885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91500153D-04 EMin= 2.21881123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02092515 RMS(Int)= 0.00027695 Iteration 2 RMS(Cart)= 0.00029634 RMS(Int)= 0.00006268 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006268 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89319 0.00000 0.00000 -0.00025 -0.00025 2.89294 R2 2.06492 -0.00002 0.00000 -0.00006 -0.00006 2.06486 R3 2.06687 0.00020 0.00000 0.00021 0.00021 2.06708 R4 2.06535 -0.00037 0.00000 -0.00066 -0.00066 2.06468 R5 2.90230 0.00006 0.00000 -0.00119 -0.00119 2.90111 R6 2.06918 -0.00036 0.00000 0.00002 0.00002 2.06920 R7 2.07098 0.00044 0.00000 0.00043 0.00043 2.07142 R8 2.89317 0.00000 0.00000 -0.00022 -0.00022 2.89295 R9 2.07099 0.00044 0.00000 0.00038 0.00038 2.07137 R10 2.06918 -0.00036 0.00000 0.00008 0.00008 2.06926 R11 2.06492 -0.00002 0.00000 0.00000 0.00000 2.06492 R12 2.06687 0.00020 0.00000 0.00022 0.00022 2.06708 R13 2.06534 -0.00037 0.00000 -0.00063 -0.00063 2.06470 A1 1.94167 -0.00006 0.00000 -0.00161 -0.00161 1.94006 A2 1.93484 0.00069 0.00000 0.00081 0.00081 1.93565 A3 1.95341 -0.00057 0.00000 0.00111 0.00111 1.95451 A4 1.87890 -0.00023 0.00000 -0.00032 -0.00032 1.87857 A5 1.87386 0.00019 0.00000 -0.00024 -0.00024 1.87362 A6 1.87782 -0.00003 0.00000 0.00023 0.00023 1.87805 A7 1.99028 0.00061 0.00000 0.00381 0.00369 1.99397 A8 1.91964 -0.00174 0.00000 -0.02301 -0.02297 1.89668 A9 1.89162 0.00140 0.00000 0.02238 0.02238 1.91400 A10 1.89923 0.00081 0.00000 -0.00093 -0.00102 1.89822 A11 1.90716 -0.00122 0.00000 -0.00220 -0.00238 1.90478 A12 1.85075 0.00009 0.00000 -0.00019 -0.00005 1.85071 A13 1.99027 0.00061 0.00000 0.00356 0.00343 1.99370 A14 1.90716 -0.00122 0.00000 -0.00133 -0.00152 1.90564 A15 1.89922 0.00081 0.00000 -0.00131 -0.00140 1.89782 A16 1.89163 0.00140 0.00000 0.02218 0.02218 1.91381 A17 1.91967 -0.00174 0.00000 -0.02309 -0.02305 1.89663 A18 1.85073 0.00009 0.00000 -0.00011 0.00003 1.85077 A19 1.94169 -0.00007 0.00000 -0.00166 -0.00166 1.94003 A20 1.93485 0.00069 0.00000 0.00096 0.00096 1.93581 A21 1.95333 -0.00056 0.00000 0.00122 0.00122 1.95455 A22 1.87889 -0.00023 0.00000 -0.00047 -0.00047 1.87841 A23 1.87390 0.00018 0.00000 -0.00041 -0.00041 1.87350 A24 1.87783 -0.00003 0.00000 0.00031 0.00031 1.87814 D1 3.13715 -0.00018 0.00000 0.02538 0.02541 -3.12063 D2 -1.00715 0.00000 0.00000 0.00938 0.00945 -0.99769 D3 1.00892 -0.00005 0.00000 0.00926 0.00916 1.01808 D4 -1.05584 -0.00004 0.00000 0.02445 0.02448 -1.03137 D5 1.08305 0.00014 0.00000 0.00845 0.00852 1.09157 D6 3.09911 0.00009 0.00000 0.00833 0.00823 3.10734 D7 1.04082 0.00002 0.00000 0.02605 0.02608 1.06690 D8 -3.10348 0.00019 0.00000 0.01005 0.01012 -3.09335 D9 -1.08741 0.00014 0.00000 0.00993 0.00983 -1.07758 D10 -1.25664 -0.00143 0.00000 0.00000 0.00001 -1.25663 D11 0.86301 -0.00010 0.00000 0.03006 0.03005 0.89306 D12 2.87650 -0.00022 0.00000 0.02849 0.02850 2.90500 D13 2.87653 -0.00022 0.00000 0.02792 0.02794 2.90447 D14 -1.28700 0.00111 0.00000 0.05798 0.05798 -1.22902 D15 0.72649 0.00100 0.00000 0.05641 0.05643 0.78292 D16 0.86301 -0.00010 0.00000 0.02985 0.02984 0.89285 D17 2.98266 0.00123 0.00000 0.05991 0.05988 3.04254 D18 -1.28704 0.00111 0.00000 0.05834 0.05833 -1.22870 D19 3.13674 -0.00017 0.00000 0.02656 0.02658 -3.11986 D20 -1.05624 -0.00004 0.00000 0.02550 0.02553 -1.03072 D21 1.04039 0.00002 0.00000 0.02739 0.02741 1.06781 D22 1.00851 -0.00005 0.00000 0.00964 0.00954 1.01805 D23 3.09871 0.00009 0.00000 0.00858 0.00849 3.10720 D24 -1.08783 0.00015 0.00000 0.01047 0.01037 -1.07746 D25 -1.00755 0.00000 0.00000 0.00982 0.00989 -0.99766 D26 1.08265 0.00013 0.00000 0.00877 0.00884 1.09149 D27 -3.10390 0.00019 0.00000 0.01065 0.01072 -3.09317 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.051148 0.001800 NO RMS Displacement 0.020896 0.001200 NO Predicted change in Energy=-2.004700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620538 -0.373239 0.921702 2 6 0 0.600431 0.225730 0.218808 3 6 0 1.947409 -0.226094 0.800485 4 6 0 2.272700 0.373322 2.171064 5 1 0 3.249336 0.036496 2.527070 6 1 0 2.296179 1.465901 2.123789 7 1 0 1.535538 0.090919 2.926447 8 1 0 -1.549174 -0.035682 0.455194 9 1 0 -0.602682 -1.465803 0.871750 10 1 0 -0.664516 -0.091347 1.976378 11 1 0 1.963762 -1.320289 0.863374 12 1 0 2.742953 0.048647 0.100015 13 1 0 0.564593 -0.048544 -0.840651 14 1 0 0.544303 1.319983 0.250409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530879 0.000000 3 C 2.575014 1.535201 0.000000 4 C 3.238685 2.574795 1.530883 0.000000 5 H 4.209633 3.518604 2.178317 1.092708 0.000000 6 H 3.651669 2.835936 2.176149 1.093853 1.764750 7 H 2.980454 2.867735 2.188573 1.092594 1.760559 8 H 1.092676 2.178306 3.518747 4.209301 5.227196 9 H 1.093851 2.176028 2.836357 3.652180 4.453654 10 H 1.092584 2.188534 2.867583 2.980110 3.954471 11 H 2.752982 2.159702 1.096122 2.161900 2.502288 12 H 3.488012 2.153107 1.095003 2.148441 2.479348 13 H 2.148453 1.094973 2.153377 3.487984 4.307740 14 H 2.162057 1.096147 2.159084 2.751806 3.761346 6 7 8 9 10 6 H 0.000000 7 H 1.764485 0.000000 8 H 4.452606 3.954563 0.000000 9 H 4.308815 3.349202 1.764826 0.000000 10 H 3.348501 2.403349 1.760602 1.764414 0.000000 11 H 3.076036 2.535972 3.762652 2.570580 3.107558 12 H 2.510753 3.073818 4.307624 3.752654 3.892452 13 H 3.752311 3.892713 2.479393 2.510671 3.073791 14 H 2.569030 3.107140 2.502481 3.076076 2.536151 11 12 13 14 11 H 0.000000 12 H 1.750383 0.000000 13 H 2.545331 2.374775 0.000000 14 H 3.059677 2.544205 1.750340 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7299205 4.5665502 3.9913843 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9718128933 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.01D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001513 0.004584 0.003416 Rot= 1.000000 -0.000333 0.000010 0.000852 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507545353 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014150 0.000536670 0.000429380 2 6 -0.000110815 -0.000943515 -0.000502069 3 6 0.000479463 0.000989653 -0.000262310 4 6 -0.000282978 -0.000553637 0.000315780 5 1 -0.000006288 0.000013105 0.000005511 6 1 -0.000014948 0.000005435 0.000011306 7 1 -0.000066957 -0.000024008 -0.000017651 8 1 -0.000013757 -0.000014378 0.000002861 9 1 -0.000012341 -0.000006992 0.000013137 10 1 0.000042681 0.000034432 0.000037986 11 1 -0.000023767 0.000008377 -0.000047253 12 1 0.000019432 -0.000001194 0.000038342 13 1 -0.000022240 -0.000022606 0.000002704 14 1 -0.000001636 -0.000021343 -0.000027725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989653 RMS 0.000284929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698697 RMS 0.000154569 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 81 out of 101 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= -1.98D-04 DEPred=-2.00D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 9.3113D-01 4.6602D-01 Trust test= 9.89D-01 RLast= 1.55D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00280 0.01373 0.03694 0.04008 Eigenvalues --- 0.04060 0.04601 0.04634 0.04676 0.05248 Eigenvalues --- 0.07203 0.07398 0.10151 0.10991 0.12224 Eigenvalues --- 0.12291 0.14239 0.14273 0.15056 0.16008 Eigenvalues --- 0.20993 0.21622 0.27377 0.29081 0.29737 Eigenvalues --- 0.32378 0.33028 0.33274 0.33367 0.33624 Eigenvalues --- 0.33748 0.33938 0.34140 0.34302 0.34885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.42406376D-07 EMin= 2.23531858D-03 Quartic linear search produced a step of 0.01213. Iteration 1 RMS(Cart)= 0.00101922 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89294 -0.00002 -0.00000 0.00003 0.00002 2.89297 R2 2.06486 0.00001 -0.00000 0.00001 0.00001 2.06487 R3 2.06708 0.00001 0.00000 -0.00001 -0.00001 2.06707 R4 2.06468 0.00005 -0.00001 0.00015 0.00014 2.06482 R5 2.90111 -0.00002 -0.00001 0.00004 0.00003 2.90114 R6 2.06920 0.00000 0.00000 0.00003 0.00003 2.06923 R7 2.07142 -0.00002 0.00001 -0.00013 -0.00012 2.07129 R8 2.89295 -0.00002 -0.00000 -0.00001 -0.00001 2.89294 R9 2.07137 -0.00001 0.00000 -0.00009 -0.00008 2.07129 R10 2.06926 -0.00001 0.00000 -0.00001 -0.00001 2.06925 R11 2.06492 -0.00001 0.00000 -0.00003 -0.00003 2.06489 R12 2.06708 0.00000 0.00000 -0.00001 -0.00001 2.06707 R13 2.06470 0.00004 -0.00001 0.00013 0.00012 2.06483 A1 1.94006 0.00004 -0.00002 0.00045 0.00043 1.94049 A2 1.93565 0.00003 0.00001 0.00010 0.00011 1.93576 A3 1.95451 -0.00009 0.00001 -0.00062 -0.00061 1.95390 A4 1.87857 -0.00002 -0.00000 0.00003 0.00003 1.87860 A5 1.87362 0.00002 -0.00000 0.00008 0.00008 1.87370 A6 1.87805 0.00001 0.00000 -0.00003 -0.00003 1.87802 A7 1.99397 -0.00016 0.00004 -0.00093 -0.00089 1.99309 A8 1.89668 0.00031 -0.00028 0.00006 -0.00022 1.89646 A9 1.91400 -0.00023 0.00027 0.00019 0.00047 1.91447 A10 1.89822 0.00005 -0.00001 0.00017 0.00016 1.89837 A11 1.90478 0.00007 -0.00003 0.00045 0.00042 1.90520 A12 1.85071 -0.00003 -0.00000 0.00012 0.00012 1.85083 A13 1.99370 -0.00013 0.00004 -0.00077 -0.00073 1.99297 A14 1.90564 0.00001 -0.00002 -0.00017 -0.00019 1.90545 A15 1.89782 0.00006 -0.00002 0.00047 0.00046 1.89828 A16 1.91381 -0.00020 0.00027 0.00038 0.00065 1.91446 A17 1.89663 0.00029 -0.00028 0.00010 -0.00018 1.89644 A18 1.85077 -0.00002 0.00000 0.00005 0.00005 1.85082 A19 1.94003 0.00003 -0.00002 0.00046 0.00044 1.94047 A20 1.93581 0.00002 0.00001 -0.00002 -0.00001 1.93580 A21 1.95455 -0.00009 0.00001 -0.00068 -0.00066 1.95389 A22 1.87841 -0.00001 -0.00001 0.00014 0.00013 1.87854 A23 1.87350 0.00003 -0.00000 0.00021 0.00021 1.87370 A24 1.87814 0.00002 0.00000 -0.00009 -0.00009 1.87806 D1 -3.12063 -0.00013 0.00031 0.00021 0.00052 -3.12011 D2 -0.99769 0.00005 0.00011 -0.00015 -0.00004 -0.99773 D3 1.01808 0.00007 0.00011 0.00013 0.00024 1.01832 D4 -1.03137 -0.00011 0.00030 0.00062 0.00092 -1.03045 D5 1.09157 0.00007 0.00010 0.00026 0.00036 1.09193 D6 3.10734 0.00009 0.00010 0.00054 0.00064 3.10798 D7 1.06690 -0.00013 0.00032 0.00022 0.00054 1.06744 D8 -3.09335 0.00005 0.00012 -0.00014 -0.00002 -3.09337 D9 -1.07758 0.00007 0.00012 0.00014 0.00026 -1.07732 D10 -1.25663 0.00070 0.00000 0.00000 -0.00000 -1.25663 D11 0.89306 0.00035 0.00036 -0.00018 0.00018 0.89325 D12 2.90500 0.00036 0.00035 0.00005 0.00040 2.90540 D13 2.90447 0.00037 0.00034 0.00042 0.00076 2.90523 D14 -1.22902 0.00002 0.00070 0.00024 0.00095 -1.22808 D15 0.78292 0.00003 0.00068 0.00047 0.00116 0.78407 D16 0.89285 0.00034 0.00036 -0.00006 0.00030 0.89315 D17 3.04254 -0.00001 0.00073 -0.00024 0.00049 3.04303 D18 -1.22870 0.00000 0.00071 -0.00001 0.00070 -1.22800 D19 -3.11986 -0.00016 0.00032 -0.00039 -0.00006 -3.11993 D20 -1.03072 -0.00013 0.00031 0.00007 0.00038 -1.03033 D21 1.06781 -0.00016 0.00033 -0.00051 -0.00018 1.06763 D22 1.01805 0.00008 0.00012 0.00010 0.00021 1.01826 D23 3.10720 0.00010 0.00010 0.00056 0.00066 3.10786 D24 -1.07746 0.00008 0.00013 -0.00003 0.00009 -1.07737 D25 -0.99766 0.00006 0.00012 -0.00023 -0.00011 -0.99776 D26 1.09149 0.00008 0.00011 0.00023 0.00034 1.09183 D27 -3.09317 0.00005 0.00013 -0.00035 -0.00022 -3.09340 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-3.469584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619763 -0.373083 0.922096 2 6 0 0.600666 0.226241 0.218537 3 6 0 1.947454 -0.226342 0.800101 4 6 0 2.272019 0.373096 2.170837 5 1 0 3.248313 0.036391 2.527843 6 1 0 2.295259 1.465676 2.123605 7 1 0 1.533887 0.090556 2.925314 8 1 0 -1.548993 -0.036180 0.456286 9 1 0 -0.601430 -1.465659 0.872695 10 1 0 -0.662797 -0.090675 1.976750 11 1 0 1.963212 -1.320535 0.862417 12 1 0 2.743502 0.048419 0.100216 13 1 0 0.564243 -0.048346 -0.840839 14 1 0 0.544722 1.320442 0.249975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530892 0.000000 3 C 2.574300 1.535216 0.000000 4 C 3.237058 2.574192 1.530877 0.000000 5 H 4.208100 3.518377 2.178613 1.092691 0.000000 6 H 3.649934 2.834983 2.176133 1.093848 1.764816 7 H 2.977592 2.866349 2.188148 1.092659 1.760731 8 H 1.092680 2.178628 3.518453 4.208008 5.225970 9 H 1.093845 2.176116 2.835134 3.650055 4.451538 10 H 1.092658 2.188169 2.866411 2.977566 3.951788 11 H 2.751906 2.159544 1.096079 2.162339 2.503273 12 H 3.487793 2.153455 1.095000 2.148298 2.479588 13 H 2.148317 1.094990 2.153518 3.487737 4.308066 14 H 2.162360 1.096081 2.159361 2.751497 3.761234 6 7 8 9 10 6 H 0.000000 7 H 1.764478 0.000000 8 H 4.451269 3.951748 0.000000 9 H 4.306775 3.345838 1.764846 0.000000 10 H 3.345727 2.399592 1.760717 1.764449 0.000000 11 H 3.076332 2.535950 3.761661 2.568765 3.106479 12 H 2.510705 3.073455 4.308068 3.752030 3.891477 13 H 3.751880 3.891454 2.479607 2.510731 3.073471 14 H 2.568260 3.106205 2.503324 3.076329 2.535962 11 12 13 14 11 H 0.000000 12 H 1.750383 0.000000 13 H 2.544928 2.375735 0.000000 14 H 3.059732 2.544622 1.750382 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7224808 4.5700562 3.9938511 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9848006798 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.01D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000085 0.000205 -0.000116 Rot= 1.000000 -0.000026 -0.000005 0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507545701 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006414 0.000624741 0.000517689 2 6 -0.000126429 -0.001126544 -0.000580996 3 6 0.000517727 0.001137986 -0.000299215 4 6 -0.000360770 -0.000630572 0.000370593 5 1 -0.000005025 0.000002636 0.000000330 6 1 -0.000002518 0.000001997 -0.000000736 7 1 0.000001351 0.000001218 -0.000000522 8 1 0.000000932 -0.000003213 -0.000001792 9 1 -0.000001019 -0.000002918 -0.000001645 10 1 -0.000005796 0.000002495 -0.000003344 11 1 -0.000004524 -0.000000279 0.000000231 12 1 -0.000001731 -0.000005974 0.000002143 13 1 0.000002586 -0.000000025 -0.000000579 14 1 -0.000008371 -0.000001547 -0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137986 RMS 0.000330906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728765 RMS 0.000155921 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 81 out of 101 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= -3.48D-07 DEPred=-3.47D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.25D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00221 0.00279 0.01378 0.03644 0.04018 Eigenvalues --- 0.04059 0.04601 0.04625 0.04719 0.05245 Eigenvalues --- 0.07202 0.07360 0.10284 0.10848 0.12212 Eigenvalues --- 0.12304 0.14126 0.14337 0.15377 0.15998 Eigenvalues --- 0.20909 0.21544 0.27378 0.29087 0.29982 Eigenvalues --- 0.32371 0.33024 0.33283 0.33376 0.33581 Eigenvalues --- 0.33780 0.33933 0.34141 0.34316 0.34886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.50879236D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19403 -0.19403 Iteration 1 RMS(Cart)= 0.00024732 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89297 0.00000 0.00000 0.00001 0.00002 2.89298 R2 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R3 2.06707 0.00000 -0.00000 0.00001 0.00001 2.06707 R4 2.06482 -0.00000 0.00003 -0.00003 -0.00000 2.06482 R5 2.90114 0.00001 0.00001 0.00001 0.00002 2.90116 R6 2.06923 0.00000 0.00001 -0.00001 -0.00000 2.06923 R7 2.07129 -0.00000 -0.00002 0.00002 -0.00000 2.07129 R8 2.89294 0.00001 -0.00000 0.00001 0.00001 2.89295 R9 2.07129 0.00000 -0.00002 0.00002 0.00000 2.07129 R10 2.06925 -0.00000 -0.00000 -0.00001 -0.00001 2.06924 R11 2.06489 -0.00000 -0.00001 -0.00001 -0.00002 2.06487 R12 2.06707 0.00000 -0.00000 0.00001 0.00001 2.06708 R13 2.06483 -0.00000 0.00002 -0.00003 -0.00001 2.06482 A1 1.94049 0.00000 0.00008 -0.00009 -0.00000 1.94048 A2 1.93576 0.00000 0.00002 -0.00001 0.00001 1.93577 A3 1.95390 0.00000 -0.00012 0.00014 0.00002 1.95393 A4 1.87860 -0.00000 0.00001 -0.00003 -0.00003 1.87858 A5 1.87370 -0.00000 0.00002 -0.00004 -0.00003 1.87367 A6 1.87802 -0.00000 -0.00001 0.00003 0.00002 1.87804 A7 1.99309 -0.00001 -0.00017 0.00013 -0.00004 1.99304 A8 1.89646 0.00029 -0.00004 0.00003 -0.00001 1.89645 A9 1.91447 -0.00029 0.00009 -0.00013 -0.00004 1.91443 A10 1.89837 -0.00001 0.00003 -0.00006 -0.00003 1.89834 A11 1.90520 0.00002 0.00008 0.00004 0.00012 1.90532 A12 1.85083 -0.00000 0.00002 -0.00002 -0.00000 1.85083 A13 1.99297 0.00001 -0.00014 0.00019 0.00005 1.99302 A14 1.90545 0.00000 -0.00004 -0.00004 -0.00007 1.90538 A15 1.89828 -0.00001 0.00009 -0.00008 0.00001 1.89828 A16 1.91446 -0.00029 0.00013 -0.00014 -0.00001 1.91445 A17 1.89644 0.00029 -0.00004 0.00007 0.00003 1.89647 A18 1.85082 -0.00000 0.00001 -0.00002 -0.00001 1.85081 A19 1.94047 0.00000 0.00009 -0.00008 0.00000 1.94048 A20 1.93580 -0.00000 -0.00000 -0.00001 -0.00001 1.93579 A21 1.95389 0.00000 -0.00013 0.00013 -0.00000 1.95389 A22 1.87854 0.00000 0.00003 -0.00002 0.00001 1.87855 A23 1.87370 -0.00000 0.00004 -0.00003 0.00001 1.87371 A24 1.87806 0.00000 -0.00002 0.00001 -0.00000 1.87805 D1 -3.12011 -0.00013 0.00010 0.00045 0.00056 -3.11955 D2 -0.99773 0.00007 -0.00001 0.00049 0.00048 -0.99725 D3 1.01832 0.00007 0.00005 0.00041 0.00046 1.01878 D4 -1.03045 -0.00013 0.00018 0.00035 0.00052 -1.02992 D5 1.09193 0.00007 0.00007 0.00038 0.00045 1.09238 D6 3.10798 0.00007 0.00012 0.00030 0.00043 3.10841 D7 1.06744 -0.00013 0.00010 0.00047 0.00058 1.06801 D8 -3.09337 0.00007 -0.00000 0.00051 0.00050 -3.09287 D9 -1.07732 0.00007 0.00005 0.00043 0.00048 -1.07684 D10 -1.25663 0.00073 -0.00000 0.00000 -0.00000 -1.25664 D11 0.89325 0.00036 0.00004 -0.00007 -0.00003 0.89321 D12 2.90540 0.00036 0.00008 -0.00016 -0.00008 2.90532 D13 2.90523 0.00036 0.00015 -0.00009 0.00006 2.90529 D14 -1.22808 -0.00001 0.00018 -0.00016 0.00003 -1.22805 D15 0.78407 -0.00001 0.00022 -0.00024 -0.00002 0.78405 D16 0.89315 0.00036 0.00006 -0.00004 0.00001 0.89316 D17 3.04303 -0.00001 0.00009 -0.00011 -0.00002 3.04301 D18 -1.22800 -0.00001 0.00014 -0.00020 -0.00007 -1.22807 D19 -3.11993 -0.00014 -0.00001 0.00026 0.00025 -3.11968 D20 -1.03033 -0.00014 0.00007 0.00018 0.00025 -1.03008 D21 1.06763 -0.00014 -0.00003 0.00027 0.00024 1.06786 D22 1.01826 0.00007 0.00004 0.00027 0.00031 1.01858 D23 3.10786 0.00007 0.00013 0.00019 0.00032 3.10818 D24 -1.07737 0.00007 0.00002 0.00029 0.00030 -1.07707 D25 -0.99776 0.00007 -0.00002 0.00034 0.00032 -0.99745 D26 1.09183 0.00007 0.00007 0.00025 0.00032 1.09215 D27 -3.09340 0.00007 -0.00004 0.00035 0.00031 -3.09309 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.833066D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1818 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9109 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9504 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6361 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3549 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6025 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1954 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.6592 -DE/DX = 0.0003 ! ! A9 A(1,2,14) 109.6909 -DE/DX = -0.0003 ! ! A10 A(3,2,13) 108.7687 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1599 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0447 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1889 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1743 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7632 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6904 -DE/DX = -0.0003 ! ! A17 A(4,3,12) 108.6581 -DE/DX = 0.0003 ! ! A18 A(11,3,12) 106.0442 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.181 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9131 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9496 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6325 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3554 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6048 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.7689 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) -57.1656 -DE/DX = 0.0001 ! ! D3 D(8,1,2,14) 58.3456 -DE/DX = 0.0001 ! ! D4 D(9,1,2,3) -59.0404 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 62.5629 -DE/DX = 0.0001 ! ! D6 D(9,1,2,14) 178.0741 -DE/DX = 0.0001 ! ! D7 D(10,1,2,3) 61.1597 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -177.237 -DE/DX = 0.0001 ! ! D9 D(10,1,2,14) -61.7258 -DE/DX = 0.0001 ! ! D10 D(1,2,3,4) -71.9999 -DE/DX = 0.0007 ! ! D11 D(1,2,3,11) 51.1793 -DE/DX = 0.0004 ! ! D12 D(1,2,3,12) 166.4671 -DE/DX = 0.0004 ! ! D13 D(13,2,3,4) 166.4572 -DE/DX = 0.0004 ! ! D14 D(13,2,3,11) -70.3637 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 44.9241 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 51.1736 -DE/DX = 0.0004 ! ! D17 D(14,2,3,11) 174.3528 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -70.3595 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.7587 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -59.0336 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 61.1704 -DE/DX = -0.0001 ! ! D22 D(11,3,4,5) 58.3422 -DE/DX = 0.0001 ! ! D23 D(11,3,4,6) 178.0672 -DE/DX = 0.0001 ! ! D24 D(11,3,4,7) -61.7288 -DE/DX = 0.0001 ! ! D25 D(12,3,4,5) -57.1676 -DE/DX = 0.0001 ! ! D26 D(12,3,4,6) 62.5574 -DE/DX = 0.0001 ! ! D27 D(12,3,4,7) -177.2385 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00921686 RMS(Int)= 0.00637321 Iteration 2 RMS(Cart)= 0.00004676 RMS(Int)= 0.00637313 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00637313 Iteration 1 RMS(Cart)= 0.00607690 RMS(Int)= 0.00419678 Iteration 2 RMS(Cart)= 0.00400561 RMS(Int)= 0.00464427 Iteration 3 RMS(Cart)= 0.00263939 RMS(Int)= 0.00533865 Iteration 4 RMS(Cart)= 0.00173877 RMS(Int)= 0.00591127 Iteration 5 RMS(Cart)= 0.00114530 RMS(Int)= 0.00632450 Iteration 6 RMS(Cart)= 0.00075433 RMS(Int)= 0.00660924 Iteration 7 RMS(Cart)= 0.00049679 RMS(Int)= 0.00680150 Iteration 8 RMS(Cart)= 0.00032717 RMS(Int)= 0.00692998 Iteration 9 RMS(Cart)= 0.00021546 RMS(Int)= 0.00701536 Iteration 10 RMS(Cart)= 0.00014189 RMS(Int)= 0.00707190 Iteration 11 RMS(Cart)= 0.00009344 RMS(Int)= 0.00710927 Iteration 12 RMS(Cart)= 0.00006153 RMS(Int)= 0.00713394 Iteration 13 RMS(Cart)= 0.00004052 RMS(Int)= 0.00715021 Iteration 14 RMS(Cart)= 0.00002668 RMS(Int)= 0.00716093 Iteration 15 RMS(Cart)= 0.00001757 RMS(Int)= 0.00716800 Iteration 16 RMS(Cart)= 0.00001157 RMS(Int)= 0.00717265 Iteration 17 RMS(Cart)= 0.00000762 RMS(Int)= 0.00717572 Iteration 18 RMS(Cart)= 0.00000502 RMS(Int)= 0.00717774 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00717907 Iteration 20 RMS(Cart)= 0.00000218 RMS(Int)= 0.00717994 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718052 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608634 -0.360328 0.935621 2 6 0 0.604744 0.216242 0.201404 3 6 0 1.957111 -0.216234 0.785378 4 6 0 2.254602 0.360307 2.172044 5 1 0 3.230709 0.030275 2.535716 6 1 0 2.262883 1.453860 2.146689 7 1 0 1.510460 0.052485 2.910609 8 1 0 -1.542635 -0.030390 0.474383 9 1 0 -0.595759 -1.453880 0.912296 10 1 0 -0.636141 -0.052439 1.983681 11 1 0 1.987258 -1.309736 0.854348 12 1 0 2.749053 0.064670 0.083285 13 1 0 0.572751 -0.064574 -0.856483 14 1 0 0.533892 1.309743 0.226863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530945 0.000000 3 C 2.574176 1.535238 0.000000 4 C 3.200964 2.574142 1.530928 0.000000 5 H 4.177730 3.518421 2.178646 1.092686 0.000000 6 H 3.606047 2.839940 2.176207 1.093879 1.764830 7 H 2.926013 2.861281 2.188221 1.092694 1.760765 8 H 1.092684 2.178665 3.518448 4.177763 5.199768 9 H 1.093877 2.176209 2.839898 3.605939 4.413622 10 H 1.092694 2.188263 2.861418 2.926129 3.906931 11 H 2.765255 2.160160 1.096090 2.144024 2.483706 12 H 3.490152 2.152903 1.094995 2.166749 2.499519 13 H 2.166743 1.094991 2.152942 3.490146 4.310539 14 H 2.144025 1.096090 2.160115 2.765140 3.773680 6 7 8 9 10 6 H 0.000000 7 H 1.764530 0.000000 8 H 4.413794 3.906847 0.000000 9 H 4.260342 3.270863 1.764842 0.000000 10 H 3.271063 2.340534 1.760738 1.764520 0.000000 11 H 3.063263 2.512208 3.773757 2.587684 3.120642 12 H 2.534532 3.086750 4.310520 3.765770 3.883910 13 H 3.765798 3.883810 2.499446 2.534594 3.086761 14 H 2.587646 3.120397 2.483785 3.063257 2.512156 11 12 13 14 11 H 0.000000 12 H 1.750389 0.000000 13 H 2.545231 2.374060 0.000000 14 H 3.060667 2.545145 1.750399 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.4903882 4.6488418 4.0147864 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1205163551 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.21D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.002062 0.002314 -0.004750 Rot= 1.000000 -0.000182 -0.000002 0.000400 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507446716 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066605 -0.001666016 -0.001358624 2 6 -0.000119278 0.001839061 0.001874988 3 6 -0.001276919 -0.001837460 0.001377578 4 6 0.001030119 0.001666182 -0.000882628 5 1 0.000014820 0.000042965 -0.000050708 6 1 0.000070011 0.000207496 0.000393910 7 1 0.000163060 -0.000147237 -0.000452977 8 1 0.000027203 -0.000043474 -0.000049527 9 1 -0.000335683 -0.000208821 0.000217350 10 1 0.000218280 0.000148505 -0.000434000 11 1 -0.000358012 -0.000557982 -0.001857253 12 1 0.000568692 0.000910586 0.001574486 13 1 -0.001530992 -0.000912358 0.000664687 14 1 0.001595306 0.000558552 -0.001017281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874988 RMS 0.000963835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917962 RMS 0.000674392 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.00279 0.01377 0.03633 0.04018 Eigenvalues --- 0.04062 0.04601 0.04625 0.04719 0.05253 Eigenvalues --- 0.07204 0.07357 0.10284 0.10840 0.12213 Eigenvalues --- 0.12304 0.14115 0.14331 0.15378 0.15990 Eigenvalues --- 0.20884 0.21560 0.27376 0.29089 0.29989 Eigenvalues --- 0.32370 0.33025 0.33282 0.33375 0.33579 Eigenvalues --- 0.33777 0.33933 0.34139 0.34316 0.34884 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88283996D-04 EMin= 2.20775230D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02170890 RMS(Int)= 0.00029175 Iteration 2 RMS(Cart)= 0.00031319 RMS(Int)= 0.00006019 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006019 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89307 0.00001 0.00000 -0.00010 -0.00010 2.89297 R2 2.06487 -0.00002 0.00000 -0.00004 -0.00004 2.06483 R3 2.06713 0.00020 0.00000 0.00028 0.00028 2.06741 R4 2.06489 -0.00038 0.00000 -0.00058 -0.00058 2.06431 R5 2.90118 0.00015 0.00000 -0.00075 -0.00075 2.90043 R6 2.06923 -0.00036 0.00000 0.00000 0.00000 2.06923 R7 2.07131 0.00043 0.00000 0.00033 0.00033 2.07163 R8 2.89304 0.00001 0.00000 -0.00015 -0.00015 2.89289 R9 2.07131 0.00043 0.00000 0.00036 0.00036 2.07167 R10 2.06924 -0.00036 0.00000 -0.00008 -0.00008 2.06916 R11 2.06488 -0.00002 0.00000 -0.00014 -0.00014 2.06473 R12 2.06713 0.00020 0.00000 0.00027 0.00027 2.06741 R13 2.06489 -0.00038 0.00000 -0.00060 -0.00060 2.06429 A1 1.94047 -0.00007 0.00000 -0.00146 -0.00146 1.93901 A2 1.93579 0.00070 0.00000 0.00123 0.00123 1.93702 A3 1.95393 -0.00057 0.00000 0.00067 0.00067 1.95460 A4 1.87855 -0.00023 0.00000 -0.00057 -0.00057 1.87798 A5 1.87368 0.00019 0.00000 -0.00038 -0.00038 1.87330 A6 1.87804 -0.00003 0.00000 0.00047 0.00047 1.87851 A7 1.99286 0.00071 0.00000 0.00321 0.00309 1.99595 A8 1.92154 -0.00192 0.00000 -0.02275 -0.02272 1.89882 A9 1.88951 0.00152 0.00000 0.02175 0.02176 1.91127 A10 1.89757 0.00079 0.00000 -0.00096 -0.00106 1.89651 A11 1.90619 -0.00124 0.00000 -0.00105 -0.00123 1.90496 A12 1.85084 0.00009 0.00000 -0.00026 -0.00012 1.85072 A13 1.99284 0.00071 0.00000 0.00386 0.00375 1.99659 A14 1.90625 -0.00125 0.00000 -0.00238 -0.00255 1.90370 A15 1.89751 0.00079 0.00000 -0.00075 -0.00084 1.89667 A16 1.88953 0.00152 0.00000 0.02198 0.02198 1.91152 A17 1.92156 -0.00192 0.00000 -0.02250 -0.02246 1.89910 A18 1.85082 0.00009 0.00000 -0.00035 -0.00021 1.85061 A19 1.94046 -0.00007 0.00000 -0.00140 -0.00140 1.93906 A20 1.93581 0.00070 0.00000 0.00107 0.00107 1.93688 A21 1.95389 -0.00057 0.00000 0.00052 0.00052 1.95441 A22 1.87853 -0.00023 0.00000 -0.00032 -0.00032 1.87821 A23 1.87372 0.00019 0.00000 -0.00016 -0.00016 1.87356 A24 1.87806 -0.00003 0.00000 0.00027 0.00027 1.87832 D1 -3.13135 -0.00010 0.00000 0.02930 0.02932 -3.10202 D2 -0.99134 -0.00002 0.00000 0.01290 0.01297 -0.97837 D3 1.02467 -0.00009 0.00000 0.01254 0.01245 1.03712 D4 -1.04174 0.00004 0.00000 0.02844 0.02846 -1.01329 D5 1.09826 0.00011 0.00000 0.01203 0.01210 1.11036 D6 3.11427 0.00004 0.00000 0.01168 0.01158 3.12586 D7 1.05621 0.00010 0.00000 0.03034 0.03036 1.08657 D8 -3.08697 0.00017 0.00000 0.01394 0.01401 -3.07296 D9 -1.07096 0.00011 0.00000 0.01358 0.01349 -1.05747 D10 -1.19381 -0.00181 0.00000 0.00000 0.00001 -1.19380 D11 0.92422 -0.00028 0.00000 0.02925 0.02924 0.95346 D12 2.93639 -0.00041 0.00000 0.02714 0.02716 2.96354 D13 2.93636 -0.00041 0.00000 0.02809 0.02811 2.96446 D14 -1.22880 0.00111 0.00000 0.05734 0.05733 -1.17146 D15 0.78337 0.00098 0.00000 0.05523 0.05525 0.83862 D16 0.92417 -0.00028 0.00000 0.02950 0.02949 0.95366 D17 3.04220 0.00124 0.00000 0.05875 0.05871 3.10091 D18 -1.22882 0.00111 0.00000 0.05664 0.05663 -1.17218 D19 -3.13148 -0.00010 0.00000 0.02740 0.02742 -3.10405 D20 -1.04190 0.00003 0.00000 0.02678 0.02680 -1.01510 D21 1.05606 0.00010 0.00000 0.02821 0.02824 1.08430 D22 1.02447 -0.00009 0.00000 0.01173 0.01164 1.03611 D23 3.11404 0.00004 0.00000 0.01111 0.01102 3.12506 D24 -1.07118 0.00011 0.00000 0.01255 0.01245 -1.05873 D25 -0.99154 -0.00002 0.00000 0.01194 0.01200 -0.97954 D26 1.09803 0.00011 0.00000 0.01132 0.01138 1.10941 D27 -3.08719 0.00018 0.00000 0.01275 0.01282 -3.07437 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.056238 0.001800 NO RMS Displacement 0.021682 0.001200 NO Predicted change in Energy=-1.989580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613922 -0.353522 0.935783 2 6 0 0.603812 0.218629 0.205442 3 6 0 1.954673 -0.217907 0.788832 4 6 0 2.258499 0.353290 2.176248 5 1 0 3.246092 0.039893 2.523002 6 1 0 2.244703 1.447122 2.161043 7 1 0 1.531683 0.023767 2.922195 8 1 0 -1.543769 -0.042091 0.453802 9 1 0 -0.591985 -1.447327 0.936657 10 1 0 -0.659815 -0.022679 1.975854 11 1 0 1.991195 -1.312898 0.827430 12 1 0 2.749088 0.087056 0.099756 13 1 0 0.560725 -0.086867 -0.845187 14 1 0 0.549314 1.313535 0.204976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530891 0.000000 3 C 2.576367 1.534840 0.000000 4 C 3.207669 2.576859 1.530849 0.000000 5 H 4.192105 3.519187 2.177514 1.092610 0.000000 6 H 3.593788 2.833036 2.177016 1.094024 1.764678 7 H 2.948186 2.877440 2.188279 1.092375 1.760345 8 H 1.092663 2.177559 3.518843 4.192898 5.218341 9 H 1.094026 2.177157 2.831748 3.592224 4.411253 10 H 1.092388 2.188456 2.877965 2.949249 3.944540 11 H 2.778269 2.158072 1.096280 2.160312 2.505948 12 H 3.493263 2.151905 1.094953 2.150204 2.474138 13 H 2.150059 1.094992 2.151810 3.493601 4.309521 14 H 2.160156 1.096262 2.158990 2.780162 3.777304 6 7 8 9 10 6 H 0.000000 7 H 1.764564 0.000000 8 H 4.414176 3.944073 0.000000 9 H 4.233646 3.258289 1.764576 0.000000 10 H 3.260496 2.387547 1.760226 1.764697 0.000000 11 H 3.075793 2.527027 3.774986 2.588981 3.164079 12 H 2.520533 3.074449 4.309368 3.770611 3.892609 13 H 3.771780 3.892065 2.473514 2.520825 3.074429 14 H 2.591985 3.164148 2.506119 3.075757 2.526553 11 12 13 14 11 H 0.000000 12 H 1.750366 0.000000 13 H 2.519335 2.390001 0.000000 14 H 3.060167 2.520780 1.750457 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5267454 4.6325441 4.0038219 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0585683642 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.27D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001359 0.005469 0.003338 Rot= 0.999999 -0.000446 -0.000010 0.000904 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507642159 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023013 0.000232689 0.000131304 2 6 -0.000106353 -0.000434944 -0.000173375 3 6 0.000175774 0.000373772 -0.000103863 4 6 -0.000182757 -0.000191216 0.000053375 5 1 0.000030297 -0.000004930 0.000013293 6 1 -0.000000779 -0.000012665 0.000014523 7 1 -0.000059079 -0.000012854 -0.000000099 8 1 -0.000007379 0.000006292 -0.000006090 9 1 0.000009291 0.000015762 0.000019579 10 1 0.000059776 -0.000004613 0.000036260 11 1 0.000030631 0.000013286 -0.000007676 12 1 0.000040673 0.000035562 0.000026540 13 1 -0.000028030 -0.000008816 0.000006335 14 1 0.000060947 -0.000007325 -0.000010107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434944 RMS 0.000117224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300236 RMS 0.000075683 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 82 out of 101 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= -1.95D-04 DEPred=-1.99D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 9.3113D-01 4.7394D-01 Trust test= 9.82D-01 RLast= 1.58D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00279 0.01394 0.03640 0.04020 Eigenvalues --- 0.04059 0.04605 0.04627 0.04720 0.05239 Eigenvalues --- 0.07203 0.07365 0.10142 0.10853 0.12210 Eigenvalues --- 0.12305 0.14136 0.14374 0.15234 0.15999 Eigenvalues --- 0.21003 0.21564 0.27377 0.29086 0.30038 Eigenvalues --- 0.32374 0.33024 0.33286 0.33378 0.33578 Eigenvalues --- 0.33787 0.33936 0.34142 0.34318 0.34885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.56347306D-07 EMin= 2.24851531D-03 Quartic linear search produced a step of 0.00644. Iteration 1 RMS(Cart)= 0.00165396 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89297 -0.00003 -0.00000 -0.00007 -0.00007 2.89289 R2 2.06483 0.00001 -0.00000 -0.00000 -0.00000 2.06483 R3 2.06741 -0.00002 0.00000 -0.00005 -0.00005 2.06736 R4 2.06431 0.00003 -0.00000 0.00009 0.00009 2.06440 R5 2.90043 -0.00003 -0.00000 0.00001 0.00001 2.90043 R6 2.06923 -0.00000 0.00000 0.00001 0.00001 2.06925 R7 2.07163 -0.00001 0.00000 -0.00007 -0.00007 2.07157 R8 2.89289 -0.00006 -0.00000 -0.00008 -0.00008 2.89281 R9 2.07167 -0.00001 0.00000 -0.00008 -0.00008 2.07159 R10 2.06916 0.00002 -0.00000 0.00008 0.00008 2.06924 R11 2.06473 0.00003 -0.00000 0.00010 0.00010 2.06484 R12 2.06741 -0.00001 0.00000 -0.00006 -0.00005 2.06735 R13 2.06429 0.00004 -0.00000 0.00010 0.00010 2.06439 A1 1.93901 0.00002 -0.00001 0.00034 0.00033 1.93934 A2 1.93702 0.00001 0.00001 -0.00009 -0.00008 1.93694 A3 1.95460 -0.00007 0.00000 -0.00046 -0.00046 1.95414 A4 1.87798 0.00000 -0.00000 0.00022 0.00022 1.87820 A5 1.87330 0.00004 -0.00000 0.00029 0.00028 1.87358 A6 1.87851 0.00000 0.00000 -0.00027 -0.00027 1.87825 A7 1.99595 -0.00008 0.00002 -0.00048 -0.00046 1.99549 A8 1.89882 0.00012 -0.00015 0.00001 -0.00013 1.89869 A9 1.91127 -0.00005 0.00014 0.00048 0.00062 1.91189 A10 1.89651 0.00006 -0.00001 0.00047 0.00047 1.89697 A11 1.90496 -0.00002 -0.00001 -0.00051 -0.00052 1.90445 A12 1.85072 -0.00001 -0.00000 0.00006 0.00006 1.85078 A13 1.99659 -0.00019 0.00002 -0.00108 -0.00106 1.99553 A14 1.90370 0.00008 -0.00002 0.00052 0.00050 1.90420 A15 1.89667 0.00008 -0.00001 0.00044 0.00043 1.89711 A16 1.91152 -0.00006 0.00014 0.00031 0.00045 1.91197 A17 1.89910 0.00015 -0.00014 -0.00024 -0.00038 1.89872 A18 1.85061 -0.00003 -0.00000 0.00014 0.00014 1.85075 A19 1.93906 0.00001 -0.00001 0.00025 0.00024 1.93930 A20 1.93688 0.00003 0.00001 0.00002 0.00002 1.93690 A21 1.95441 -0.00006 0.00000 -0.00031 -0.00031 1.95410 A22 1.87821 -0.00001 -0.00000 -0.00000 -0.00000 1.87820 A23 1.87356 0.00003 -0.00000 0.00011 0.00011 1.87367 A24 1.87832 0.00001 0.00000 -0.00006 -0.00006 1.87827 D1 -3.10202 -0.00009 0.00019 -0.00282 -0.00263 -3.10465 D2 -0.97837 0.00002 0.00008 -0.00252 -0.00244 -0.98081 D3 1.03712 0.00004 0.00008 -0.00218 -0.00210 1.03502 D4 -1.01329 -0.00007 0.00018 -0.00238 -0.00220 -1.01548 D5 1.11036 0.00004 0.00008 -0.00209 -0.00201 1.10836 D6 3.12586 0.00007 0.00007 -0.00174 -0.00167 3.12419 D7 1.08657 -0.00010 0.00020 -0.00310 -0.00291 1.08367 D8 -3.07296 0.00001 0.00009 -0.00281 -0.00272 -3.07568 D9 -1.05747 0.00003 0.00009 -0.00246 -0.00238 -1.05985 D10 -1.19380 0.00030 0.00000 0.00000 -0.00000 -1.19380 D11 0.95346 0.00014 0.00019 0.00004 0.00022 0.95368 D12 2.96354 0.00019 0.00017 0.00072 0.00089 2.96443 D13 2.96446 0.00015 0.00018 -0.00004 0.00014 2.96460 D14 -1.17146 -0.00001 0.00037 -0.00001 0.00036 -1.17110 D15 0.83862 0.00004 0.00036 0.00067 0.00103 0.83965 D16 0.95366 0.00015 0.00019 -0.00010 0.00009 0.95374 D17 3.10091 -0.00001 0.00038 -0.00007 0.00031 3.10123 D18 -1.17218 0.00004 0.00036 0.00061 0.00098 -1.17121 D19 -3.10405 -0.00006 0.00018 -0.00151 -0.00134 -3.10539 D20 -1.01510 -0.00005 0.00017 -0.00134 -0.00116 -1.01626 D21 1.08430 -0.00006 0.00018 -0.00161 -0.00143 1.08287 D22 1.03611 0.00003 0.00007 -0.00165 -0.00158 1.03453 D23 3.12506 0.00004 0.00007 -0.00148 -0.00141 3.12365 D24 -1.05873 0.00002 0.00008 -0.00175 -0.00167 -1.06040 D25 -0.97954 0.00002 0.00008 -0.00186 -0.00178 -0.98132 D26 1.10941 0.00003 0.00007 -0.00168 -0.00161 1.10781 D27 -3.07437 0.00001 0.00008 -0.00196 -0.00187 -3.07625 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005815 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-4.351120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613317 -0.353702 0.936144 2 6 0 0.604002 0.218501 0.205234 3 6 0 1.954833 -0.218309 0.788497 4 6 0 2.257496 0.353622 2.175820 5 1 0 3.244367 0.039643 2.524272 6 1 0 2.244620 1.447424 2.159838 7 1 0 1.529186 0.025252 2.920895 8 1 0 -1.543680 -0.040360 0.456405 9 1 0 -0.592372 -1.447503 0.935060 10 1 0 -0.656737 -0.024903 1.977017 11 1 0 1.991719 -1.313245 0.827114 12 1 0 2.749670 0.087103 0.100037 13 1 0 0.560215 -0.086935 -0.845390 14 1 0 0.550292 1.313411 0.204892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530852 0.000000 3 C 2.575951 1.534843 0.000000 4 C 3.206036 2.575948 1.530809 0.000000 5 H 4.190297 3.518729 2.177694 1.092664 0.000000 6 H 3.592950 2.832377 2.176975 1.093995 1.764697 7 H 2.945023 2.875435 2.188063 1.092428 1.760501 8 H 1.092661 2.177758 3.518741 4.190530 5.216116 9 H 1.094002 2.177045 2.832076 3.592393 4.411096 10 H 1.092434 2.188132 2.875811 2.945430 3.939831 11 H 2.778276 2.158411 1.096238 2.160576 2.505948 12 H 3.493288 2.152260 1.094997 2.149917 2.474650 13 H 2.149932 1.094998 2.152163 3.493217 4.309909 14 H 2.160551 1.096226 2.158586 2.778542 3.776247 6 7 8 9 10 6 H 0.000000 7 H 1.764548 0.000000 8 H 4.412075 3.939609 0.000000 9 H 4.234290 3.257846 1.764695 0.000000 10 H 3.258688 2.381529 1.760445 1.764542 0.000000 11 H 3.075940 2.527732 3.775805 2.589827 3.161712 12 H 2.519589 3.074190 4.309999 3.771144 3.890914 13 H 3.771323 3.890552 2.474513 2.519843 3.074216 14 H 2.590467 3.161370 2.506127 3.075951 2.527535 11 12 13 14 11 H 0.000000 12 H 1.750459 0.000000 13 H 2.519982 2.391199 0.000000 14 H 3.060097 2.520335 1.750475 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5204645 4.6360936 4.0062775 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.0727072208 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 8.27D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000009 -0.000405 -0.000192 Rot= 1.000000 0.000051 0.000006 -0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507642586 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005190 0.000282590 0.000208100 2 6 -0.000062599 -0.000515731 -0.000252947 3 6 0.000214880 0.000496993 -0.000115176 4 6 -0.000148886 -0.000280972 0.000145084 5 1 -0.000001972 0.000002294 0.000003197 6 1 -0.000003867 -0.000000191 0.000002392 7 1 -0.000002632 0.000000136 0.000003734 8 1 0.000001839 0.000000982 -0.000004317 9 1 0.000003035 0.000003813 -0.000000312 10 1 0.000000565 -0.000001344 -0.000001875 11 1 0.000012919 0.000002244 0.000011151 12 1 -0.000005821 0.000004281 -0.000001414 13 1 -0.000000864 0.000001416 0.000002019 14 1 -0.000001406 0.000003491 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515731 RMS 0.000145255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319591 RMS 0.000068527 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 82 out of 101 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= -4.26D-07 DEPred=-4.35D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 8.89D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00231 0.00277 0.01384 0.03551 0.04022 Eigenvalues --- 0.04062 0.04607 0.04630 0.04688 0.05235 Eigenvalues --- 0.07179 0.07326 0.10391 0.10820 0.12206 Eigenvalues --- 0.12306 0.14144 0.14372 0.15400 0.15984 Eigenvalues --- 0.21145 0.21575 0.27420 0.29123 0.30299 Eigenvalues --- 0.32376 0.33029 0.33281 0.33367 0.33558 Eigenvalues --- 0.33743 0.33935 0.34145 0.34346 0.34885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.78624278D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95764 0.04236 Iteration 1 RMS(Cart)= 0.00019133 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89289 -0.00001 0.00000 -0.00003 -0.00002 2.89287 R2 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R3 2.06736 -0.00000 0.00000 -0.00001 -0.00001 2.06735 R4 2.06440 -0.00000 -0.00000 0.00001 0.00000 2.06440 R5 2.90043 0.00001 -0.00000 0.00003 0.00003 2.90046 R6 2.06925 -0.00000 -0.00000 -0.00001 -0.00001 2.06924 R7 2.07157 0.00000 0.00000 0.00001 0.00001 2.07158 R8 2.89281 -0.00000 0.00000 -0.00000 0.00000 2.89281 R9 2.07159 -0.00000 0.00000 -0.00001 -0.00001 2.07158 R10 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R11 2.06484 -0.00000 -0.00000 0.00001 0.00000 2.06484 R12 2.06735 -0.00000 0.00000 -0.00001 -0.00000 2.06735 R13 2.06439 0.00000 -0.00000 0.00002 0.00001 2.06440 A1 1.93934 -0.00000 -0.00001 -0.00001 -0.00002 1.93932 A2 1.93694 -0.00000 0.00000 -0.00001 -0.00000 1.93693 A3 1.95414 -0.00000 0.00002 -0.00003 -0.00001 1.95413 A4 1.87820 0.00000 -0.00001 0.00004 0.00003 1.87823 A5 1.87358 0.00000 -0.00001 0.00003 0.00002 1.87360 A6 1.87825 0.00000 0.00001 -0.00003 -0.00002 1.87823 A7 1.99549 0.00001 0.00002 0.00005 0.00007 1.99556 A8 1.89869 0.00012 0.00001 -0.00001 -0.00001 1.89868 A9 1.91189 -0.00013 -0.00003 -0.00001 -0.00003 1.91186 A10 1.89697 -0.00000 -0.00002 0.00005 0.00003 1.89700 A11 1.90445 0.00000 0.00002 -0.00007 -0.00005 1.90440 A12 1.85078 0.00000 -0.00000 -0.00001 -0.00001 1.85078 A13 1.99553 0.00001 0.00004 -0.00003 0.00001 1.99554 A14 1.90420 0.00002 -0.00002 0.00019 0.00017 1.90437 A15 1.89711 -0.00002 -0.00002 -0.00011 -0.00013 1.89698 A16 1.91197 -0.00014 -0.00002 -0.00005 -0.00006 1.91190 A17 1.89872 0.00013 0.00002 -0.00003 -0.00001 1.89871 A18 1.85075 0.00000 -0.00001 0.00002 0.00002 1.85076 A19 1.93930 0.00000 -0.00001 0.00001 -0.00000 1.93930 A20 1.93690 0.00000 -0.00000 0.00002 0.00002 1.93692 A21 1.95410 0.00000 0.00001 -0.00001 0.00000 1.95411 A22 1.87820 -0.00000 0.00000 0.00000 0.00000 1.87821 A23 1.87367 -0.00000 -0.00000 -0.00001 -0.00002 1.87365 A24 1.87827 -0.00000 0.00000 -0.00002 -0.00002 1.87825 D1 -3.10465 -0.00006 0.00011 -0.00018 -0.00007 -3.10473 D2 -0.98081 0.00003 0.00010 -0.00010 0.00000 -0.98081 D3 1.03502 0.00003 0.00009 -0.00012 -0.00003 1.03499 D4 -1.01548 -0.00006 0.00009 -0.00014 -0.00005 -1.01554 D5 1.10836 0.00003 0.00009 -0.00006 0.00002 1.10838 D6 3.12419 0.00003 0.00007 -0.00008 -0.00001 3.12418 D7 1.08367 -0.00006 0.00012 -0.00021 -0.00008 1.08358 D8 -3.07568 0.00003 0.00012 -0.00012 -0.00001 -3.07568 D9 -1.05985 0.00003 0.00010 -0.00014 -0.00004 -1.05989 D10 -1.19380 0.00032 0.00000 0.00000 -0.00000 -1.19380 D11 0.95368 0.00016 -0.00001 0.00007 0.00006 0.95374 D12 2.96443 0.00016 -0.00004 0.00014 0.00010 2.96453 D13 2.96460 0.00016 -0.00001 -0.00005 -0.00006 2.96455 D14 -1.17110 -0.00001 -0.00002 0.00002 0.00000 -1.17110 D15 0.83965 -0.00000 -0.00004 0.00009 0.00004 0.83970 D16 0.95374 0.00016 -0.00000 -0.00003 -0.00003 0.95371 D17 3.10123 -0.00001 -0.00001 0.00004 0.00002 3.10125 D18 -1.17121 -0.00000 -0.00004 0.00011 0.00007 -1.17114 D19 -3.10539 -0.00005 0.00006 0.00036 0.00042 -3.10497 D20 -1.01626 -0.00005 0.00005 0.00039 0.00044 -1.01582 D21 1.08287 -0.00005 0.00006 0.00038 0.00044 1.08331 D22 1.03453 0.00003 0.00007 0.00017 0.00023 1.03476 D23 3.12365 0.00003 0.00006 0.00019 0.00025 3.12391 D24 -1.06040 0.00003 0.00007 0.00018 0.00025 -1.06015 D25 -0.98132 0.00003 0.00008 0.00018 0.00025 -0.98107 D26 1.10781 0.00003 0.00007 0.00021 0.00027 1.10808 D27 -3.07625 0.00003 0.00008 0.00019 0.00027 -3.07598 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-6.168631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.1161 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.9784 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.964 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.6128 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3482 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.333 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.7867 -DE/DX = 0.0001 ! ! A9 A(1,2,14) 109.5434 -DE/DX = -0.0001 ! ! A10 A(3,2,13) 108.6885 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.1167 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0421 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.3354 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.1024 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6961 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5477 -DE/DX = -0.0001 ! ! A17 A(4,3,12) 108.7885 -DE/DX = 0.0001 ! ! A18 A(11,3,12) 106.04 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1139 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9762 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9619 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6132 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3533 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6169 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.8836 -DE/DX = -0.0001 ! ! D2 D(8,1,2,13) -56.1965 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 59.3022 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -58.183 -DE/DX = -0.0001 ! ! D5 D(9,1,2,13) 63.5041 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 179.0028 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.0895 -DE/DX = -0.0001 ! ! D8 D(10,1,2,13) -176.2233 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -60.7247 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -68.3998 -DE/DX = 0.0003 ! ! D11 D(1,2,3,11) 54.6419 -DE/DX = 0.0002 ! ! D12 D(1,2,3,12) 169.8495 -DE/DX = 0.0002 ! ! D13 D(13,2,3,4) 169.8592 -DE/DX = 0.0002 ! ! D14 D(13,2,3,11) -67.0991 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 48.1086 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 54.6455 -DE/DX = 0.0002 ! ! D17 D(14,2,3,11) 177.6873 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -67.1051 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.9255 -DE/DX = -0.0001 ! ! D20 D(2,3,4,6) -58.2273 -DE/DX = -0.0001 ! ! D21 D(2,3,4,7) 62.0441 -DE/DX = -0.0001 ! ! D22 D(11,3,4,5) 59.274 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 178.9721 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -60.7565 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -56.2256 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 63.4726 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -176.256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00917702 RMS(Int)= 0.00637368 Iteration 2 RMS(Cart)= 0.00004602 RMS(Int)= 0.00637360 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637360 Iteration 1 RMS(Cart)= 0.00605073 RMS(Int)= 0.00419781 Iteration 2 RMS(Cart)= 0.00398868 RMS(Int)= 0.00464531 Iteration 3 RMS(Cart)= 0.00262852 RMS(Int)= 0.00533990 Iteration 4 RMS(Cart)= 0.00173184 RMS(Int)= 0.00591282 Iteration 5 RMS(Cart)= 0.00114091 RMS(Int)= 0.00632635 Iteration 6 RMS(Cart)= 0.00075156 RMS(Int)= 0.00661136 Iteration 7 RMS(Cart)= 0.00049505 RMS(Int)= 0.00680383 Iteration 8 RMS(Cart)= 0.00032608 RMS(Int)= 0.00693248 Iteration 9 RMS(Cart)= 0.00021478 RMS(Int)= 0.00701799 Iteration 10 RMS(Cart)= 0.00014146 RMS(Int)= 0.00707462 Iteration 11 RMS(Cart)= 0.00009317 RMS(Int)= 0.00711206 Iteration 12 RMS(Cart)= 0.00006137 RMS(Int)= 0.00713678 Iteration 13 RMS(Cart)= 0.00004042 RMS(Int)= 0.00715308 Iteration 14 RMS(Cart)= 0.00002662 RMS(Int)= 0.00716383 Iteration 15 RMS(Cart)= 0.00001753 RMS(Int)= 0.00717092 Iteration 16 RMS(Cart)= 0.00001155 RMS(Int)= 0.00717558 Iteration 17 RMS(Cart)= 0.00000761 RMS(Int)= 0.00717866 Iteration 18 RMS(Cart)= 0.00000501 RMS(Int)= 0.00718069 Iteration 19 RMS(Cart)= 0.00000330 RMS(Int)= 0.00718202 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718290 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718348 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602317 -0.340724 0.949203 2 6 0 0.607790 0.207972 0.188824 3 6 0 1.964188 -0.207923 0.774530 4 6 0 2.240397 0.340687 2.176758 5 1 0 3.227216 0.034199 2.531978 6 1 0 2.211579 1.434316 2.182173 7 1 0 1.507420 -0.012979 2.905564 8 1 0 -1.537523 -0.034438 0.474341 9 1 0 -0.586336 -1.434350 0.974075 10 1 0 -0.630431 0.013080 1.982416 11 1 0 2.016201 -1.301981 0.820144 12 1 0 2.754308 0.104060 0.083589 13 1 0 0.568949 -0.103945 -0.860088 14 1 0 0.538854 1.302027 0.182326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530883 0.000000 3 C 2.575868 1.534874 0.000000 4 C 3.170526 2.575831 1.530852 0.000000 5 H 4.160657 3.518801 2.177725 1.092670 0.000000 6 H 3.548097 2.837165 2.177065 1.094022 1.764711 7 H 2.895817 2.870337 2.188137 1.092471 1.760537 8 H 1.092664 2.177762 3.518834 4.160724 5.190502 9 H 1.094025 2.177102 2.837095 3.547904 4.373428 10 H 1.092472 2.188183 2.870519 2.895989 3.896653 11 H 2.792366 2.159200 1.096243 2.142201 2.486425 12 H 3.494860 2.151607 1.094999 2.168284 2.494621 13 H 2.168286 1.094996 2.151623 3.494835 4.311795 14 H 2.142196 1.096244 2.159221 2.792344 3.788871 6 7 8 9 10 6 H 0.000000 7 H 1.764596 0.000000 8 H 4.373751 3.896535 0.000000 9 H 4.185340 3.183513 1.764721 0.000000 10 H 3.183840 2.328796 1.760500 1.764582 0.000000 11 H 3.062779 2.503869 3.788825 2.610443 3.175677 12 H 2.543264 3.087389 4.311807 3.784120 3.882046 13 H 3.784156 3.881899 2.494545 2.543386 3.087400 14 H 2.610537 3.175435 2.486514 3.062789 2.503784 11 12 13 14 11 H 0.000000 12 H 1.750505 0.000000 13 H 2.520518 2.389473 0.000000 14 H 3.061083 2.520538 1.750511 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3043544 4.7150893 4.0265399 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2096068825 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001974 0.002341 -0.004567 Rot= 1.000000 -0.000172 0.000004 0.000428 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507468657 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108101 -0.002067365 -0.001581710 2 6 -0.000054413 0.002554744 0.002095240 3 6 -0.001488973 -0.002556826 0.001485392 4 6 0.001224207 0.002066517 -0.001005179 5 1 0.000019336 0.000049522 -0.000051598 6 1 0.000062577 0.000200182 0.000403625 7 1 0.000168498 -0.000136952 -0.000459862 8 1 0.000024067 -0.000049016 -0.000055405 9 1 -0.000338237 -0.000199386 0.000227809 10 1 0.000221232 0.000138163 -0.000443506 11 1 -0.000323142 -0.000517948 -0.001862374 12 1 0.000546293 0.000870401 0.001596349 13 1 -0.001532704 -0.000871454 0.000695966 14 1 0.001579359 0.000519418 -0.001044749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556826 RMS 0.001105070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214054 RMS 0.000731177 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00277 0.01383 0.03541 0.04023 Eigenvalues --- 0.04063 0.04607 0.04630 0.04688 0.05245 Eigenvalues --- 0.07181 0.07321 0.10385 0.10816 0.12206 Eigenvalues --- 0.12306 0.14129 0.14369 0.15402 0.15977 Eigenvalues --- 0.21120 0.21588 0.27417 0.29125 0.30304 Eigenvalues --- 0.32375 0.33029 0.33280 0.33367 0.33555 Eigenvalues --- 0.33739 0.33935 0.34143 0.34346 0.34884 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82207554D-04 EMin= 2.30663080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02027256 RMS(Int)= 0.00025747 Iteration 2 RMS(Cart)= 0.00027755 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005816 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89295 0.00002 0.00000 -0.00031 -0.00031 2.89263 R2 2.06484 -0.00001 0.00000 -0.00004 -0.00004 2.06480 R3 2.06741 0.00020 0.00000 0.00020 0.00020 2.06760 R4 2.06447 -0.00038 0.00000 -0.00049 -0.00049 2.06399 R5 2.90049 0.00023 0.00000 -0.00035 -0.00035 2.90014 R6 2.06924 -0.00036 0.00000 -0.00007 -0.00007 2.06918 R7 2.07160 0.00043 0.00000 0.00035 0.00035 2.07195 R8 2.89289 0.00002 0.00000 -0.00024 -0.00024 2.89265 R9 2.07160 0.00042 0.00000 0.00026 0.00026 2.07186 R10 2.06925 -0.00036 0.00000 -0.00004 -0.00004 2.06921 R11 2.06485 -0.00001 0.00000 -0.00002 -0.00002 2.06483 R12 2.06740 0.00020 0.00000 0.00022 0.00022 2.06762 R13 2.06447 -0.00038 0.00000 -0.00045 -0.00045 2.06402 A1 1.93931 -0.00007 0.00000 -0.00136 -0.00136 1.93795 A2 1.93696 0.00071 0.00000 0.00134 0.00134 1.93830 A3 1.95413 -0.00058 0.00000 0.00002 0.00002 1.95416 A4 1.87821 -0.00023 0.00000 -0.00025 -0.00025 1.87796 A5 1.87361 0.00019 0.00000 0.00005 0.00005 1.87367 A6 1.87823 -0.00002 0.00000 0.00018 0.00018 1.87841 A7 1.99533 0.00079 0.00000 0.00351 0.00340 1.99872 A8 1.92373 -0.00210 0.00000 -0.02243 -0.02239 1.90134 A9 1.88698 0.00165 0.00000 0.02153 0.02153 1.90851 A10 1.89621 0.00077 0.00000 -0.00020 -0.00028 1.89593 A11 1.90525 -0.00126 0.00000 -0.00208 -0.00224 1.90301 A12 1.85082 0.00010 0.00000 -0.00041 -0.00028 1.85054 A13 1.99531 0.00080 0.00000 0.00333 0.00321 1.99852 A14 1.90523 -0.00126 0.00000 -0.00131 -0.00148 1.90375 A15 1.89618 0.00077 0.00000 -0.00075 -0.00084 1.89535 A16 1.88702 0.00165 0.00000 0.02147 0.02147 1.90849 A17 1.92376 -0.00210 0.00000 -0.02245 -0.02241 1.90135 A18 1.85081 0.00010 0.00000 -0.00034 -0.00020 1.85061 A19 1.93929 -0.00007 0.00000 -0.00128 -0.00128 1.93801 A20 1.93694 0.00071 0.00000 0.00141 0.00141 1.93835 A21 1.95411 -0.00058 0.00000 0.00009 0.00009 1.95420 A22 1.87819 -0.00023 0.00000 -0.00034 -0.00034 1.87785 A23 1.87366 0.00019 0.00000 -0.00009 -0.00009 1.87357 A24 1.87826 -0.00002 0.00000 0.00019 0.00019 1.87844 D1 -3.11656 -0.00002 0.00000 0.02440 0.02442 -3.09214 D2 -0.97486 -0.00005 0.00000 0.00934 0.00940 -0.96546 D3 1.04087 -0.00014 0.00000 0.00892 0.00883 1.04970 D4 -1.02740 0.00011 0.00000 0.02407 0.02410 -1.00330 D5 1.11430 0.00008 0.00000 0.00901 0.00908 1.12338 D6 3.13004 -0.00000 0.00000 0.00859 0.00850 3.13854 D7 1.07174 0.00018 0.00000 0.02525 0.02527 1.09702 D8 -3.06974 0.00015 0.00000 0.01019 0.01025 -3.05949 D9 -1.05400 0.00006 0.00000 0.00977 0.00968 -1.04433 D10 -1.13098 -0.00221 0.00000 0.00000 0.00001 -1.13097 D11 0.98474 -0.00048 0.00000 0.02901 0.02900 1.01374 D12 2.99562 -0.00062 0.00000 0.02750 0.02752 3.02314 D13 2.99563 -0.00062 0.00000 0.02694 0.02695 3.02258 D14 -1.17183 0.00111 0.00000 0.05595 0.05595 -1.11589 D15 0.83904 0.00097 0.00000 0.05444 0.05446 0.89351 D16 0.98471 -0.00048 0.00000 0.02865 0.02863 1.01335 D17 3.10043 0.00126 0.00000 0.05766 0.05763 -3.12512 D18 -1.17188 0.00111 0.00000 0.05615 0.05615 -1.11573 D19 -3.11680 -0.00002 0.00000 0.02618 0.02620 -3.09061 D20 -1.02768 0.00011 0.00000 0.02584 0.02586 -1.00182 D21 1.07147 0.00018 0.00000 0.02711 0.02713 1.09860 D22 1.04065 -0.00014 0.00000 0.00987 0.00979 1.05043 D23 3.12977 -0.00000 0.00000 0.00954 0.00945 3.13922 D24 -1.05427 0.00006 0.00000 0.01081 0.01072 -1.04355 D25 -0.97512 -0.00005 0.00000 0.01024 0.01031 -0.96481 D26 1.11400 0.00008 0.00000 0.00990 0.00997 1.12397 D27 -3.07003 0.00015 0.00000 0.01118 0.01125 -3.05879 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.050632 0.001800 NO RMS Displacement 0.020247 0.001200 NO Predicted change in Energy=-1.954461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607664 -0.334129 0.949103 2 6 0 0.606894 0.209666 0.192644 3 6 0 1.962052 -0.210141 0.777948 4 6 0 2.243960 0.334239 2.180553 5 1 0 3.241146 0.044644 2.520638 6 1 0 2.193874 1.427126 2.195521 7 1 0 1.527819 -0.039772 2.915555 8 1 0 -1.538785 -0.043123 0.456964 9 1 0 -0.585238 -1.427070 0.994879 10 1 0 -0.650840 0.039010 1.974693 11 1 0 2.021653 -1.304779 0.794391 12 1 0 2.754091 0.125698 0.100551 13 1 0 0.556538 -0.125765 -0.848456 14 1 0 0.554796 1.304397 0.160851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530716 0.000000 3 C 2.578392 1.534690 0.000000 4 C 3.177254 2.578233 1.530726 0.000000 5 H 4.174509 3.519385 2.176687 1.092659 0.000000 6 H 3.536126 2.830589 2.178049 1.094137 1.764578 7 H 2.917853 2.885233 2.187909 1.092232 1.760277 8 H 1.092645 2.176627 3.519487 4.174006 5.207129 9 H 1.094129 2.177995 2.831371 3.537286 4.374368 10 H 1.092215 2.187857 2.884697 2.917088 3.930094 11 H 2.807027 2.158051 1.096383 2.158065 2.507596 12 H 3.497552 2.150811 1.094979 2.151774 2.469942 13 H 2.151743 1.094960 2.151227 3.497698 4.311259 14 H 2.158106 1.096431 2.157545 2.806007 3.791048 6 7 8 9 10 6 H 0.000000 7 H 1.764616 0.000000 8 H 4.372294 3.930489 0.000000 9 H 4.160702 3.174681 1.764629 0.000000 10 H 3.173015 2.374444 1.760311 1.764576 0.000000 11 H 3.075083 2.518621 3.792407 2.617447 3.215758 12 H 2.529122 3.074959 4.310953 3.789726 3.887605 13 H 3.789213 3.888259 2.470087 2.528820 3.074912 14 H 2.615630 3.215891 2.507305 3.075092 2.518886 11 12 13 14 11 H 0.000000 12 H 1.750469 0.000000 13 H 2.497115 2.406883 0.000000 14 H 3.059549 2.495970 1.750448 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3396983 4.6983494 4.0157588 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1475729493 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.95D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001282 0.004762 0.002988 Rot= 1.000000 -0.000343 0.000013 0.000892 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507660898 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018844 -0.000151707 -0.000092747 2 6 0.000021695 0.000322903 0.000108416 3 6 -0.000058926 -0.000263468 0.000039404 4 6 0.000058627 0.000144567 -0.000058489 5 1 -0.000005084 0.000007093 0.000001805 6 1 -0.000005282 0.000001699 0.000001282 7 1 -0.000030649 0.000002037 -0.000009997 8 1 -0.000007631 -0.000014405 0.000006010 9 1 -0.000007963 -0.000008770 0.000003676 10 1 0.000014689 0.000006312 0.000015381 11 1 -0.000021308 0.000002202 -0.000036639 12 1 0.000032502 -0.000010061 0.000040823 13 1 -0.000015277 -0.000014616 0.000004583 14 1 0.000005763 -0.000023787 -0.000023508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322903 RMS 0.000078530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137941 RMS 0.000042906 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 83 out of 101 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= -1.92D-04 DEPred=-1.95D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 9.3113D-01 4.5239D-01 Trust test= 9.84D-01 RLast= 1.51D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00277 0.01404 0.03550 0.04023 Eigenvalues --- 0.04062 0.04610 0.04633 0.04688 0.05231 Eigenvalues --- 0.07180 0.07330 0.10318 0.10763 0.12203 Eigenvalues --- 0.12308 0.14165 0.14400 0.15302 0.15984 Eigenvalues --- 0.21240 0.21598 0.27424 0.29121 0.30331 Eigenvalues --- 0.32372 0.33029 0.33282 0.33368 0.33560 Eigenvalues --- 0.33745 0.33938 0.34146 0.34348 0.34885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15608535D-07 EMin= 2.32863046D-03 Quartic linear search produced a step of 0.00623. Iteration 1 RMS(Cart)= 0.00096142 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89263 0.00002 -0.00000 0.00010 0.00010 2.89274 R2 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R3 2.06760 0.00001 0.00000 0.00001 0.00001 2.06761 R4 2.06399 0.00002 -0.00000 0.00004 0.00004 2.06403 R5 2.90014 -0.00000 -0.00000 0.00011 0.00011 2.90025 R6 2.06918 -0.00000 -0.00000 0.00000 0.00000 2.06918 R7 2.07195 -0.00002 0.00000 -0.00010 -0.00010 2.07185 R8 2.89265 -0.00001 -0.00000 0.00004 0.00004 2.89269 R9 2.07186 -0.00000 0.00000 -0.00003 -0.00003 2.07183 R10 2.06921 -0.00000 -0.00000 -0.00002 -0.00002 2.06919 R11 2.06483 -0.00000 -0.00000 -0.00003 -0.00003 2.06480 R12 2.06762 0.00000 0.00000 -0.00000 -0.00000 2.06762 R13 2.06402 0.00001 -0.00000 0.00002 0.00002 2.06404 A1 1.93795 0.00003 -0.00001 0.00031 0.00030 1.93825 A2 1.93830 0.00001 0.00001 -0.00005 -0.00005 1.93825 A3 1.95416 -0.00003 0.00000 -0.00014 -0.00014 1.95402 A4 1.87796 -0.00002 -0.00000 -0.00007 -0.00007 1.87788 A5 1.87367 0.00000 0.00000 0.00001 0.00001 1.87368 A6 1.87841 0.00000 0.00000 -0.00005 -0.00005 1.87836 A7 1.99872 -0.00013 0.00002 -0.00076 -0.00074 1.99798 A8 1.90134 -0.00003 -0.00014 -0.00006 -0.00020 1.90114 A9 1.90851 0.00010 0.00013 0.00027 0.00040 1.90891 A10 1.89593 0.00005 -0.00000 0.00020 0.00020 1.89613 A11 1.90301 0.00004 -0.00001 0.00033 0.00032 1.90333 A12 1.85054 -0.00002 -0.00000 0.00008 0.00008 1.85062 A13 1.99852 -0.00012 0.00002 -0.00060 -0.00058 1.99794 A14 1.90375 -0.00001 -0.00001 -0.00028 -0.00029 1.90345 A15 1.89535 0.00009 -0.00001 0.00063 0.00062 1.89597 A16 1.90849 0.00012 0.00013 0.00034 0.00048 1.90897 A17 1.90135 -0.00005 -0.00014 -0.00005 -0.00018 1.90117 A18 1.85061 -0.00002 -0.00000 -0.00000 -0.00000 1.85061 A19 1.93801 0.00001 -0.00001 0.00022 0.00022 1.93822 A20 1.93835 0.00000 0.00001 -0.00014 -0.00013 1.93822 A21 1.95420 -0.00003 0.00000 -0.00017 -0.00017 1.95403 A22 1.87785 -0.00000 -0.00000 0.00003 0.00003 1.87788 A23 1.87357 0.00002 -0.00000 0.00014 0.00014 1.87371 A24 1.87844 0.00001 0.00000 -0.00007 -0.00007 1.87837 D1 -3.09214 0.00002 0.00015 -0.00036 -0.00021 -3.09235 D2 -0.96546 -0.00002 0.00006 -0.00067 -0.00061 -0.96607 D3 1.04970 -0.00001 0.00005 -0.00046 -0.00040 1.04930 D4 -1.00330 0.00003 0.00015 -0.00028 -0.00013 -1.00343 D5 1.12338 -0.00002 0.00006 -0.00059 -0.00053 1.12285 D6 3.13854 -0.00000 0.00005 -0.00038 -0.00033 3.13821 D7 1.09702 0.00002 0.00016 -0.00049 -0.00033 1.09669 D8 -3.05949 -0.00003 0.00006 -0.00079 -0.00073 -3.06022 D9 -1.04433 -0.00001 0.00006 -0.00058 -0.00053 -1.04485 D10 -1.13097 -0.00014 0.00000 0.00000 -0.00000 -1.13097 D11 1.01374 -0.00007 0.00018 -0.00019 -0.00001 1.01373 D12 3.02314 -0.00006 0.00017 -0.00001 0.00017 3.02330 D13 3.02258 -0.00005 0.00017 0.00045 0.00061 3.02320 D14 -1.11589 0.00002 0.00035 0.00025 0.00060 -1.11529 D15 0.89351 0.00003 0.00034 0.00044 0.00078 0.89429 D16 1.01335 -0.00007 0.00018 0.00007 0.00024 1.01359 D17 -3.12512 -0.00000 0.00036 -0.00013 0.00023 -3.12489 D18 -1.11573 0.00001 0.00035 0.00006 0.00041 -1.11532 D19 -3.09061 -0.00000 0.00016 -0.00122 -0.00106 -3.09167 D20 -1.00182 0.00001 0.00016 -0.00113 -0.00097 -1.00279 D21 1.09860 -0.00001 0.00017 -0.00144 -0.00127 1.09733 D22 1.05043 0.00000 0.00006 -0.00069 -0.00063 1.04980 D23 3.13922 0.00001 0.00006 -0.00060 -0.00054 3.13868 D24 -1.04355 -0.00000 0.00007 -0.00090 -0.00084 -1.04439 D25 -0.96481 -0.00001 0.00006 -0.00085 -0.00079 -0.96560 D26 1.12397 -0.00000 0.00006 -0.00076 -0.00069 1.12328 D27 -3.05879 -0.00002 0.00007 -0.00106 -0.00099 -3.05978 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003404 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-2.154890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607007 -0.334212 0.949467 2 6 0 0.607018 0.210053 0.192383 3 6 0 1.962136 -0.210177 0.777629 4 6 0 2.243360 0.334246 2.180375 5 1 0 3.239930 0.043901 2.521576 6 1 0 2.194170 1.427178 2.194946 7 1 0 1.526018 -0.038867 2.914675 8 1 0 -1.538663 -0.043290 0.458294 9 1 0 -0.584329 -1.427170 0.994841 10 1 0 -0.649350 0.038512 1.975265 11 1 0 2.021213 -1.304833 0.793708 12 1 0 2.754722 0.125530 0.100826 13 1 0 0.556149 -0.125598 -0.848622 14 1 0 0.554927 1.304728 0.160470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530771 0.000000 3 C 2.577869 1.534748 0.000000 4 C 3.175935 2.577818 1.530744 0.000000 5 H 4.172939 3.519228 2.176847 1.092644 0.000000 6 H 3.535577 2.830318 2.177970 1.094135 1.764584 7 H 2.915316 2.883990 2.187810 1.092241 1.760362 8 H 1.092643 2.176888 3.519293 4.172744 5.205736 9 H 1.094134 2.178015 2.830679 3.536086 4.372634 10 H 1.092236 2.187820 2.883754 2.915012 3.927465 11 H 2.806048 2.157874 1.096368 2.158419 2.507964 12 H 3.497538 2.151315 1.094967 2.151645 2.470247 13 H 2.151645 1.094962 2.151429 3.497565 4.311571 14 H 2.158410 1.096378 2.157790 2.805825 3.791272 6 7 8 9 10 6 H 0.000000 7 H 1.764575 0.000000 8 H 4.371759 3.927607 0.000000 9 H 4.160242 3.172809 1.764585 0.000000 10 H 3.172106 2.370802 1.760333 1.764564 0.000000 11 H 3.075267 2.519204 3.791663 2.616156 3.214430 12 H 2.528605 3.074815 4.311547 3.789380 3.887004 13 H 3.789133 3.887232 2.470433 2.528465 3.074817 14 H 2.615569 3.214640 2.507782 3.075280 2.519339 11 12 13 14 11 H 0.000000 12 H 1.750446 0.000000 13 H 2.496849 2.407954 0.000000 14 H 3.059542 2.496630 1.750458 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3335094 4.7011726 4.0175680 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1561741152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.95D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000050 0.000078 -0.000086 Rot= 1.000000 -0.000019 -0.000006 -0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507661114 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002240 -0.000109824 -0.000078332 2 6 0.000025325 0.000204488 0.000093474 3 6 -0.000078634 -0.000197097 0.000042091 4 6 0.000048602 0.000110373 -0.000051401 5 1 0.000000090 0.000001306 0.000001451 6 1 -0.000001726 0.000001577 -0.000000762 7 1 -0.000000302 0.000001761 -0.000000031 8 1 0.000000915 -0.000002750 -0.000004790 9 1 0.000001135 -0.000003280 -0.000000259 10 1 -0.000003250 0.000000558 -0.000003534 11 1 -0.000002601 0.000001233 0.000002381 12 1 0.000005697 -0.000002460 0.000003229 13 1 0.000004957 -0.000001529 -0.000001877 14 1 -0.000002447 -0.000004355 -0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204488 RMS 0.000056397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121801 RMS 0.000026120 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 83 out of 101 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= -2.16D-07 DEPred=-2.15D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.60D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00239 0.00275 0.01415 0.03479 0.04027 Eigenvalues --- 0.04063 0.04610 0.04621 0.04717 0.05233 Eigenvalues --- 0.07171 0.07321 0.10369 0.10519 0.12199 Eigenvalues --- 0.12307 0.14164 0.14442 0.15458 0.15974 Eigenvalues --- 0.21195 0.21586 0.27433 0.29093 0.30238 Eigenvalues --- 0.32380 0.33027 0.33289 0.33372 0.33554 Eigenvalues --- 0.33769 0.33941 0.34143 0.34334 0.34888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.44995887D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84619 0.15381 Iteration 1 RMS(Cart)= 0.00015208 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89274 0.00000 -0.00002 0.00002 0.00001 2.89274 R2 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R3 2.06761 0.00000 -0.00000 0.00001 0.00001 2.06762 R4 2.06403 -0.00000 -0.00001 0.00000 -0.00000 2.06402 R5 2.90025 -0.00000 -0.00002 0.00001 -0.00001 2.90025 R6 2.06918 0.00000 -0.00000 0.00000 0.00000 2.06918 R7 2.07185 -0.00000 0.00002 -0.00003 -0.00001 2.07184 R8 2.89269 -0.00000 -0.00001 -0.00000 -0.00001 2.89268 R9 2.07183 -0.00000 0.00000 -0.00001 -0.00000 2.07183 R10 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 R11 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 R13 2.06404 -0.00000 -0.00000 -0.00000 -0.00001 2.06403 A1 1.93825 -0.00000 -0.00005 0.00004 -0.00001 1.93824 A2 1.93825 0.00000 0.00001 -0.00000 0.00000 1.93825 A3 1.95402 0.00000 0.00002 -0.00001 0.00001 1.95402 A4 1.87788 -0.00000 0.00001 -0.00002 -0.00001 1.87788 A5 1.87368 -0.00000 -0.00000 -0.00000 -0.00001 1.87367 A6 1.87836 -0.00000 0.00001 -0.00000 0.00001 1.87837 A7 1.99798 -0.00000 0.00011 -0.00014 -0.00002 1.99796 A8 1.90114 -0.00005 0.00003 -0.00002 0.00001 1.90115 A9 1.90891 0.00005 -0.00006 0.00005 -0.00001 1.90890 A10 1.89613 -0.00000 -0.00003 0.00000 -0.00003 1.89610 A11 1.90333 0.00000 -0.00005 0.00010 0.00006 1.90338 A12 1.85062 -0.00000 -0.00001 0.00001 -0.00000 1.85062 A13 1.99794 0.00000 0.00009 -0.00008 0.00001 1.99795 A14 1.90345 -0.00001 0.00005 -0.00010 -0.00006 1.90339 A15 1.89597 0.00001 -0.00010 0.00016 0.00006 1.89604 A16 1.90897 0.00005 -0.00007 0.00006 -0.00001 1.90896 A17 1.90117 -0.00005 0.00003 -0.00002 0.00000 1.90117 A18 1.85061 0.00000 0.00000 -0.00001 -0.00001 1.85060 A19 1.93822 -0.00000 -0.00003 0.00001 -0.00002 1.93820 A20 1.93822 -0.00000 0.00002 -0.00002 -0.00000 1.93821 A21 1.95403 0.00000 0.00003 -0.00002 0.00001 1.95404 A22 1.87788 0.00000 -0.00000 0.00000 -0.00000 1.87788 A23 1.87371 0.00000 -0.00002 0.00003 0.00001 1.87372 A24 1.87837 0.00000 0.00001 0.00000 0.00001 1.87838 D1 -3.09235 0.00003 0.00003 0.00035 0.00038 -3.09197 D2 -0.96607 -0.00001 0.00009 0.00024 0.00034 -0.96573 D3 1.04930 -0.00001 0.00006 0.00027 0.00033 1.04963 D4 -1.00343 0.00003 0.00002 0.00035 0.00037 -1.00306 D5 1.12285 -0.00001 0.00008 0.00024 0.00033 1.12317 D6 3.13821 -0.00001 0.00005 0.00027 0.00032 3.13854 D7 1.09669 0.00003 0.00005 0.00034 0.00039 1.09707 D8 -3.06022 -0.00001 0.00011 0.00023 0.00034 -3.05987 D9 -1.04485 -0.00001 0.00008 0.00026 0.00034 -1.04451 D10 -1.13097 -0.00012 0.00000 0.00000 -0.00000 -1.13097 D11 1.01373 -0.00006 0.00000 -0.00005 -0.00005 1.01368 D12 3.02330 -0.00006 -0.00003 -0.00003 -0.00006 3.02325 D13 3.02320 -0.00006 -0.00009 0.00012 0.00002 3.02322 D14 -1.11529 0.00000 -0.00009 0.00006 -0.00003 -1.11532 D15 0.89429 0.00000 -0.00012 0.00009 -0.00003 0.89425 D16 1.01359 -0.00006 -0.00004 0.00005 0.00001 1.01360 D17 -3.12489 0.00000 -0.00004 -0.00001 -0.00004 -3.12494 D18 -1.11532 0.00000 -0.00006 0.00001 -0.00005 -1.11537 D19 -3.09167 0.00002 0.00016 -0.00012 0.00004 -3.09162 D20 -1.00279 0.00002 0.00015 -0.00013 0.00002 -1.00277 D21 1.09733 0.00002 0.00020 -0.00015 0.00004 1.09738 D22 1.04980 -0.00001 0.00010 0.00003 0.00012 1.04992 D23 3.13868 -0.00001 0.00008 0.00002 0.00010 3.13878 D24 -1.04439 -0.00001 0.00013 -0.00001 0.00012 -1.04426 D25 -0.96560 -0.00001 0.00012 0.00001 0.00014 -0.96546 D26 1.12328 -0.00001 0.00011 0.00001 0.00011 1.12339 D27 -3.05978 -0.00001 0.00015 -0.00002 0.00013 -3.05965 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.822196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5308 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,13) 1.095 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,12) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,8) 111.0534 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.0535 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9568 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5948 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3537 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6221 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4757 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.9274 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.3728 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.6403 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0526 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0326 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4737 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.0597 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6312 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.3759 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9289 -DE/DX = -0.0001 ! ! A18 A(11,3,12) 106.032 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0519 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0518 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9576 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5947 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3558 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6227 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.1787 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -55.3518 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 60.1202 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -57.4925 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 64.3344 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 179.8065 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 62.8355 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -175.3376 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -59.8655 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -64.7999 -DE/DX = -0.0001 ! ! D11 D(1,2,3,11) 58.0826 -DE/DX = -0.0001 ! ! D12 D(1,2,3,12) 173.2226 -DE/DX = -0.0001 ! ! D13 D(13,2,3,4) 173.2163 -DE/DX = -0.0001 ! ! D14 D(13,2,3,11) -63.9012 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 51.2388 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 58.0744 -DE/DX = -0.0001 ! ! D17 D(14,2,3,11) -179.0432 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -63.9032 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.1395 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -57.4556 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.8724 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 60.1491 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 179.833 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -59.8389 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -55.3246 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 64.3593 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -175.3127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00913425 RMS(Int)= 0.00637420 Iteration 2 RMS(Cart)= 0.00004537 RMS(Int)= 0.00637412 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637412 Iteration 1 RMS(Cart)= 0.00602242 RMS(Int)= 0.00419873 Iteration 2 RMS(Cart)= 0.00397021 RMS(Int)= 0.00464626 Iteration 3 RMS(Cart)= 0.00261658 RMS(Int)= 0.00534104 Iteration 4 RMS(Cart)= 0.00172417 RMS(Int)= 0.00591422 Iteration 5 RMS(Cart)= 0.00113601 RMS(Int)= 0.00632803 Iteration 6 RMS(Cart)= 0.00074843 RMS(Int)= 0.00661326 Iteration 7 RMS(Cart)= 0.00049306 RMS(Int)= 0.00680592 Iteration 8 RMS(Cart)= 0.00032482 RMS(Int)= 0.00693473 Iteration 9 RMS(Cart)= 0.00021398 RMS(Int)= 0.00702034 Iteration 10 RMS(Cart)= 0.00014096 RMS(Int)= 0.00707706 Iteration 11 RMS(Cart)= 0.00009286 RMS(Int)= 0.00711456 Iteration 12 RMS(Cart)= 0.00006117 RMS(Int)= 0.00713933 Iteration 13 RMS(Cart)= 0.00004030 RMS(Int)= 0.00715566 Iteration 14 RMS(Cart)= 0.00002654 RMS(Int)= 0.00716643 Iteration 15 RMS(Cart)= 0.00001749 RMS(Int)= 0.00717354 Iteration 16 RMS(Cart)= 0.00001152 RMS(Int)= 0.00717821 Iteration 17 RMS(Cart)= 0.00000759 RMS(Int)= 0.00718130 Iteration 18 RMS(Cart)= 0.00000500 RMS(Int)= 0.00718333 Iteration 19 RMS(Cart)= 0.00000329 RMS(Int)= 0.00718467 Iteration 20 RMS(Cart)= 0.00000217 RMS(Int)= 0.00718555 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718613 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596042 -0.321072 0.962130 2 6 0 0.610505 0.199278 0.176716 3 6 0 1.971142 -0.199314 0.764319 4 6 0 2.226647 0.321077 2.181077 5 1 0 3.223048 0.038474 2.529223 6 1 0 2.161174 1.412702 2.216606 7 1 0 1.505708 -0.076986 2.898613 8 1 0 -1.532662 -0.038190 0.475713 9 1 0 -0.577233 -1.412716 1.033956 10 1 0 -0.623887 0.076798 1.978980 11 1 0 2.045524 -1.292922 0.787491 12 1 0 2.758584 0.143092 0.084866 13 1 0 0.565151 -0.143110 -0.862354 14 1 0 0.542635 1.292891 0.138499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530815 0.000000 3 C 2.577671 1.534759 0.000000 4 C 3.140980 2.577636 1.530781 0.000000 5 H 4.143730 3.519307 2.176855 1.092651 0.000000 6 H 3.490261 2.835158 2.178038 1.094164 1.764599 7 H 2.868257 2.878617 2.187877 1.092275 1.760409 8 H 1.092649 2.176915 3.519360 4.143638 5.180691 9 H 1.094167 2.178097 2.835359 3.490511 4.334041 10 H 1.092272 2.187894 2.878509 2.868110 3.886276 11 H 2.820082 2.158468 1.096379 2.140065 2.488535 12 H 3.498365 2.150776 1.094972 2.169962 2.490291 13 H 2.169973 1.094967 2.150822 3.498358 4.312793 14 H 2.140054 1.096383 2.158462 2.820007 3.804436 6 7 8 9 10 6 H 0.000000 7 H 1.764636 0.000000 8 H 4.333615 3.886340 0.000000 9 H 4.108592 3.098349 1.764597 0.000000 10 H 3.098011 2.324768 1.760371 1.764624 0.000000 11 H 3.062050 2.495344 3.804599 2.637034 3.228240 12 H 2.552083 3.087929 4.312820 3.801182 3.877263 13 H 3.801031 3.877357 2.490432 2.552045 3.087936 14 H 2.636769 3.228359 2.488443 3.062068 2.495401 11 12 13 14 11 H 0.000000 12 H 1.750506 0.000000 13 H 2.497110 2.406302 0.000000 14 H 3.060440 2.497067 1.750518 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1320660 4.7803744 4.0373285 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2947919282 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.52D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001866 0.002560 -0.004329 Rot= 1.000000 -0.000200 -0.000002 0.000445 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507407000 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153627 -0.002516446 -0.001796842 2 6 0.000018752 0.003358333 0.002316329 3 6 -0.001698450 -0.003359412 0.001577572 4 6 0.001409125 0.002517362 -0.001121020 5 1 0.000025493 0.000053545 -0.000050583 6 1 0.000060704 0.000189461 0.000412492 7 1 0.000165500 -0.000128316 -0.000467370 8 1 0.000021532 -0.000053718 -0.000060320 9 1 -0.000342705 -0.000189280 0.000236922 10 1 0.000228517 0.000129208 -0.000442846 11 1 -0.000291497 -0.000477908 -0.001871260 12 1 0.000527858 0.000830777 0.001618364 13 1 -0.001534561 -0.000831888 0.000723947 14 1 0.001563359 0.000478283 -0.001075384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359412 RMS 0.001274569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641675 RMS 0.000797088 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00275 0.01414 0.03470 0.04028 Eigenvalues --- 0.04065 0.04610 0.04621 0.04718 0.05243 Eigenvalues --- 0.07173 0.07314 0.10370 0.10510 0.12199 Eigenvalues --- 0.12307 0.14150 0.14441 0.15461 0.15967 Eigenvalues --- 0.21178 0.21592 0.27429 0.29095 0.30244 Eigenvalues --- 0.32378 0.33027 0.33288 0.33372 0.33551 Eigenvalues --- 0.33766 0.33942 0.34142 0.34335 0.34887 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74783937D-04 EMin= 2.39376504D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01934296 RMS(Int)= 0.00023605 Iteration 2 RMS(Cart)= 0.00025481 RMS(Int)= 0.00005523 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005523 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89282 0.00003 0.00000 -0.00020 -0.00020 2.89262 R2 2.06481 -0.00001 0.00000 -0.00001 -0.00001 2.06480 R3 2.06768 0.00020 0.00000 0.00026 0.00026 2.06793 R4 2.06410 -0.00037 0.00000 -0.00045 -0.00045 2.06365 R5 2.90027 0.00031 0.00000 -0.00008 -0.00008 2.90019 R6 2.06919 -0.00036 0.00000 -0.00007 -0.00007 2.06912 R7 2.07186 0.00042 0.00000 0.00021 0.00021 2.07207 R8 2.89276 0.00003 0.00000 -0.00028 -0.00028 2.89248 R9 2.07186 0.00042 0.00000 0.00027 0.00027 2.07213 R10 2.06920 -0.00036 0.00000 -0.00006 -0.00006 2.06913 R11 2.06481 -0.00001 0.00000 0.00000 0.00000 2.06481 R12 2.06767 0.00020 0.00000 0.00023 0.00023 2.06790 R13 2.06410 -0.00037 0.00000 -0.00048 -0.00048 2.06363 A1 1.93822 -0.00007 0.00000 -0.00130 -0.00130 1.93692 A2 1.93828 0.00072 0.00000 0.00154 0.00154 1.93981 A3 1.95402 -0.00060 0.00000 -0.00019 -0.00019 1.95383 A4 1.87786 -0.00024 0.00000 -0.00040 -0.00040 1.87746 A5 1.87368 0.00020 0.00000 0.00008 0.00008 1.87376 A6 1.87837 -0.00002 0.00000 0.00026 0.00026 1.87862 A7 1.99768 0.00086 0.00000 0.00312 0.00301 2.00070 A8 1.92617 -0.00229 0.00000 -0.02205 -0.02202 1.90415 A9 1.88405 0.00180 0.00000 0.02113 0.02114 1.90518 A10 1.89529 0.00077 0.00000 -0.00002 -0.00010 1.89519 A11 1.90422 -0.00128 0.00000 -0.00165 -0.00181 1.90241 A12 1.85070 0.00009 0.00000 -0.00055 -0.00042 1.85028 A13 1.99767 0.00086 0.00000 0.00325 0.00315 2.00082 A14 1.90423 -0.00128 0.00000 -0.00224 -0.00239 1.90184 A15 1.89522 0.00077 0.00000 0.00048 0.00039 1.89562 A16 1.88410 0.00180 0.00000 0.02118 0.02119 1.90530 A17 1.92619 -0.00230 0.00000 -0.02213 -0.02208 1.90411 A18 1.85068 0.00010 0.00000 -0.00060 -0.00047 1.85021 A19 1.93818 -0.00007 0.00000 -0.00138 -0.00138 1.93680 A20 1.93824 0.00072 0.00000 0.00146 0.00146 1.93970 A21 1.95404 -0.00060 0.00000 -0.00015 -0.00015 1.95389 A22 1.87786 -0.00024 0.00000 -0.00036 -0.00036 1.87750 A23 1.87373 0.00020 0.00000 0.00013 0.00013 1.87387 A24 1.87839 -0.00002 0.00000 0.00029 0.00029 1.87868 D1 -3.10385 0.00006 0.00000 0.02449 0.02451 -3.07934 D2 -0.95974 -0.00008 0.00000 0.00954 0.00960 -0.95014 D3 1.05551 -0.00018 0.00000 0.00901 0.00893 1.06444 D4 -1.01496 0.00019 0.00000 0.02414 0.02416 -0.99080 D5 1.12915 0.00005 0.00000 0.00919 0.00926 1.13840 D6 -3.13879 -0.00005 0.00000 0.00867 0.00859 -3.13021 D7 1.08519 0.00026 0.00000 0.02541 0.02543 1.11062 D8 -3.05388 0.00012 0.00000 0.01045 0.01052 -3.04336 D9 -1.03864 0.00002 0.00000 0.00993 0.00985 -1.02879 D10 -1.06815 -0.00264 0.00000 0.00000 0.00001 -1.06814 D11 1.04468 -0.00069 0.00000 0.02790 0.02789 1.07256 D12 3.05435 -0.00084 0.00000 0.02626 0.02627 3.08062 D13 3.05432 -0.00084 0.00000 0.02664 0.02665 3.08097 D14 -1.11604 0.00111 0.00000 0.05454 0.05453 -1.06151 D15 0.89363 0.00096 0.00000 0.05290 0.05292 0.94654 D16 1.04460 -0.00069 0.00000 0.02818 0.02817 1.07276 D17 -3.12577 0.00127 0.00000 0.05608 0.05605 -3.06972 D18 -1.11610 0.00111 0.00000 0.05444 0.05444 -1.06166 D19 -3.10350 0.00006 0.00000 0.02312 0.02314 -3.08036 D20 -1.01467 0.00019 0.00000 0.02272 0.02274 -0.99192 D21 1.08549 0.00026 0.00000 0.02400 0.02402 1.10952 D22 1.05580 -0.00018 0.00000 0.00828 0.00819 1.06399 D23 -3.13855 -0.00005 0.00000 0.00788 0.00779 -3.13076 D24 -1.03839 0.00002 0.00000 0.00916 0.00907 -1.02932 D25 -0.95947 -0.00008 0.00000 0.00886 0.00893 -0.95054 D26 1.12937 0.00005 0.00000 0.00846 0.00853 1.13789 D27 -3.05366 0.00012 0.00000 0.00974 0.00981 -3.04385 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.048661 0.001800 NO RMS Displacement 0.019319 0.001200 NO Predicted change in Energy=-1.913770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601030 -0.314861 0.962066 2 6 0 0.609504 0.201467 0.180345 3 6 0 1.969146 -0.201107 0.767425 4 6 0 2.230210 0.314743 2.184670 5 1 0 3.235347 0.047101 2.519270 6 1 0 2.146428 1.404896 2.229467 7 1 0 1.524697 -0.101336 2.906921 8 1 0 -1.533900 -0.048206 0.459554 9 1 0 -0.575494 -1.404952 1.054504 10 1 0 -0.643574 0.101816 1.970584 11 1 0 2.050120 -1.294622 0.761740 12 1 0 2.758762 0.163630 0.102320 13 1 0 0.552586 -0.163482 -0.850407 14 1 0 0.557493 1.294914 0.117377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530710 0.000000 3 C 2.580044 1.534717 0.000000 4 C 3.147551 2.580086 1.530634 0.000000 5 H 4.156163 3.519865 2.175737 1.092653 0.000000 6 H 3.480287 2.830068 2.179046 1.094285 1.764465 7 H 2.889077 2.891969 2.187449 1.092024 1.760293 8 H 1.092643 2.175885 3.519871 4.156474 5.195886 9 H 1.094302 2.179210 2.829638 3.479454 4.333187 10 H 1.092034 2.187485 2.892345 2.889603 3.917917 11 H 2.833489 2.156775 1.096524 2.155741 2.508763 12 H 3.500902 2.151006 1.094939 2.153692 2.466244 13 H 2.153788 1.094932 2.150684 3.500689 4.312340 14 H 2.155701 1.096493 2.157175 2.834152 3.807496 6 7 8 9 10 6 H 0.000000 7 H 1.764717 0.000000 8 H 4.334618 3.917581 0.000000 9 H 4.084684 3.088959 1.764446 0.000000 10 H 3.090170 2.370526 1.760227 1.764706 0.000000 11 H 3.074231 2.510339 3.806583 2.644189 3.266088 12 H 2.537804 3.075534 4.312706 3.805833 3.882025 13 H 3.806018 3.881543 2.466315 2.538208 3.075577 14 H 2.645324 3.265969 2.508980 3.074271 2.510064 11 12 13 14 11 H 0.000000 12 H 1.750287 0.000000 13 H 2.474087 2.425264 0.000000 14 H 3.057587 2.474998 1.750300 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1646815 4.7635425 4.0268559 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2318918810 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001262 0.004923 0.002890 Rot= 1.000000 -0.000393 -0.000009 0.000835 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507596149 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006079 -0.000594474 -0.000415701 2 6 0.000096869 0.001104188 0.000381556 3 6 -0.000363225 -0.001149645 0.000222113 4 6 0.000317766 0.000597998 -0.000279307 5 1 -0.000012983 0.000011167 0.000018718 6 1 -0.000008581 -0.000009106 0.000011926 7 1 -0.000041828 -0.000001186 0.000003689 8 1 -0.000000811 -0.000003761 0.000007858 9 1 0.000000099 0.000017575 0.000004983 10 1 0.000028864 -0.000003533 0.000022013 11 1 0.000034030 0.000009327 -0.000009652 12 1 -0.000013496 0.000023947 0.000035081 13 1 -0.000045664 -0.000011491 0.000024140 14 1 0.000015041 0.000008993 -0.000027417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149645 RMS 0.000306734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607053 RMS 0.000133079 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 84 out of 101 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= -1.89D-04 DEPred=-1.91D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 9.3113D-01 4.3697D-01 Trust test= 9.88D-01 RLast= 1.46D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00275 0.01417 0.03476 0.04029 Eigenvalues --- 0.04063 0.04613 0.04623 0.04721 0.05230 Eigenvalues --- 0.07169 0.07324 0.10303 0.10519 0.12197 Eigenvalues --- 0.12309 0.14174 0.14483 0.15369 0.15976 Eigenvalues --- 0.21296 0.21615 0.27430 0.29093 0.30244 Eigenvalues --- 0.32369 0.33028 0.33291 0.33374 0.33554 Eigenvalues --- 0.33776 0.33947 0.34144 0.34335 0.34888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96280607D-07 EMin= 2.42062740D-03 Quartic linear search produced a step of 0.01007. Iteration 1 RMS(Cart)= 0.00111809 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89262 -0.00001 -0.00000 0.00002 0.00002 2.89264 R2 2.06480 -0.00000 -0.00000 -0.00002 -0.00002 2.06477 R3 2.06793 -0.00002 0.00000 -0.00006 -0.00005 2.06788 R4 2.06365 0.00002 -0.00000 0.00005 0.00005 2.06369 R5 2.90019 0.00006 -0.00000 0.00029 0.00029 2.90048 R6 2.06912 -0.00002 -0.00000 -0.00005 -0.00005 2.06907 R7 2.07207 0.00001 0.00000 -0.00000 -0.00000 2.07207 R8 2.89248 0.00001 -0.00000 0.00010 0.00009 2.89257 R9 2.07213 -0.00001 0.00000 -0.00008 -0.00008 2.07205 R10 2.06913 -0.00002 -0.00000 -0.00005 -0.00005 2.06908 R11 2.06481 -0.00001 0.00000 -0.00002 -0.00002 2.06479 R12 2.06790 -0.00001 0.00000 -0.00004 -0.00004 2.06786 R13 2.06363 0.00003 -0.00000 0.00008 0.00007 2.06370 A1 1.93692 0.00002 -0.00001 0.00027 0.00026 1.93719 A2 1.93981 0.00001 0.00002 -0.00012 -0.00011 1.93971 A3 1.95383 -0.00003 -0.00000 -0.00015 -0.00015 1.95368 A4 1.87746 -0.00001 -0.00000 0.00007 0.00007 1.87753 A5 1.87376 0.00001 0.00000 0.00010 0.00010 1.87387 A6 1.87862 -0.00000 0.00000 -0.00018 -0.00017 1.87845 A7 2.00070 -0.00011 0.00003 -0.00053 -0.00050 2.00019 A8 1.90415 -0.00024 -0.00022 -0.00020 -0.00042 1.90374 A9 1.90518 0.00029 0.00021 0.00026 0.00047 1.90566 A10 1.89519 0.00008 -0.00000 0.00042 0.00042 1.89561 A11 1.90241 0.00001 -0.00002 0.00002 0.00000 1.90242 A12 1.85028 -0.00002 -0.00000 0.00007 0.00006 1.85034 A13 2.00082 -0.00011 0.00003 -0.00062 -0.00059 2.00023 A14 1.90184 0.00004 -0.00002 0.00050 0.00047 1.90231 A15 1.89562 0.00004 0.00000 -0.00005 -0.00004 1.89558 A16 1.90530 0.00027 0.00021 0.00020 0.00041 1.90571 A17 1.90411 -0.00022 -0.00022 -0.00012 -0.00035 1.90376 A18 1.85021 -0.00002 -0.00000 0.00015 0.00015 1.85036 A19 1.93680 0.00004 -0.00001 0.00035 0.00034 1.93714 A20 1.93970 0.00001 0.00001 -0.00006 -0.00004 1.93965 A21 1.95389 -0.00003 -0.00000 -0.00017 -0.00017 1.95372 A22 1.87750 -0.00001 -0.00000 0.00003 0.00002 1.87752 A23 1.87387 0.00000 0.00000 0.00001 0.00002 1.87388 A24 1.87868 -0.00000 0.00000 -0.00017 -0.00017 1.87851 D1 -3.07934 0.00010 0.00025 -0.00204 -0.00179 -3.08113 D2 -0.95014 -0.00006 0.00010 -0.00201 -0.00191 -0.95204 D3 1.06444 -0.00006 0.00009 -0.00189 -0.00180 1.06263 D4 -0.99080 0.00011 0.00024 -0.00184 -0.00160 -0.99240 D5 1.13840 -0.00005 0.00009 -0.00181 -0.00172 1.13669 D6 -3.13021 -0.00005 0.00009 -0.00170 -0.00161 -3.13182 D7 1.11062 0.00009 0.00026 -0.00226 -0.00200 1.10862 D8 -3.04336 -0.00007 0.00011 -0.00222 -0.00212 -3.04548 D9 -1.02879 -0.00007 0.00010 -0.00211 -0.00201 -1.03080 D10 -1.06814 -0.00061 0.00000 0.00000 -0.00000 -1.06814 D11 1.07256 -0.00030 0.00028 0.00020 0.00048 1.07305 D12 3.08062 -0.00028 0.00026 0.00062 0.00089 3.08151 D13 3.08097 -0.00028 0.00027 0.00030 0.00057 3.08154 D14 -1.06151 0.00003 0.00055 0.00050 0.00105 -1.06046 D15 0.94654 0.00005 0.00053 0.00092 0.00146 0.94800 D16 1.07276 -0.00030 0.00028 -0.00002 0.00027 1.07303 D17 -3.06972 0.00000 0.00056 0.00018 0.00075 -3.06897 D18 -1.06166 0.00003 0.00055 0.00061 0.00115 -1.06051 D19 -3.08036 0.00012 0.00023 -0.00093 -0.00069 -3.08105 D20 -0.99192 0.00013 0.00023 -0.00070 -0.00047 -0.99239 D21 1.10952 0.00011 0.00024 -0.00107 -0.00083 1.10869 D22 1.06399 -0.00007 0.00008 -0.00129 -0.00121 1.06279 D23 -3.13076 -0.00005 0.00008 -0.00106 -0.00098 -3.13174 D24 -1.02932 -0.00007 0.00009 -0.00144 -0.00135 -1.03066 D25 -0.95054 -0.00007 0.00009 -0.00151 -0.00142 -0.95196 D26 1.13789 -0.00006 0.00009 -0.00129 -0.00120 1.13669 D27 -3.04385 -0.00008 0.00010 -0.00166 -0.00156 -3.04541 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003927 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-2.679867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600576 -0.314909 0.962302 2 6 0 0.609617 0.201452 0.180056 3 6 0 1.969298 -0.201417 0.767244 4 6 0 2.229647 0.314889 2.184508 5 1 0 3.234292 0.046923 2.520287 6 1 0 2.146292 1.405075 2.228778 7 1 0 1.523141 -0.100439 2.906279 8 1 0 -1.533862 -0.046916 0.461305 9 1 0 -0.575674 -1.405104 1.053344 10 1 0 -0.641496 0.100372 1.971491 11 1 0 2.050709 -1.294856 0.761386 12 1 0 2.758981 0.163907 0.102588 13 1 0 0.551981 -0.163871 -0.850496 14 1 0 0.557945 1.294895 0.116761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530720 0.000000 3 C 2.579764 1.534870 0.000000 4 C 3.146521 2.579766 1.530683 0.000000 5 H 4.155052 3.519870 2.176015 1.092642 0.000000 6 H 3.479596 2.829724 2.179042 1.094264 1.764454 7 H 2.887077 2.891013 2.187401 1.092063 1.760325 8 H 1.092630 2.176072 3.519887 4.155037 5.194565 9 H 1.094273 2.179121 2.829771 3.479617 4.333146 10 H 1.092060 2.187404 2.890940 2.887015 3.914814 11 H 2.833721 2.157227 1.096481 2.156055 2.508979 12 H 3.500714 2.151088 1.094910 2.153458 2.466754 13 H 2.153471 1.094907 2.151112 3.500718 4.312935 14 H 2.156057 1.096492 2.157312 2.833828 3.807520 6 7 8 9 10 6 H 0.000000 7 H 1.764624 0.000000 8 H 4.333102 3.914847 0.000000 9 H 4.085077 3.088777 1.764457 0.000000 10 H 3.088723 2.366391 1.760305 1.764592 0.000000 11 H 3.074411 2.511081 3.807433 2.644859 3.264809 12 H 2.537039 3.075364 4.312960 3.806003 3.880731 13 H 3.805962 3.880790 2.466828 2.537099 3.075357 14 H 2.644920 3.264962 2.508949 3.074456 2.511089 11 12 13 14 11 H 0.000000 12 H 1.750330 0.000000 13 H 2.474565 2.426243 0.000000 14 H 3.057891 2.474650 1.750320 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1595352 4.7656952 4.0281582 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2371916065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000076 -0.000197 -0.000141 Rot= 1.000000 0.000029 0.000008 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507596413 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004674 -0.000539905 -0.000367352 2 6 0.000112613 0.000988739 0.000409568 3 6 -0.000379331 -0.000988744 0.000203460 4 6 0.000274807 0.000538434 -0.000245577 5 1 -0.000005104 0.000003842 0.000001330 6 1 -0.000004512 0.000002313 0.000001030 7 1 -0.000003902 0.000001157 0.000001086 8 1 -0.000000284 -0.000001991 -0.000002244 9 1 0.000000665 0.000000897 -0.000002641 10 1 -0.000001349 0.000001240 -0.000002455 11 1 0.000006908 0.000001055 0.000004383 12 1 0.000001247 -0.000001213 0.000001165 13 1 0.000003437 -0.000001577 -0.000000780 14 1 -0.000000521 -0.000004247 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988744 RMS 0.000274875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582670 RMS 0.000124710 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 84 out of 101 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= -2.64D-07 DEPred=-2.68D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 7.14D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00274 0.01411 0.03449 0.04046 Eigenvalues --- 0.04071 0.04614 0.04620 0.04711 0.05232 Eigenvalues --- 0.07162 0.07328 0.10438 0.10455 0.12198 Eigenvalues --- 0.12308 0.14170 0.14486 0.15365 0.15973 Eigenvalues --- 0.21534 0.21688 0.27413 0.29105 0.30296 Eigenvalues --- 0.32398 0.33023 0.33288 0.33381 0.33555 Eigenvalues --- 0.33781 0.33938 0.34150 0.34343 0.34886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.75301516D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99330 0.00670 Iteration 1 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89264 -0.00000 -0.00000 -0.00001 -0.00001 2.89263 R2 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R3 2.06788 -0.00000 0.00000 -0.00001 -0.00001 2.06787 R4 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06370 R5 2.90048 0.00001 -0.00000 0.00002 0.00002 2.90051 R6 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R7 2.07207 -0.00000 0.00000 -0.00001 -0.00001 2.07206 R8 2.89257 -0.00000 -0.00000 -0.00001 -0.00001 2.89257 R9 2.07205 -0.00000 0.00000 -0.00000 -0.00000 2.07205 R10 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 R11 2.06479 -0.00000 0.00000 -0.00001 -0.00001 2.06478 R12 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 R13 2.06370 0.00000 -0.00000 0.00001 0.00001 2.06371 A1 1.93719 0.00000 -0.00000 0.00001 0.00001 1.93719 A2 1.93971 -0.00000 0.00000 0.00000 0.00000 1.93971 A3 1.95368 -0.00000 0.00000 -0.00001 -0.00001 1.95367 A4 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A5 1.87387 -0.00000 -0.00000 -0.00000 -0.00001 1.87386 A6 1.87845 0.00000 0.00000 0.00001 0.00001 1.87846 A7 2.00019 0.00001 0.00000 0.00005 0.00005 2.00024 A8 1.90374 -0.00023 0.00000 0.00000 0.00001 1.90374 A9 1.90566 0.00023 -0.00000 -0.00002 -0.00002 1.90564 A10 1.89561 0.00000 -0.00000 -0.00001 -0.00001 1.89560 A11 1.90242 -0.00001 -0.00000 -0.00002 -0.00002 1.90240 A12 1.85034 0.00000 -0.00000 -0.00001 -0.00001 1.85033 A13 2.00023 0.00001 0.00000 0.00002 0.00002 2.00025 A14 1.90231 -0.00000 -0.00000 0.00007 0.00006 1.90238 A15 1.89558 0.00000 0.00000 -0.00004 -0.00004 1.89554 A16 1.90571 0.00023 -0.00000 -0.00002 -0.00002 1.90569 A17 1.90376 -0.00023 0.00000 -0.00000 -0.00000 1.90376 A18 1.85036 -0.00000 -0.00000 -0.00002 -0.00003 1.85034 A19 1.93714 0.00000 -0.00000 0.00001 0.00000 1.93714 A20 1.93965 0.00000 0.00000 0.00001 0.00001 1.93966 A21 1.95372 -0.00000 0.00000 -0.00002 -0.00001 1.95370 A22 1.87752 0.00000 -0.00000 0.00001 0.00001 1.87753 A23 1.87388 0.00000 -0.00000 0.00001 0.00001 1.87389 A24 1.87851 -0.00000 0.00000 -0.00001 -0.00001 1.87850 D1 -3.08113 0.00011 0.00001 -0.00011 -0.00010 -3.08123 D2 -0.95204 -0.00005 0.00001 -0.00009 -0.00008 -0.95212 D3 1.06263 -0.00006 0.00001 -0.00011 -0.00009 1.06254 D4 -0.99240 0.00011 0.00001 -0.00011 -0.00010 -0.99249 D5 1.13669 -0.00005 0.00001 -0.00008 -0.00007 1.13662 D6 -3.13182 -0.00006 0.00001 -0.00010 -0.00009 -3.13191 D7 1.10862 0.00011 0.00001 -0.00011 -0.00009 1.10853 D8 -3.04548 -0.00005 0.00001 -0.00008 -0.00007 -3.04555 D9 -1.03080 -0.00006 0.00001 -0.00010 -0.00008 -1.03089 D10 -1.06814 -0.00058 0.00000 0.00000 -0.00000 -1.06814 D11 1.07305 -0.00029 -0.00000 0.00004 0.00003 1.07308 D12 3.08151 -0.00029 -0.00001 0.00002 0.00002 3.08152 D13 3.08154 -0.00029 -0.00000 -0.00003 -0.00003 3.08151 D14 -1.06046 0.00001 -0.00001 0.00001 0.00000 -1.06046 D15 0.94800 0.00001 -0.00001 -0.00001 -0.00002 0.94799 D16 1.07303 -0.00029 -0.00000 -0.00001 -0.00001 1.07302 D17 -3.06897 0.00001 -0.00001 0.00003 0.00003 -3.06894 D18 -1.06051 0.00001 -0.00001 0.00002 0.00001 -1.06050 D19 -3.08105 0.00011 0.00000 0.00022 0.00022 -3.08083 D20 -0.99239 0.00011 0.00000 0.00024 0.00024 -0.99215 D21 1.10869 0.00011 0.00001 0.00021 0.00022 1.10891 D22 1.06279 -0.00006 0.00001 0.00013 0.00014 1.06293 D23 -3.13174 -0.00006 0.00001 0.00015 0.00016 -3.13158 D24 -1.03066 -0.00006 0.00001 0.00013 0.00014 -1.03052 D25 -0.95196 -0.00005 0.00001 0.00017 0.00018 -0.95178 D26 1.13669 -0.00005 0.00001 0.00020 0.00020 1.13690 D27 -3.04541 -0.00005 0.00001 0.00017 0.00018 -3.04523 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.068396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0921 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9925 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.1371 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9377 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5745 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3647 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6273 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6025 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.0761 -DE/DX = -0.0002 ! ! A9 A(1,2,14) 109.1861 -DE/DX = 0.0002 ! ! A10 A(3,2,13) 108.6105 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.0005 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0166 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6048 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9945 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6085 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.1891 -DE/DX = 0.0002 ! ! A17 A(4,3,12) 109.0775 -DE/DX = -0.0002 ! ! A18 A(11,3,12) 106.018 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.99 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.1339 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9399 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5741 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3655 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6306 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.5358 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -54.5481 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 60.8845 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.8603 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 65.1274 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) -179.44 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.5191 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -174.4932 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -59.0606 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -61.1999 -DE/DX = -0.0006 ! ! D11 D(1,2,3,11) 61.481 -DE/DX = -0.0003 ! ! D12 D(1,2,3,12) 176.5574 -DE/DX = -0.0003 ! ! D13 D(13,2,3,4) 176.5592 -DE/DX = -0.0003 ! ! D14 D(13,2,3,11) -60.7599 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 54.3166 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 61.4801 -DE/DX = -0.0003 ! ! D17 D(14,2,3,11) -175.839 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -60.7625 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.5311 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -56.8598 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 63.5231 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 60.8931 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) -179.4356 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -59.0526 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -54.5435 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 65.1278 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -174.4892 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00908847 RMS(Int)= 0.00637461 Iteration 2 RMS(Cart)= 0.00004481 RMS(Int)= 0.00637453 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637453 Iteration 1 RMS(Cart)= 0.00599200 RMS(Int)= 0.00419951 Iteration 2 RMS(Cart)= 0.00395025 RMS(Int)= 0.00464706 Iteration 3 RMS(Cart)= 0.00260359 RMS(Int)= 0.00534200 Iteration 4 RMS(Cart)= 0.00171576 RMS(Int)= 0.00591541 Iteration 5 RMS(Cart)= 0.00113058 RMS(Int)= 0.00632944 Iteration 6 RMS(Cart)= 0.00074494 RMS(Int)= 0.00661487 Iteration 7 RMS(Cart)= 0.00049083 RMS(Int)= 0.00680770 Iteration 8 RMS(Cart)= 0.00032339 RMS(Int)= 0.00693662 Iteration 9 RMS(Cart)= 0.00021306 RMS(Int)= 0.00702233 Iteration 10 RMS(Cart)= 0.00014038 RMS(Int)= 0.00707913 Iteration 11 RMS(Cart)= 0.00009249 RMS(Int)= 0.00711668 Iteration 12 RMS(Cart)= 0.00006093 RMS(Int)= 0.00714148 Iteration 13 RMS(Cart)= 0.00004015 RMS(Int)= 0.00715785 Iteration 14 RMS(Cart)= 0.00002645 RMS(Int)= 0.00716864 Iteration 15 RMS(Cart)= 0.00001743 RMS(Int)= 0.00717575 Iteration 16 RMS(Cart)= 0.00001148 RMS(Int)= 0.00718044 Iteration 17 RMS(Cart)= 0.00000756 RMS(Int)= 0.00718353 Iteration 18 RMS(Cart)= 0.00000498 RMS(Int)= 0.00718557 Iteration 19 RMS(Cart)= 0.00000328 RMS(Int)= 0.00718691 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00718779 Iteration 21 RMS(Cart)= 0.00000143 RMS(Int)= 0.00718838 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00718876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589842 -0.301564 0.974445 2 6 0 0.612827 0.190204 0.165146 3 6 0 1.977964 -0.190236 0.754704 4 6 0 2.213427 0.301572 2.185014 5 1 0 3.217956 0.042076 2.527721 6 1 0 2.112928 1.389313 2.249819 7 1 0 1.504715 -0.138648 2.889730 8 1 0 -1.528079 -0.041742 0.478404 9 1 0 -0.568359 -1.389339 1.091816 10 1 0 -0.616675 0.138423 1.973630 11 1 0 2.075243 -1.282404 0.756185 12 1 0 2.761864 0.182103 0.087095 13 1 0 0.561293 -0.182136 -0.863220 14 1 0 0.545029 1.282378 0.095347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530756 0.000000 3 C 2.579594 1.534898 0.000000 4 C 3.112486 2.579571 1.530720 0.000000 5 H 4.126752 3.520000 2.176037 1.092641 0.000000 6 H 3.433745 2.834435 2.179118 1.094294 1.764472 7 H 2.842891 2.885648 2.187455 1.092104 1.760371 8 H 1.092635 2.176099 3.520046 4.126651 5.170258 9 H 1.094300 2.179191 2.834652 3.434035 4.294992 10 H 1.092099 2.187458 2.885472 2.842671 3.875654 11 H 2.848221 2.157906 1.096493 2.137668 2.489654 12 H 3.500751 2.150469 1.094915 2.171709 2.486822 13 H 2.171725 1.094911 2.150512 3.500750 4.313538 14 H 2.137667 1.096501 2.157926 2.848200 3.820907 6 7 8 9 10 6 H 0.000000 7 H 1.764674 0.000000 8 H 4.294503 3.875786 0.000000 9 H 4.031275 3.015685 1.764469 0.000000 10 H 3.015251 2.327296 1.760345 1.764650 0.000000 11 H 3.061116 2.487105 3.821038 2.666967 3.278314 12 H 2.560439 3.088377 4.313565 3.816973 3.869813 13 H 3.816809 3.869958 2.486994 2.560394 3.088379 14 H 2.666738 3.278550 2.489539 3.061153 2.487195 11 12 13 14 11 H 0.000000 12 H 1.750403 0.000000 13 H 2.474896 2.424517 0.000000 14 H 3.058818 2.474880 1.750405 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9731375 4.8441971 4.0470299 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3750200591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001784 0.002635 -0.004120 Rot= 1.000000 -0.000198 0.000002 0.000473 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507258817 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202336 -0.003005180 -0.001995461 2 6 0.000094133 0.004226774 0.002517072 3 6 -0.001899775 -0.004226301 0.001656170 4 6 0.001592894 0.003004980 -0.001223399 5 1 0.000028023 0.000056378 -0.000049940 6 1 0.000062044 0.000176313 0.000424615 7 1 0.000155735 -0.000116338 -0.000473097 8 1 0.000017049 -0.000055897 -0.000061550 9 1 -0.000351937 -0.000174339 0.000242980 10 1 0.000239246 0.000118082 -0.000436998 11 1 -0.000256681 -0.000437686 -0.001883387 12 1 0.000509916 0.000791995 0.001638914 13 1 -0.001537618 -0.000793876 0.000751395 14 1 0.001549307 0.000435097 -0.001107314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226774 RMS 0.001465966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086965 RMS 0.000871200 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00274 0.01411 0.03440 0.04048 Eigenvalues --- 0.04072 0.04614 0.04620 0.04712 0.05241 Eigenvalues --- 0.07163 0.07321 0.10435 0.10448 0.12199 Eigenvalues --- 0.12307 0.14155 0.14487 0.15368 0.15966 Eigenvalues --- 0.21550 0.21661 0.27408 0.29107 0.30301 Eigenvalues --- 0.32396 0.33024 0.33287 0.33381 0.33552 Eigenvalues --- 0.33777 0.33939 0.34149 0.34344 0.34885 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69810693D-04 EMin= 2.43590277D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01794242 RMS(Int)= 0.00021117 Iteration 2 RMS(Cart)= 0.00022874 RMS(Int)= 0.00005447 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005447 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89271 0.00005 0.00000 -0.00026 -0.00026 2.89245 R2 2.06478 -0.00000 0.00000 -0.00002 -0.00002 2.06476 R3 2.06793 0.00019 0.00000 0.00014 0.00014 2.06807 R4 2.06377 -0.00036 0.00000 -0.00035 -0.00035 2.06342 R5 2.90054 0.00039 0.00000 0.00063 0.00063 2.90117 R6 2.06908 -0.00036 0.00000 -0.00014 -0.00014 2.06894 R7 2.07209 0.00041 0.00000 0.00016 0.00016 2.07225 R8 2.89264 0.00005 0.00000 -0.00023 -0.00023 2.89241 R9 2.07207 0.00041 0.00000 0.00021 0.00021 2.07228 R10 2.06909 -0.00036 0.00000 -0.00013 -0.00013 2.06896 R11 2.06479 -0.00000 0.00000 -0.00010 -0.00010 2.06470 R12 2.06792 0.00019 0.00000 0.00020 0.00020 2.06812 R13 2.06378 -0.00036 0.00000 -0.00032 -0.00032 2.06345 A1 1.93717 -0.00007 0.00000 -0.00111 -0.00111 1.93607 A2 1.93973 0.00073 0.00000 0.00167 0.00167 1.94141 A3 1.95367 -0.00062 0.00000 -0.00060 -0.00060 1.95307 A4 1.87751 -0.00024 0.00000 -0.00037 -0.00037 1.87714 A5 1.87387 0.00021 0.00000 0.00020 0.00020 1.87408 A6 1.87846 -0.00001 0.00000 0.00020 0.00020 1.87866 A7 1.99992 0.00092 0.00000 0.00343 0.00333 2.00325 A8 1.92872 -0.00249 0.00000 -0.02201 -0.02197 1.90675 A9 1.88080 0.00196 0.00000 0.02086 0.02086 1.90167 A10 1.89477 0.00077 0.00000 0.00054 0.00047 1.89523 A11 1.90321 -0.00130 0.00000 -0.00209 -0.00224 1.90097 A12 1.85045 0.00009 0.00000 -0.00074 -0.00061 1.84984 A13 1.99993 0.00092 0.00000 0.00320 0.00309 2.00302 A14 1.90319 -0.00130 0.00000 -0.00143 -0.00158 1.90161 A15 1.89470 0.00077 0.00000 0.00036 0.00028 1.89498 A16 1.88086 0.00196 0.00000 0.02087 0.02087 1.90173 A17 1.92874 -0.00250 0.00000 -0.02208 -0.02204 1.90670 A18 1.85045 0.00009 0.00000 -0.00091 -0.00079 1.84967 A19 1.93713 -0.00007 0.00000 -0.00109 -0.00109 1.93603 A20 1.93968 0.00074 0.00000 0.00170 0.00170 1.94139 A21 1.95371 -0.00061 0.00000 -0.00061 -0.00061 1.95309 A22 1.87751 -0.00024 0.00000 -0.00029 -0.00029 1.87722 A23 1.87390 0.00021 0.00000 0.00026 0.00026 1.87416 A24 1.87850 -0.00002 0.00000 0.00003 0.00003 1.87853 D1 -3.09315 0.00014 0.00000 0.01883 0.01885 -3.07429 D2 -0.94608 -0.00012 0.00000 0.00474 0.00480 -0.94127 D3 1.06840 -0.00023 0.00000 0.00395 0.00387 1.07227 D4 -1.00443 0.00027 0.00000 0.01874 0.01876 -0.98567 D5 1.14264 0.00001 0.00000 0.00465 0.00471 1.14735 D6 -3.12606 -0.00010 0.00000 0.00386 0.00377 -3.12229 D7 1.09661 0.00034 0.00000 0.01974 0.01976 1.11637 D8 -3.03951 0.00008 0.00000 0.00565 0.00571 -3.03380 D9 -1.02503 -0.00003 0.00000 0.00486 0.00477 -1.02025 D10 -1.00531 -0.00309 0.00000 0.00000 0.00001 -1.00531 D11 1.10407 -0.00090 0.00000 0.02804 0.02803 1.13210 D12 3.11264 -0.00107 0.00000 0.02639 0.02640 3.13904 D13 3.11262 -0.00107 0.00000 0.02600 0.02601 3.13863 D14 -1.06118 0.00111 0.00000 0.05403 0.05403 -1.00715 D15 0.94739 0.00095 0.00000 0.05239 0.05241 0.99980 D16 1.10401 -0.00090 0.00000 0.02769 0.02768 1.13169 D17 -3.06979 0.00128 0.00000 0.05573 0.05570 -3.01409 D18 -1.06122 0.00111 0.00000 0.05408 0.05408 -1.00714 D19 -3.09274 0.00014 0.00000 0.02129 0.02132 -3.07143 D20 -1.00409 0.00028 0.00000 0.02132 0.02134 -0.98274 D21 1.09699 0.00034 0.00000 0.02212 0.02214 1.11913 D22 1.06879 -0.00023 0.00000 0.00571 0.00562 1.07442 D23 -3.12574 -0.00010 0.00000 0.00574 0.00565 -3.12008 D24 -1.02466 -0.00003 0.00000 0.00654 0.00645 -1.01821 D25 -0.94573 -0.00012 0.00000 0.00674 0.00680 -0.93893 D26 1.14292 0.00001 0.00000 0.00677 0.00683 1.14975 D27 -3.03919 0.00008 0.00000 0.00756 0.00763 -3.03156 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.046715 0.001800 NO RMS Displacement 0.017917 0.001200 NO Predicted change in Energy=-1.884875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595048 -0.295769 0.974045 2 6 0 0.611738 0.191709 0.168546 3 6 0 1.976326 -0.192252 0.757962 4 6 0 2.217144 0.295986 2.188471 5 1 0 3.229220 0.050968 2.519262 6 1 0 2.099596 1.381581 2.261827 7 1 0 1.522913 -0.160485 2.896985 8 1 0 -1.529722 -0.048138 0.465228 9 1 0 -0.569798 -1.381632 1.107902 10 1 0 -0.633313 0.159083 1.965974 11 1 0 2.081457 -1.283484 0.731464 12 1 0 2.761693 0.202132 0.105006 13 1 0 0.548429 -0.202666 -0.850832 14 1 0 0.559658 1.282969 0.073993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530620 0.000000 3 C 2.582513 1.535232 0.000000 4 C 3.119845 2.582306 1.530597 0.000000 5 H 4.139197 3.520921 2.175104 1.092590 0.000000 6 H 3.425346 2.830432 2.180311 1.094402 1.764328 7 H 2.863872 2.898045 2.186781 1.091932 1.760362 8 H 1.092625 2.175178 3.521197 4.138477 5.184246 9 H 1.094374 2.180326 2.831930 3.427693 4.298467 10 H 1.091915 2.186771 2.897058 2.862404 3.903457 11 H 2.863234 2.157115 1.096605 2.153139 2.508853 12 H 3.502976 2.150918 1.094848 2.155498 2.463751 13 H 2.155547 1.094838 2.151097 3.502946 4.313757 14 H 2.153103 1.096586 2.156627 2.862239 3.824098 6 7 8 9 10 6 H 0.000000 7 H 1.764641 0.000000 8 H 4.294626 3.904438 0.000000 9 H 4.011552 3.011886 1.764282 0.000000 10 H 3.008458 2.370277 1.760320 1.764689 0.000000 11 H 3.073258 2.502515 3.825908 2.679644 3.312853 12 H 2.545850 3.075910 4.313773 3.822687 3.871837 13 H 3.821597 3.872665 2.464672 2.545002 3.076000 14 H 2.677266 3.313715 2.508071 3.073230 2.503176 11 12 13 14 11 H 0.000000 12 H 1.749922 0.000000 13 H 2.453977 2.444590 0.000000 14 H 3.055294 2.453187 1.750011 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0059944 4.8250241 4.0353989 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3020615065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.15D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001125 0.004213 0.002658 Rot= 1.000000 -0.000297 0.000011 0.000793 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507445378 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010870 -0.001041507 -0.000622074 2 6 0.000221575 0.001938632 0.000693086 3 6 -0.000625705 -0.001939667 0.000315756 4 6 0.000412322 0.001049147 -0.000425212 5 1 0.000014602 -0.000003600 0.000014556 6 1 0.000009092 -0.000008835 -0.000000780 7 1 -0.000010055 0.000009419 -0.000001456 8 1 0.000002355 -0.000003643 -0.000004876 9 1 -0.000001034 -0.000004946 0.000011877 10 1 0.000008946 -0.000010301 0.000008228 11 1 -0.000020197 0.000006935 -0.000022748 12 1 0.000008239 0.000019461 0.000042543 13 1 -0.000033159 -0.000016434 0.000020319 14 1 0.000002150 0.000005337 -0.000029219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939667 RMS 0.000522626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080603 RMS 0.000232943 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 85 out of 101 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= -1.87D-04 DEPred=-1.88D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.3113D-01 4.1765D-01 Trust test= 9.90D-01 RLast= 1.39D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00274 0.01421 0.03447 0.04047 Eigenvalues --- 0.04074 0.04618 0.04622 0.04712 0.05230 Eigenvalues --- 0.07160 0.07331 0.10326 0.10455 0.12197 Eigenvalues --- 0.12310 0.14177 0.14507 0.15319 0.15975 Eigenvalues --- 0.21536 0.21811 0.27422 0.29105 0.30334 Eigenvalues --- 0.32386 0.33023 0.33288 0.33383 0.33553 Eigenvalues --- 0.33783 0.33941 0.34152 0.34346 0.34887 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05927038D-07 EMin= 2.44780039D-03 Quartic linear search produced a step of 0.01017. Iteration 1 RMS(Cart)= 0.00104003 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 0.00000 -0.00000 0.00009 0.00009 2.89254 R2 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06477 R3 2.06807 0.00001 0.00000 0.00001 0.00001 2.06808 R4 2.06342 0.00000 -0.00000 -0.00000 -0.00001 2.06341 R5 2.90117 0.00000 0.00001 0.00009 0.00010 2.90127 R6 2.06894 -0.00001 -0.00000 -0.00003 -0.00003 2.06891 R7 2.07225 0.00001 0.00000 -0.00003 -0.00003 2.07222 R8 2.89241 0.00001 -0.00000 0.00008 0.00008 2.89249 R9 2.07228 -0.00001 0.00000 -0.00006 -0.00005 2.07223 R10 2.06896 -0.00001 -0.00000 -0.00004 -0.00004 2.06892 R11 2.06470 0.00002 -0.00000 0.00005 0.00005 2.06474 R12 2.06812 -0.00001 0.00000 -0.00003 -0.00003 2.06809 R13 2.06345 0.00000 -0.00000 -0.00002 -0.00002 2.06343 A1 1.93607 -0.00000 -0.00001 0.00011 0.00010 1.93617 A2 1.94141 0.00001 0.00002 -0.00010 -0.00009 1.94132 A3 1.95307 -0.00000 -0.00001 0.00007 0.00006 1.95313 A4 1.87714 -0.00000 -0.00000 -0.00000 -0.00001 1.87713 A5 1.87408 0.00001 0.00000 0.00004 0.00004 1.87412 A6 1.87866 -0.00001 0.00000 -0.00011 -0.00011 1.87855 A7 2.00325 -0.00014 0.00003 -0.00072 -0.00069 2.00256 A8 1.90675 -0.00041 -0.00022 -0.00019 -0.00042 1.90633 A9 1.90167 0.00047 0.00021 0.00023 0.00044 1.90211 A10 1.89523 0.00008 0.00000 0.00024 0.00025 1.89548 A11 1.90097 0.00003 -0.00002 0.00041 0.00039 1.90135 A12 1.84984 -0.00002 -0.00001 0.00010 0.00009 1.84993 A13 2.00302 -0.00009 0.00003 -0.00048 -0.00045 2.00257 A14 1.90161 -0.00002 -0.00002 -0.00020 -0.00021 1.90140 A15 1.89498 0.00008 0.00000 0.00041 0.00041 1.89539 A16 1.90173 0.00048 0.00021 0.00024 0.00045 1.90218 A17 1.90670 -0.00043 -0.00022 -0.00014 -0.00037 1.90634 A18 1.84967 -0.00001 -0.00001 0.00022 0.00022 1.84989 A19 1.93603 0.00001 -0.00001 0.00010 0.00009 1.93612 A20 1.94139 0.00000 0.00002 -0.00013 -0.00011 1.94128 A21 1.95309 -0.00000 -0.00001 0.00008 0.00007 1.95316 A22 1.87722 -0.00001 -0.00000 -0.00004 -0.00005 1.87717 A23 1.87416 -0.00000 0.00000 0.00000 0.00001 1.87417 A24 1.87853 -0.00000 0.00000 -0.00002 -0.00002 1.87851 D1 -3.07429 0.00020 0.00019 -0.00006 0.00013 -3.07416 D2 -0.94127 -0.00011 0.00005 -0.00040 -0.00035 -0.94163 D3 1.07227 -0.00010 0.00004 -0.00027 -0.00023 1.07204 D4 -0.98567 0.00021 0.00019 -0.00006 0.00013 -0.98554 D5 1.14735 -0.00010 0.00005 -0.00040 -0.00035 1.14699 D6 -3.12229 -0.00010 0.00004 -0.00027 -0.00023 -3.12252 D7 1.11637 0.00020 0.00020 -0.00023 -0.00003 1.11634 D8 -3.03380 -0.00011 0.00006 -0.00057 -0.00051 -3.03431 D9 -1.02025 -0.00010 0.00005 -0.00043 -0.00039 -1.02064 D10 -1.00531 -0.00108 0.00000 0.00000 -0.00000 -1.00531 D11 1.13210 -0.00054 0.00029 -0.00018 0.00011 1.13221 D12 3.13904 -0.00052 0.00027 0.00021 0.00047 3.13952 D13 3.13863 -0.00051 0.00026 0.00057 0.00083 3.13947 D14 -1.00715 0.00003 0.00055 0.00039 0.00094 -1.00621 D15 0.99980 0.00005 0.00053 0.00077 0.00131 1.00111 D16 1.13169 -0.00054 0.00028 0.00011 0.00039 1.13208 D17 -3.01409 0.00000 0.00057 -0.00007 0.00050 -3.01359 D18 -1.00714 0.00003 0.00055 0.00031 0.00086 -1.00628 D19 -3.07143 0.00019 0.00022 -0.00196 -0.00174 -3.07317 D20 -0.98274 0.00018 0.00022 -0.00203 -0.00181 -0.98455 D21 1.11913 0.00018 0.00023 -0.00209 -0.00186 1.11727 D22 1.07442 -0.00009 0.00006 -0.00155 -0.00149 1.07292 D23 -3.12008 -0.00009 0.00006 -0.00162 -0.00156 -3.12165 D24 -1.01821 -0.00009 0.00007 -0.00168 -0.00161 -1.01982 D25 -0.93893 -0.00011 0.00007 -0.00187 -0.00180 -0.94073 D26 1.14975 -0.00011 0.00007 -0.00194 -0.00187 1.14788 D27 -3.03156 -0.00011 0.00008 -0.00200 -0.00192 -3.03348 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003716 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-2.225780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594445 -0.295930 0.974390 2 6 0 0.611795 0.192071 0.168298 3 6 0 1.976378 -0.192192 0.757665 4 6 0 2.216609 0.295985 2.188340 5 1 0 3.227986 0.049480 2.520244 6 1 0 2.100750 1.381776 2.261221 7 1 0 1.520946 -0.159106 2.896322 8 1 0 -1.529524 -0.048576 0.466180 9 1 0 -0.568692 -1.381813 1.108029 10 1 0 -0.632304 0.158611 1.966474 11 1 0 2.081224 -1.283412 0.730711 12 1 0 2.762103 0.202499 0.105362 13 1 0 0.547873 -0.202680 -0.850878 14 1 0 0.559596 1.283288 0.073476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530668 0.000000 3 C 2.582027 1.535285 0.000000 4 C 3.118664 2.582015 1.530640 0.000000 5 H 4.137627 3.520858 2.175227 1.092615 0.000000 6 H 3.425596 2.830674 2.180258 1.094385 1.764304 7 H 2.861367 2.896894 2.186862 1.091922 1.760377 8 H 1.092627 2.175292 3.520929 4.137400 5.182924 9 H 1.094379 2.180311 2.831137 3.426367 4.296245 10 H 1.091911 2.186856 2.896464 2.860840 3.901335 11 H 2.862464 2.156983 1.096576 2.153487 2.508803 12 H 3.502864 2.151254 1.094826 2.155250 2.464166 13 H 2.155270 1.094821 2.151313 3.502884 4.314053 14 H 2.153459 1.096573 2.156949 2.862362 3.824823 6 7 8 9 10 6 H 0.000000 7 H 1.764609 0.000000 8 H 4.294993 3.901689 0.000000 9 H 4.011633 3.009916 1.764282 0.000000 10 H 3.008753 2.366865 1.760344 1.764619 0.000000 11 H 3.073446 2.503566 3.825219 2.678452 3.312065 12 H 2.544762 3.075822 4.314081 3.822249 3.871390 13 H 3.821922 3.871728 2.464543 2.544483 3.075845 14 H 2.677889 3.312576 2.508486 3.073451 2.503790 11 12 13 14 11 H 0.000000 12 H 1.750025 0.000000 13 H 2.453685 2.445686 0.000000 14 H 3.055365 2.453602 1.750048 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0007903 4.8275607 4.0369020 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3090372745 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 7.16D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000018 0.000070 -0.000061 Rot= 1.000000 -0.000025 -0.000008 -0.000026 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507445600 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016222 -0.000999027 -0.000628802 2 6 0.000208931 0.001836786 0.000713017 3 6 -0.000653614 -0.001840343 0.000331495 4 6 0.000449293 0.001004051 -0.000420318 5 1 0.000003937 -0.000000049 0.000003978 6 1 0.000000645 -0.000001217 -0.000001961 7 1 0.000001637 0.000000813 0.000001288 8 1 0.000003604 -0.000002039 -0.000004455 9 1 0.000002936 -0.000002131 0.000003038 10 1 -0.000001147 -0.000001244 -0.000001105 11 1 -0.000000735 0.000002733 0.000006291 12 1 0.000000588 0.000001854 0.000001414 13 1 0.000002639 -0.000001314 -0.000000902 14 1 -0.000002493 0.000001126 -0.000002977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840343 RMS 0.000503094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056973 RMS 0.000226208 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 85 out of 101 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= -2.22D-07 DEPred=-2.23D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 5.91D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00252 0.00265 0.01419 0.03417 0.04028 Eigenvalues --- 0.04074 0.04615 0.04620 0.04720 0.05209 Eigenvalues --- 0.07148 0.07317 0.10406 0.10490 0.12196 Eigenvalues --- 0.12311 0.14196 0.14512 0.15467 0.15976 Eigenvalues --- 0.21484 0.21827 0.27567 0.29109 0.30373 Eigenvalues --- 0.32397 0.33022 0.33292 0.33379 0.33543 Eigenvalues --- 0.33790 0.33963 0.34136 0.34349 0.34849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.56729882D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00322 -0.00322 Iteration 1 RMS(Cart)= 0.00015364 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 -0.00000 0.00000 -0.00000 0.00000 2.89254 R2 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R3 2.06808 0.00000 0.00000 0.00001 0.00001 2.06808 R4 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R5 2.90127 0.00000 0.00000 0.00001 0.00001 2.90128 R6 2.06891 0.00000 -0.00000 0.00000 0.00000 2.06891 R7 2.07222 0.00000 -0.00000 0.00000 0.00000 2.07223 R8 2.89249 -0.00000 0.00000 -0.00001 -0.00001 2.89248 R9 2.07223 -0.00000 -0.00000 -0.00001 -0.00001 2.07222 R10 2.06892 0.00000 -0.00000 -0.00000 -0.00000 2.06892 R11 2.06474 0.00001 0.00000 0.00002 0.00002 2.06476 R12 2.06809 -0.00000 -0.00000 -0.00001 -0.00001 2.06808 R13 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A1 1.93617 -0.00000 0.00000 -0.00002 -0.00002 1.93615 A2 1.94132 -0.00000 -0.00000 -0.00001 -0.00001 1.94132 A3 1.95313 0.00000 0.00000 0.00001 0.00001 1.95314 A4 1.87713 0.00000 -0.00000 0.00002 0.00002 1.87715 A5 1.87412 0.00000 0.00000 0.00002 0.00002 1.87413 A6 1.87855 -0.00000 -0.00000 -0.00002 -0.00002 1.87852 A7 2.00256 0.00000 -0.00000 -0.00001 -0.00001 2.00255 A8 1.90633 -0.00042 -0.00000 -0.00001 -0.00001 1.90633 A9 1.90211 0.00042 0.00000 -0.00000 -0.00000 1.90211 A10 1.89548 0.00001 0.00000 -0.00003 -0.00002 1.89545 A11 1.90135 -0.00001 0.00000 0.00005 0.00005 1.90140 A12 1.84993 -0.00000 0.00000 -0.00001 -0.00001 1.84992 A13 2.00257 0.00001 -0.00000 0.00001 0.00001 2.00258 A14 1.90140 -0.00001 -0.00000 -0.00001 -0.00001 1.90138 A15 1.89539 0.00001 0.00000 0.00001 0.00001 1.89540 A16 1.90218 0.00041 0.00000 -0.00003 -0.00003 1.90215 A17 1.90634 -0.00042 -0.00000 0.00000 0.00000 1.90634 A18 1.84989 0.00000 0.00000 0.00003 0.00003 1.84992 A19 1.93612 -0.00000 0.00000 -0.00002 -0.00002 1.93610 A20 1.94128 -0.00000 -0.00000 -0.00000 -0.00000 1.94128 A21 1.95316 0.00000 0.00000 0.00002 0.00002 1.95318 A22 1.87717 0.00000 -0.00000 -0.00001 -0.00001 1.87716 A23 1.87417 -0.00000 0.00000 -0.00002 -0.00002 1.87415 A24 1.87851 0.00000 -0.00000 0.00002 0.00002 1.87853 D1 -3.07416 0.00020 0.00000 0.00039 0.00039 -3.07378 D2 -0.94163 -0.00010 -0.00000 0.00035 0.00034 -0.94128 D3 1.07204 -0.00010 -0.00000 0.00033 0.00033 1.07238 D4 -0.98554 0.00020 0.00000 0.00039 0.00039 -0.98515 D5 1.14699 -0.00010 -0.00000 0.00035 0.00035 1.14735 D6 -3.12252 -0.00010 -0.00000 0.00034 0.00034 -3.12218 D7 1.11634 0.00020 -0.00000 0.00037 0.00037 1.11671 D8 -3.03431 -0.00010 -0.00000 0.00033 0.00033 -3.03398 D9 -1.02064 -0.00010 -0.00000 0.00032 0.00031 -1.02033 D10 -1.00531 -0.00106 -0.00000 0.00000 -0.00000 -1.00531 D11 1.13221 -0.00052 0.00000 -0.00005 -0.00005 1.13216 D12 3.13952 -0.00052 0.00000 -0.00001 -0.00001 3.13951 D13 3.13947 -0.00052 0.00000 0.00003 0.00003 3.13950 D14 -1.00621 0.00001 0.00000 -0.00002 -0.00001 -1.00622 D15 1.00111 0.00001 0.00000 0.00002 0.00002 1.00113 D16 1.13208 -0.00052 0.00000 0.00003 0.00003 1.13210 D17 -3.01359 0.00001 0.00000 -0.00002 -0.00002 -3.01361 D18 -1.00628 0.00001 0.00000 0.00002 0.00002 -1.00626 D19 -3.07317 0.00020 -0.00001 -0.00005 -0.00006 -3.07323 D20 -0.98455 0.00020 -0.00001 -0.00007 -0.00008 -0.98463 D21 1.11727 0.00020 -0.00001 -0.00003 -0.00003 1.11724 D22 1.07292 -0.00010 -0.00000 -0.00001 -0.00002 1.07290 D23 -3.12165 -0.00010 -0.00001 -0.00004 -0.00004 -3.12169 D24 -1.01982 -0.00010 -0.00001 0.00001 0.00000 -1.01982 D25 -0.94073 -0.00010 -0.00001 -0.00004 -0.00004 -0.94077 D26 1.14788 -0.00010 -0.00001 -0.00006 -0.00007 1.14782 D27 -3.03348 -0.00010 -0.00001 -0.00002 -0.00002 -3.03350 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-4.418689D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.9341 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2295 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9062 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5516 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3789 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7381 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.2249 -DE/DX = -0.0004 ! ! A9 A(1,2,14) 108.9828 -DE/DX = 0.0004 ! ! A10 A(3,2,13) 108.6029 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.9395 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9932 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.7388 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9419 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.5981 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.9867 -DE/DX = 0.0004 ! ! A17 A(4,3,12) 109.225 -DE/DX = -0.0004 ! ! A18 A(11,3,12) 105.9907 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9317 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2269 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.908 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.554 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.382 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6307 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.1366 -DE/DX = 0.0002 ! ! D2 D(8,1,2,13) -53.9511 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 61.4236 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.4675 -DE/DX = 0.0002 ! ! D5 D(9,1,2,13) 65.718 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) -178.9073 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 63.9614 -DE/DX = 0.0002 ! ! D8 D(10,1,2,13) -173.8531 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -58.4784 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -57.6 -DE/DX = -0.0011 ! ! D11 D(1,2,3,11) 64.8706 -DE/DX = -0.0005 ! ! D12 D(1,2,3,12) 179.8812 -DE/DX = -0.0005 ! ! D13 D(13,2,3,4) 179.8781 -DE/DX = -0.0005 ! ! D14 D(13,2,3,11) -57.6513 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 57.3593 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 64.8632 -DE/DX = -0.0005 ! ! D17 D(14,2,3,11) -172.6662 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -57.6556 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.0796 -DE/DX = 0.0002 ! ! D20 D(2,3,4,6) -56.4108 -DE/DX = 0.0002 ! ! D21 D(2,3,4,7) 64.0149 -DE/DX = 0.0002 ! ! D22 D(11,3,4,5) 61.4739 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) -178.8573 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -58.4315 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -53.8999 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 65.7689 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -173.8054 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00903886 RMS(Int)= 0.00637499 Iteration 2 RMS(Cart)= 0.00004434 RMS(Int)= 0.00637491 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637491 Iteration 1 RMS(Cart)= 0.00595890 RMS(Int)= 0.00420017 Iteration 2 RMS(Cart)= 0.00392843 RMS(Int)= 0.00464773 Iteration 3 RMS(Cart)= 0.00258932 RMS(Int)= 0.00534280 Iteration 4 RMS(Cart)= 0.00170647 RMS(Int)= 0.00591640 Iteration 5 RMS(Cart)= 0.00112456 RMS(Int)= 0.00633062 Iteration 6 RMS(Cart)= 0.00074104 RMS(Int)= 0.00661622 Iteration 7 RMS(Cart)= 0.00048831 RMS(Int)= 0.00680918 Iteration 8 RMS(Cart)= 0.00032176 RMS(Int)= 0.00693822 Iteration 9 RMS(Cart)= 0.00021202 RMS(Int)= 0.00702401 Iteration 10 RMS(Cart)= 0.00013970 RMS(Int)= 0.00708087 Iteration 11 RMS(Cart)= 0.00009205 RMS(Int)= 0.00711846 Iteration 12 RMS(Cart)= 0.00006066 RMS(Int)= 0.00714330 Iteration 13 RMS(Cart)= 0.00003997 RMS(Int)= 0.00715968 Iteration 14 RMS(Cart)= 0.00002633 RMS(Int)= 0.00717049 Iteration 15 RMS(Cart)= 0.00001735 RMS(Int)= 0.00717762 Iteration 16 RMS(Cart)= 0.00001143 RMS(Int)= 0.00718232 Iteration 17 RMS(Cart)= 0.00000753 RMS(Int)= 0.00718541 Iteration 18 RMS(Cart)= 0.00000496 RMS(Int)= 0.00718745 Iteration 19 RMS(Cart)= 0.00000327 RMS(Int)= 0.00718880 Iteration 20 RMS(Cart)= 0.00000216 RMS(Int)= 0.00718969 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00719027 Iteration 22 RMS(Cart)= 0.00000094 RMS(Int)= 0.00719065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583905 -0.282407 0.986048 2 6 0 0.614721 0.180547 0.154162 3 6 0 1.984650 -0.180591 0.745807 4 6 0 2.200908 0.282428 2.188657 5 1 0 3.212080 0.044595 2.527489 6 1 0 2.067643 1.364701 2.281711 7 1 0 1.504198 -0.197205 2.879249 8 1 0 -1.523883 -0.044115 0.482560 9 1 0 -0.560606 -1.364740 1.146514 10 1 0 -0.608595 0.196913 1.966861 11 1 0 2.105628 -1.270308 0.726321 12 1 0 2.764032 0.221364 0.090332 13 1 0 0.557470 -0.221442 -0.862584 14 1 0 0.545952 1.270263 0.052707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530707 0.000000 3 C 2.581774 1.535308 0.000000 4 C 3.085530 2.581770 1.530676 0.000000 5 H 4.110046 3.520999 2.175243 1.092630 0.000000 6 H 3.379706 2.835431 2.180325 1.094410 1.764319 7 H 2.819866 2.891360 2.186935 1.091957 1.760416 8 H 1.092630 2.175304 3.521041 4.109923 5.159355 9 H 1.094411 2.180382 2.835684 3.380116 4.257520 10 H 1.091949 2.186927 2.891090 2.819541 3.864591 11 H 2.876976 2.157579 1.096585 2.135063 2.489460 12 H 3.502110 2.150646 1.094830 2.173432 2.484297 13 H 2.173452 1.094826 2.150682 3.502120 4.313968 14 H 2.135061 1.096588 2.157596 2.876975 3.838626 6 7 8 9 10 6 H 0.000000 7 H 1.764673 0.000000 8 H 4.256849 3.864819 0.000000 9 H 3.955529 2.937502 1.764309 0.000000 10 H 2.936853 2.334882 1.760397 1.764662 0.000000 11 H 3.060058 2.479589 3.838791 2.700793 3.325460 12 H 2.567941 3.088760 4.313993 3.832031 3.859608 13 H 3.831848 3.859817 2.484529 2.567819 3.088768 14 H 2.700541 3.325814 2.489293 3.060086 2.479727 11 12 13 14 11 H 0.000000 12 H 1.750161 0.000000 13 H 2.453881 2.443980 0.000000 14 H 3.056280 2.453872 1.750164 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8282980 4.9052613 4.0550645 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4466231454 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.65D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001670 0.002841 -0.003886 Rot= 1.000000 -0.000222 -0.000002 0.000496 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507021553 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256355 -0.003525828 -0.002171527 2 6 0.000168366 0.005147757 0.002693940 3 6 -0.002078503 -0.005150701 0.001715286 4 6 0.001753110 0.003527982 -0.001306819 5 1 0.000032674 0.000055967 -0.000047123 6 1 0.000069472 0.000158754 0.000432226 7 1 0.000146281 -0.000101545 -0.000474251 8 1 0.000014549 -0.000056233 -0.000060878 9 1 -0.000361003 -0.000158593 0.000245097 10 1 0.000249799 0.000104013 -0.000427393 11 1 -0.000226056 -0.000394728 -0.001895555 12 1 0.000492365 0.000756379 0.001658382 13 1 -0.001541367 -0.000757136 0.000777231 14 1 0.001536668 0.000393912 -0.001138617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150701 RMS 0.001674081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550416 RMS 0.000952645 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00265 0.01419 0.03408 0.04029 Eigenvalues --- 0.04076 0.04615 0.04621 0.04721 0.05217 Eigenvalues --- 0.07149 0.07310 0.10403 0.10485 0.12196 Eigenvalues --- 0.12310 0.14180 0.14513 0.15470 0.15969 Eigenvalues --- 0.21497 0.21802 0.27561 0.29111 0.30378 Eigenvalues --- 0.32395 0.33023 0.33292 0.33379 0.33540 Eigenvalues --- 0.33786 0.33964 0.34134 0.34351 0.34848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64009883D-04 EMin= 2.52164774D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01693868 RMS(Int)= 0.00019521 Iteration 2 RMS(Cart)= 0.00021169 RMS(Int)= 0.00005288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005288 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89262 0.00006 0.00000 -0.00017 -0.00017 2.89244 R2 2.06477 0.00000 0.00000 -0.00005 -0.00005 2.06472 R3 2.06814 0.00018 0.00000 0.00019 0.00019 2.06833 R4 2.06348 -0.00034 0.00000 -0.00032 -0.00032 2.06316 R5 2.90131 0.00047 0.00000 0.00105 0.00105 2.90236 R6 2.06892 -0.00036 0.00000 -0.00018 -0.00018 2.06874 R7 2.07225 0.00040 0.00000 0.00022 0.00022 2.07247 R8 2.89256 0.00007 0.00000 -0.00020 -0.00020 2.89236 R9 2.07225 0.00040 0.00000 0.00012 0.00012 2.07237 R10 2.06893 -0.00036 0.00000 -0.00020 -0.00020 2.06873 R11 2.06477 0.00000 0.00000 0.00014 0.00014 2.06491 R12 2.06813 0.00018 0.00000 0.00008 0.00008 2.06821 R13 2.06350 -0.00035 0.00000 -0.00036 -0.00036 2.06314 A1 1.93613 -0.00008 0.00000 -0.00134 -0.00134 1.93479 A2 1.94134 0.00074 0.00000 0.00173 0.00173 1.94307 A3 1.95314 -0.00063 0.00000 -0.00055 -0.00055 1.95260 A4 1.87713 -0.00025 0.00000 -0.00026 -0.00025 1.87687 A5 1.87415 0.00022 0.00000 0.00048 0.00047 1.87462 A6 1.87852 -0.00001 0.00000 -0.00006 -0.00006 1.87847 A7 2.00219 0.00098 0.00000 0.00320 0.00310 2.00528 A8 1.93126 -0.00270 0.00000 -0.02204 -0.02200 1.90926 A9 1.87730 0.00212 0.00000 0.02064 0.02065 1.89794 A10 1.89459 0.00077 0.00000 0.00079 0.00071 1.89530 A11 1.90219 -0.00132 0.00000 -0.00157 -0.00172 1.90046 A12 1.85008 0.00009 0.00000 -0.00095 -0.00083 1.84926 A13 2.00221 0.00098 0.00000 0.00326 0.00316 2.00537 A14 1.90217 -0.00132 0.00000 -0.00202 -0.00217 1.90000 A15 1.89454 0.00077 0.00000 0.00106 0.00098 1.89552 A16 1.87734 0.00212 0.00000 0.02041 0.02042 1.89775 A17 1.93127 -0.00270 0.00000 -0.02201 -0.02196 1.90930 A18 1.85008 0.00009 0.00000 -0.00062 -0.00050 1.84958 A19 1.93609 -0.00007 0.00000 -0.00131 -0.00131 1.93477 A20 1.94130 0.00075 0.00000 0.00179 0.00179 1.94309 A21 1.95318 -0.00062 0.00000 -0.00044 -0.00044 1.95274 A22 1.87715 -0.00025 0.00000 -0.00048 -0.00047 1.87667 A23 1.87417 0.00021 0.00000 0.00013 0.00013 1.87430 A24 1.87853 -0.00002 0.00000 0.00029 0.00029 1.87883 D1 -3.08573 0.00023 0.00000 0.01919 0.01921 -3.06652 D2 -0.93518 -0.00016 0.00000 0.00507 0.00514 -0.93004 D3 1.07822 -0.00028 0.00000 0.00399 0.00390 1.08213 D4 -0.99712 0.00036 0.00000 0.01912 0.01913 -0.97799 D5 1.15343 -0.00003 0.00000 0.00500 0.00506 1.15849 D6 -3.11636 -0.00015 0.00000 0.00391 0.00383 -3.11253 D7 1.10475 0.00042 0.00000 0.01987 0.01989 1.12464 D8 -3.02788 0.00004 0.00000 0.00576 0.00582 -3.02207 D9 -1.01448 -0.00008 0.00000 0.00467 0.00459 -1.00990 D10 -0.94248 -0.00355 0.00000 0.00000 0.00000 -0.94248 D11 1.16315 -0.00113 0.00000 0.02702 0.02701 1.19015 D12 -3.11255 -0.00131 0.00000 0.02578 0.02579 -3.08676 D13 -3.11256 -0.00131 0.00000 0.02608 0.02609 -3.08646 D14 -1.00693 0.00111 0.00000 0.05310 0.05310 -0.95383 D15 1.00056 0.00093 0.00000 0.05186 0.05188 1.05244 D16 1.16309 -0.00113 0.00000 0.02762 0.02761 1.19070 D17 -3.01447 0.00130 0.00000 0.05464 0.05461 -2.95986 D18 -1.00698 0.00112 0.00000 0.05340 0.05340 -0.95358 D19 -3.08518 0.00022 0.00000 0.01604 0.01606 -3.06912 D20 -0.99661 0.00036 0.00000 0.01575 0.01577 -0.98084 D21 1.10528 0.00042 0.00000 0.01706 0.01708 1.12236 D22 1.07875 -0.00028 0.00000 0.00155 0.00147 1.08022 D23 -3.11586 -0.00015 0.00000 0.00126 0.00118 -3.11469 D24 -1.01398 -0.00008 0.00000 0.00257 0.00249 -1.01149 D25 -0.93467 -0.00016 0.00000 0.00236 0.00242 -0.93225 D26 1.15390 -0.00003 0.00000 0.00207 0.00213 1.15603 D27 -3.02740 0.00004 0.00000 0.00338 0.00344 -3.02396 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.046646 0.001800 NO RMS Displacement 0.016912 0.001200 NO Predicted change in Energy=-1.853159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588948 -0.277285 0.985615 2 6 0 0.613341 0.182474 0.157419 3 6 0 1.983135 -0.181967 0.748787 4 6 0 2.204743 0.277068 2.191985 5 1 0 3.221671 0.049530 2.520748 6 1 0 2.059651 1.357153 2.292932 7 1 0 1.519875 -0.215135 2.885269 8 1 0 -1.525498 -0.052133 0.469896 9 1 0 -0.561109 -1.357073 1.162358 10 1 0 -0.625151 0.216221 1.958817 11 1 0 2.111511 -1.270055 0.701638 12 1 0 2.763759 0.241493 0.108686 13 1 0 0.544176 -0.240860 -0.849776 14 1 0 0.559139 1.270570 0.031461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530616 0.000000 3 C 2.584721 1.535861 0.000000 4 C 3.093113 2.584757 1.530570 0.000000 5 H 4.121197 3.522270 2.174260 1.092704 0.000000 6 H 3.375728 2.834095 2.181543 1.094452 1.764106 7 H 2.838958 2.901906 2.186381 1.091765 1.760407 8 H 1.092605 2.174239 3.522093 4.121730 5.172228 9 H 1.094511 2.181614 2.832860 3.373498 4.258308 10 H 1.091779 2.186329 2.902737 2.840136 3.891220 11 H 2.891144 2.156508 1.096649 2.150214 2.506576 12 H 3.504109 2.151780 1.094725 2.157290 2.462636 13 H 2.157302 1.094731 2.151621 3.504004 4.314364 14 H 2.150435 1.096702 2.156893 2.891872 3.844030 6 7 8 9 10 6 H 0.000000 7 H 1.764741 0.000000 8 H 4.261788 3.890358 0.000000 9 H 3.938732 2.933077 1.764205 0.000000 10 H 2.936243 2.376030 1.760546 1.764569 0.000000 11 H 3.071991 2.496224 3.842509 2.713436 3.358398 12 H 2.551744 3.076552 4.314443 3.836716 3.861132 13 H 3.837567 3.860467 2.461849 2.552698 3.076433 14 H 2.715379 3.357760 2.507485 3.072197 2.495776 11 12 13 14 11 H 0.000000 12 H 1.749799 0.000000 13 H 2.433653 2.465332 0.000000 14 H 3.051847 2.434197 1.749634 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8598132 4.8849503 4.0430751 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3682414500 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001200 0.004253 0.002601 Rot= 1.000000 -0.000354 -0.000016 0.000702 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507206116 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003687 -0.001553544 -0.000875719 2 6 0.000299402 0.002858797 0.000957826 3 6 -0.000951854 -0.002847829 0.000488349 4 6 0.000747979 0.001530546 -0.000582045 5 1 -0.000042439 0.000016764 -0.000003236 6 1 -0.000014806 0.000008657 0.000014594 7 1 -0.000039907 0.000007754 -0.000006437 8 1 -0.000020762 -0.000001071 0.000022441 9 1 -0.000016900 0.000016744 -0.000020708 10 1 0.000013261 0.000004913 0.000005565 11 1 0.000032474 0.000000564 -0.000048486 12 1 0.000008247 0.000007118 0.000043374 13 1 -0.000039633 -0.000021095 0.000025567 14 1 0.000021252 -0.000028318 -0.000021084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858797 RMS 0.000769537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575160 RMS 0.000338084 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 86 out of 101 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= -1.85D-04 DEPred=-1.85D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.3113D-01 4.0397D-01 Trust test= 9.96D-01 RLast= 1.35D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00265 0.01421 0.03414 0.04028 Eigenvalues --- 0.04075 0.04617 0.04623 0.04723 0.05207 Eigenvalues --- 0.07146 0.07321 0.10373 0.10437 0.12194 Eigenvalues --- 0.12313 0.14205 0.14542 0.15380 0.15977 Eigenvalues --- 0.21489 0.21924 0.27571 0.29108 0.30380 Eigenvalues --- 0.32393 0.33023 0.33294 0.33380 0.33545 Eigenvalues --- 0.33792 0.33973 0.34134 0.34351 0.34850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46539537D-07 EMin= 2.53789397D-03 Quartic linear search produced a step of 0.01576. Iteration 1 RMS(Cart)= 0.00141845 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89244 0.00001 -0.00000 0.00004 0.00003 2.89248 R2 2.06472 0.00001 -0.00000 0.00001 0.00001 2.06473 R3 2.06833 -0.00002 0.00000 -0.00007 -0.00007 2.06826 R4 2.06316 0.00001 -0.00001 0.00002 0.00001 2.06318 R5 2.90236 0.00004 0.00002 0.00018 0.00019 2.90255 R6 2.06874 -0.00001 -0.00000 -0.00002 -0.00003 2.06871 R7 2.07247 -0.00003 0.00000 -0.00010 -0.00010 2.07237 R8 2.89236 0.00002 -0.00000 0.00007 0.00007 2.89243 R9 2.07237 0.00001 0.00000 -0.00003 -0.00003 2.07234 R10 2.06873 -0.00002 -0.00000 -0.00002 -0.00002 2.06871 R11 2.06491 -0.00004 0.00000 -0.00013 -0.00012 2.06479 R12 2.06821 0.00001 0.00000 0.00002 0.00002 2.06823 R13 2.06314 0.00002 -0.00001 0.00005 0.00004 2.06318 A1 1.93479 0.00004 -0.00002 0.00028 0.00026 1.93505 A2 1.94307 0.00000 0.00003 -0.00008 -0.00005 1.94302 A3 1.95260 -0.00003 -0.00001 -0.00006 -0.00007 1.95252 A4 1.87687 -0.00002 -0.00000 -0.00009 -0.00009 1.87678 A5 1.87462 -0.00001 0.00001 -0.00010 -0.00009 1.87453 A6 1.87847 0.00001 -0.00000 0.00004 0.00004 1.87851 A7 2.00528 -0.00007 0.00005 -0.00030 -0.00025 2.00503 A8 1.90926 -0.00063 -0.00035 -0.00013 -0.00047 1.90879 A9 1.89794 0.00066 0.00033 0.00014 0.00046 1.89841 A10 1.89530 0.00008 0.00001 0.00028 0.00029 1.89559 A11 1.90046 -0.00002 -0.00003 -0.00005 -0.00008 1.90039 A12 1.84926 -0.00001 -0.00001 0.00009 0.00007 1.84933 A13 2.00537 -0.00008 0.00005 -0.00039 -0.00034 2.00503 A14 1.90000 0.00000 -0.00003 0.00036 0.00033 1.90032 A15 1.89552 0.00007 0.00002 0.00007 0.00008 1.89560 A16 1.89775 0.00067 0.00032 0.00031 0.00063 1.89838 A17 1.90930 -0.00062 -0.00035 -0.00018 -0.00053 1.90878 A18 1.84958 -0.00003 -0.00001 -0.00015 -0.00015 1.84942 A19 1.93477 0.00002 -0.00002 0.00028 0.00026 1.93503 A20 1.94309 0.00001 0.00003 -0.00010 -0.00008 1.94301 A21 1.95274 -0.00003 -0.00001 -0.00013 -0.00014 1.95261 A22 1.87667 -0.00001 -0.00001 0.00006 0.00005 1.87672 A23 1.87430 0.00001 0.00000 0.00011 0.00012 1.87442 A24 1.87883 -0.00001 0.00000 -0.00022 -0.00021 1.87861 D1 -3.06652 0.00028 0.00030 -0.00343 -0.00313 -3.06965 D2 -0.93004 -0.00016 0.00008 -0.00337 -0.00329 -0.93333 D3 1.08213 -0.00015 0.00006 -0.00327 -0.00321 1.07892 D4 -0.97799 0.00028 0.00030 -0.00341 -0.00310 -0.98109 D5 1.15849 -0.00015 0.00008 -0.00335 -0.00327 1.15522 D6 -3.11253 -0.00015 0.00006 -0.00324 -0.00318 -3.11571 D7 1.12464 0.00028 0.00031 -0.00345 -0.00314 1.12150 D8 -3.02207 -0.00016 0.00009 -0.00339 -0.00330 -3.02537 D9 -1.00990 -0.00015 0.00007 -0.00329 -0.00322 -1.01311 D10 -0.94248 -0.00158 0.00000 0.00000 0.00000 -0.94248 D11 1.19015 -0.00076 0.00043 0.00041 0.00084 1.19099 D12 -3.08676 -0.00076 0.00041 0.00046 0.00087 -3.08589 D13 -3.08646 -0.00077 0.00041 0.00016 0.00057 -3.08589 D14 -0.95383 0.00005 0.00084 0.00057 0.00141 -0.95242 D15 1.05244 0.00005 0.00082 0.00062 0.00144 1.05388 D16 1.19070 -0.00078 0.00044 -0.00006 0.00037 1.19107 D17 -2.95986 0.00003 0.00086 0.00035 0.00121 -2.95865 D18 -0.95358 0.00004 0.00084 0.00040 0.00124 -0.95234 D19 -3.06912 0.00030 0.00025 -0.00086 -0.00061 -3.06973 D20 -0.98084 0.00031 0.00025 -0.00067 -0.00042 -0.98126 D21 1.12236 0.00029 0.00027 -0.00111 -0.00084 1.12152 D22 1.08022 -0.00016 0.00002 -0.00130 -0.00128 1.07894 D23 -3.11469 -0.00014 0.00002 -0.00111 -0.00109 -3.11578 D24 -1.01149 -0.00017 0.00004 -0.00155 -0.00151 -1.01300 D25 -0.93225 -0.00015 0.00004 -0.00119 -0.00116 -0.93341 D26 1.15603 -0.00014 0.00003 -0.00100 -0.00097 1.15506 D27 -3.02396 -0.00016 0.00005 -0.00144 -0.00139 -3.02534 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-3.167315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588679 -0.277460 0.985769 2 6 0 0.613432 0.182208 0.157232 3 6 0 1.983282 -0.182166 0.748777 4 6 0 2.204382 0.277439 2.191911 5 1 0 3.220910 0.049673 2.521534 6 1 0 2.059572 1.357628 2.292240 7 1 0 1.518682 -0.214014 2.884940 8 1 0 -1.525593 -0.049777 0.471814 9 1 0 -0.562320 -1.357645 1.160079 10 1 0 -0.622929 0.213984 1.960092 11 1 0 2.112299 -1.270146 0.701268 12 1 0 2.763989 0.241825 0.109147 13 1 0 0.543766 -0.241745 -0.849652 14 1 0 0.559501 1.270196 0.030685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530633 0.000000 3 C 2.584614 1.535963 0.000000 4 C 3.092552 2.584590 1.530607 0.000000 5 H 4.120505 3.522277 2.174429 1.092639 0.000000 6 H 3.375443 2.833936 2.181528 1.094461 1.764095 7 H 2.837577 2.901182 2.186334 1.091787 1.760447 8 H 1.092611 2.174444 3.522278 4.120500 5.171126 9 H 1.094476 2.181568 2.833904 3.375324 4.259922 10 H 1.091785 2.186299 2.901131 2.837509 3.888100 11 H 2.891651 2.156828 1.096633 2.150701 2.506853 12 H 3.504070 2.151921 1.094714 2.156927 2.462785 13 H 2.156960 1.094717 2.151914 3.504041 4.314733 14 H 2.150753 1.096650 2.156888 2.891729 3.844100 6 7 8 9 10 6 H 0.000000 7 H 1.764628 0.000000 8 H 4.260065 3.888157 0.000000 9 H 3.940661 2.934894 1.764120 0.000000 10 H 2.934972 2.371714 1.760495 1.764571 0.000000 11 H 3.072323 2.497242 3.843983 2.715096 3.356896 12 H 2.550905 3.076297 4.314751 3.837590 3.859792 13 H 3.837597 3.859845 2.462798 2.551014 3.076285 14 H 2.715233 3.357034 2.506899 3.072386 2.497266 11 12 13 14 11 H 0.000000 12 H 1.749675 0.000000 13 H 2.433774 2.466278 0.000000 14 H 3.051917 2.433819 1.749630 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8570228 4.8861202 4.0436977 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3707694597 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000087 -0.000365 -0.000079 Rot= 1.000000 0.000052 0.000012 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.507206433 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011757 -0.001491102 -0.000853455 2 6 0.000304305 0.002749488 0.000968007 3 6 -0.000927219 -0.002743533 0.000459711 4 6 0.000661901 0.001482805 -0.000569065 5 1 -0.000007057 0.000004510 -0.000004130 6 1 -0.000006875 0.000004665 0.000001024 7 1 -0.000003428 0.000002942 0.000001404 8 1 -0.000005878 -0.000000851 -0.000000754 9 1 -0.000001290 0.000000963 -0.000004923 10 1 -0.000004436 0.000002953 -0.000003260 11 1 0.000005976 -0.000001071 0.000001128 12 1 -0.000000353 -0.000001982 -0.000000521 13 1 0.000000656 -0.000002999 0.000001978 14 1 -0.000004545 -0.000006789 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749488 RMS 0.000741625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539689 RMS 0.000329538 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 86 out of 101 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= -3.18D-07 DEPred=-3.17D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.07D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00252 0.00272 0.01404 0.03400 0.04025 Eigenvalues --- 0.04070 0.04615 0.04622 0.04726 0.05149 Eigenvalues --- 0.07131 0.07321 0.10415 0.10555 0.12190 Eigenvalues --- 0.12306 0.14149 0.14540 0.15508 0.15976 Eigenvalues --- 0.21482 0.21831 0.27632 0.29107 0.30400 Eigenvalues --- 0.32400 0.33019 0.33284 0.33381 0.33512 Eigenvalues --- 0.33802 0.33951 0.34131 0.34351 0.34743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.55969154D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99203 0.00797 Iteration 1 RMS(Cart)= 0.00016396 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89248 -0.00000 -0.00000 0.00000 0.00000 2.89248 R2 2.06473 0.00001 -0.00000 0.00002 0.00002 2.06475 R3 2.06826 -0.00000 0.00000 -0.00001 -0.00001 2.06825 R4 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R5 2.90255 0.00001 -0.00000 0.00003 0.00003 2.90258 R6 2.06871 -0.00000 0.00000 -0.00001 -0.00001 2.06871 R7 2.07237 -0.00001 0.00000 -0.00002 -0.00002 2.07235 R8 2.89243 0.00000 -0.00000 0.00001 0.00001 2.89244 R9 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R10 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 R11 2.06479 -0.00001 0.00000 -0.00003 -0.00003 2.06476 R12 2.06823 0.00000 -0.00000 0.00001 0.00001 2.06824 R13 2.06318 0.00000 -0.00000 0.00001 0.00001 2.06319 A1 1.93505 0.00000 -0.00000 0.00001 0.00001 1.93506 A2 1.94302 -0.00000 0.00000 -0.00000 -0.00000 1.94302 A3 1.95252 0.00000 0.00000 0.00001 0.00001 1.95254 A4 1.87678 -0.00000 0.00000 -0.00003 -0.00003 1.87675 A5 1.87453 -0.00000 0.00000 -0.00004 -0.00004 1.87449 A6 1.87851 0.00000 -0.00000 0.00004 0.00004 1.87855 A7 2.00503 0.00000 0.00000 -0.00002 -0.00001 2.00502 A8 1.90879 -0.00061 0.00000 -0.00001 -0.00001 1.90878 A9 1.89841 0.00060 -0.00000 -0.00003 -0.00003 1.89837 A10 1.89559 0.00002 -0.00000 0.00000 0.00000 1.89559 A11 1.90039 -0.00002 0.00000 0.00002 0.00002 1.90041 A12 1.84933 -0.00000 -0.00000 0.00004 0.00004 1.84937 A13 2.00503 0.00001 0.00000 0.00001 0.00001 2.00504 A14 1.90032 -0.00002 -0.00000 0.00006 0.00006 1.90038 A15 1.89560 0.00002 -0.00000 -0.00004 -0.00004 1.89556 A16 1.89838 0.00060 -0.00001 0.00001 0.00001 1.89839 A17 1.90878 -0.00061 0.00000 -0.00001 -0.00001 1.90877 A18 1.84942 -0.00000 0.00000 -0.00003 -0.00003 1.84939 A19 1.93503 -0.00000 -0.00000 0.00001 0.00001 1.93503 A20 1.94301 -0.00000 0.00000 -0.00001 -0.00001 1.94300 A21 1.95261 0.00000 0.00000 -0.00001 -0.00000 1.95260 A22 1.87672 0.00000 -0.00000 0.00002 0.00002 1.87675 A23 1.87442 0.00000 -0.00000 0.00003 0.00003 1.87445 A24 1.87861 -0.00000 0.00000 -0.00005 -0.00004 1.87857 D1 -3.06965 0.00029 0.00002 -0.00010 -0.00007 -3.06972 D2 -0.93333 -0.00015 0.00003 -0.00011 -0.00008 -0.93342 D3 1.07892 -0.00015 0.00003 -0.00009 -0.00006 1.07886 D4 -0.98109 0.00029 0.00002 -0.00013 -0.00010 -0.98119 D5 1.15522 -0.00015 0.00003 -0.00014 -0.00011 1.15511 D6 -3.11571 -0.00015 0.00003 -0.00012 -0.00009 -3.11580 D7 1.12150 0.00030 0.00002 -0.00006 -0.00004 1.12146 D8 -3.02537 -0.00015 0.00003 -0.00008 -0.00005 -3.02542 D9 -1.01311 -0.00015 0.00003 -0.00006 -0.00003 -1.01314 D10 -0.94248 -0.00154 -0.00000 0.00000 -0.00000 -0.94248 D11 1.19099 -0.00076 -0.00001 0.00007 0.00006 1.19105 D12 -3.08589 -0.00076 -0.00001 0.00004 0.00004 -3.08585 D13 -3.08589 -0.00076 -0.00000 0.00002 0.00002 -3.08588 D14 -0.95242 0.00002 -0.00001 0.00009 0.00008 -0.95235 D15 1.05388 0.00002 -0.00001 0.00006 0.00005 1.05394 D16 1.19107 -0.00076 -0.00000 -0.00004 -0.00004 1.19103 D17 -2.95865 0.00002 -0.00001 0.00003 0.00002 -2.95863 D18 -0.95234 0.00002 -0.00001 0.00001 -0.00000 -0.95234 D19 -3.06973 0.00030 0.00000 0.00042 0.00042 -3.06931 D20 -0.98126 0.00030 0.00000 0.00045 0.00045 -0.98081 D21 1.12152 0.00030 0.00001 0.00037 0.00038 1.12190 D22 1.07894 -0.00015 0.00001 0.00032 0.00033 1.07927 D23 -3.11578 -0.00015 0.00001 0.00035 0.00036 -3.11542 D24 -1.01300 -0.00015 0.00001 0.00028 0.00029 -1.01270 D25 -0.93341 -0.00015 0.00001 0.00036 0.00037 -0.93304 D26 1.15506 -0.00015 0.00001 0.00039 0.00040 1.15546 D27 -3.02534 -0.00015 0.00001 0.00032 0.00033 -3.02502 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-6.381143D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0947 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.87 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.3267 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8714 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5316 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4025 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8799 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.3654 -DE/DX = -0.0006 ! ! A9 A(1,2,14) 108.7706 -DE/DX = 0.0006 ! ! A10 A(3,2,13) 108.6093 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8842 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9589 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.8798 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8805 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6101 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.7694 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 109.3648 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.9642 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.869 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3263 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8761 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5283 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3962 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6366 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.8779 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -53.476 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 61.8176 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -56.2125 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 66.1894 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) -178.5169 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 64.2573 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -173.3408 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -58.0472 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -54.0 -DE/DX = -0.0015 ! ! D11 D(1,2,3,11) 68.2387 -DE/DX = -0.0008 ! ! D12 D(1,2,3,12) -176.8083 -DE/DX = -0.0008 ! ! D13 D(13,2,3,4) -176.8086 -DE/DX = -0.0008 ! ! D14 D(13,2,3,11) -54.5699 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 60.3831 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 68.2432 -DE/DX = -0.0008 ! ! D17 D(14,2,3,11) -169.5182 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -54.5651 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -175.8826 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -56.2222 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 64.2582 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 61.8187 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) -178.5209 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -58.0404 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -53.4803 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 66.1801 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -173.3394 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898449 RMS(Int)= 0.00637531 Iteration 2 RMS(Cart)= 0.00004396 RMS(Int)= 0.00637523 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637523 Iteration 1 RMS(Cart)= 0.00592258 RMS(Int)= 0.00420072 Iteration 2 RMS(Cart)= 0.00390443 RMS(Int)= 0.00464831 Iteration 3 RMS(Cart)= 0.00257356 RMS(Int)= 0.00534349 Iteration 4 RMS(Cart)= 0.00169618 RMS(Int)= 0.00591725 Iteration 5 RMS(Cart)= 0.00111785 RMS(Int)= 0.00633163 Iteration 6 RMS(Cart)= 0.00073669 RMS(Int)= 0.00661738 Iteration 7 RMS(Cart)= 0.00048548 RMS(Int)= 0.00681046 Iteration 8 RMS(Cart)= 0.00031993 RMS(Int)= 0.00693958 Iteration 9 RMS(Cart)= 0.00021083 RMS(Int)= 0.00702545 Iteration 10 RMS(Cart)= 0.00013894 RMS(Int)= 0.00708236 Iteration 11 RMS(Cart)= 0.00009156 RMS(Int)= 0.00711999 Iteration 12 RMS(Cart)= 0.00006034 RMS(Int)= 0.00714486 Iteration 13 RMS(Cart)= 0.00003976 RMS(Int)= 0.00716126 Iteration 14 RMS(Cart)= 0.00002620 RMS(Int)= 0.00717209 Iteration 15 RMS(Cart)= 0.00001727 RMS(Int)= 0.00717922 Iteration 16 RMS(Cart)= 0.00001138 RMS(Int)= 0.00718393 Iteration 17 RMS(Cart)= 0.00000750 RMS(Int)= 0.00718703 Iteration 18 RMS(Cart)= 0.00000494 RMS(Int)= 0.00718908 Iteration 19 RMS(Cart)= 0.00000326 RMS(Int)= 0.00719042 Iteration 20 RMS(Cart)= 0.00000215 RMS(Int)= 0.00719131 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00719190 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00719228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578445 -0.263716 0.996861 2 6 0 0.616137 0.170250 0.143864 3 6 0 1.991161 -0.170282 0.737691 4 6 0 2.189294 0.263730 2.192086 5 1 0 3.205724 0.045491 2.528366 6 1 0 2.026109 1.339299 2.312279 7 1 0 1.504064 -0.252292 2.867564 8 1 0 -1.520157 -0.045123 0.487720 9 1 0 -0.554285 -1.339343 1.197800 10 1 0 -0.600024 0.252062 1.958933 11 1 0 2.136723 -1.256494 0.697837 12 1 0 2.764917 0.261166 0.094603 13 1 0 0.553739 -0.261211 -0.860305 14 1 0 0.545337 1.256463 0.010534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530672 0.000000 3 C 2.584333 1.535996 0.000000 4 C 3.060578 2.584332 1.530649 0.000000 5 H 4.094026 3.522410 2.174450 1.092631 0.000000 6 H 3.329217 2.838436 2.181601 1.094498 1.764121 7 H 2.799376 2.895772 2.186400 1.091828 1.760504 8 H 1.092624 2.174482 3.522429 4.093932 5.148436 9 H 1.094502 2.181637 2.838609 3.329515 4.222065 10 H 1.091822 2.186370 2.895522 2.799069 3.853652 11 H 2.906400 2.157468 1.096646 2.132282 2.487723 12 H 3.502519 2.151266 1.094718 2.175037 2.482746 13 H 2.175066 1.094719 2.151289 3.502527 4.313952 14 H 2.132291 1.096652 2.157491 2.906421 3.857925 6 7 8 9 10 6 H 0.000000 7 H 1.764663 0.000000 8 H 4.221569 3.853892 0.000000 9 H 3.882734 2.864715 1.764122 0.000000 10 H 2.864178 2.346735 1.760520 1.764649 0.000000 11 H 3.058889 2.473135 3.858023 2.738312 3.369850 12 H 2.574159 3.089127 4.313955 3.846528 3.846900 13 H 3.846401 3.847104 2.482924 2.574079 3.089130 14 H 2.738171 3.370181 2.487588 3.058917 2.473243 11 12 13 14 11 H 0.000000 12 H 1.749803 0.000000 13 H 2.433975 2.464556 0.000000 14 H 3.052843 2.433972 1.749790 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6981772 4.9622588 4.0609394 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5063093875 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.19D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001604 0.002938 -0.003674 Rot= 1.000000 -0.000220 0.000003 0.000527 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506694717 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302842 -0.004074041 -0.002309829 2 6 0.000238312 0.006116097 0.002829420 3 6 -0.002230775 -0.006117532 0.001757496 4 6 0.001896756 0.004073567 -0.001363328 5 1 0.000033484 0.000055005 -0.000046706 6 1 0.000077562 0.000140268 0.000438606 7 1 0.000131076 -0.000085146 -0.000474324 8 1 0.000008641 -0.000054343 -0.000058106 9 1 -0.000373547 -0.000138652 0.000244194 10 1 0.000259456 0.000089212 -0.000417626 11 1 -0.000194297 -0.000353981 -0.001911808 12 1 0.000476304 0.000721605 0.001676477 13 1 -0.001545862 -0.000723466 0.000803360 14 1 0.001525733 0.000351407 -0.001167824 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117532 RMS 0.001894426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018165 RMS 0.001038079 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00272 0.01403 0.03392 0.04026 Eigenvalues --- 0.04072 0.04616 0.04622 0.04727 0.05156 Eigenvalues --- 0.07132 0.07314 0.10409 0.10553 0.12191 Eigenvalues --- 0.12306 0.14133 0.14541 0.15511 0.15970 Eigenvalues --- 0.21493 0.21808 0.27625 0.29109 0.30405 Eigenvalues --- 0.32398 0.33020 0.33283 0.33381 0.33509 Eigenvalues --- 0.33798 0.33952 0.34130 0.34353 0.34741 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62523719D-04 EMin= 2.51607492D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01604414 RMS(Int)= 0.00018644 Iteration 2 RMS(Cart)= 0.00020261 RMS(Int)= 0.00005306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005306 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89255 0.00008 0.00000 -0.00012 -0.00012 2.89243 R2 2.06476 0.00001 0.00000 0.00015 0.00015 2.06491 R3 2.06831 0.00017 0.00000 0.00002 0.00002 2.06833 R4 2.06325 -0.00033 0.00000 -0.00030 -0.00030 2.06295 R5 2.90261 0.00055 0.00000 0.00173 0.00173 2.90434 R6 2.06872 -0.00036 0.00000 -0.00029 -0.00029 2.06843 R7 2.07237 0.00039 0.00000 -0.00007 -0.00007 2.07231 R8 2.89251 0.00009 0.00000 -0.00000 -0.00000 2.89250 R9 2.07236 0.00039 0.00000 0.00014 0.00014 2.07250 R10 2.06872 -0.00036 0.00000 -0.00024 -0.00024 2.06848 R11 2.06477 0.00001 0.00000 -0.00024 -0.00024 2.06453 R12 2.06830 0.00017 0.00000 0.00022 0.00022 2.06852 R13 2.06326 -0.00033 0.00000 -0.00022 -0.00022 2.06304 A1 1.93504 -0.00008 0.00000 -0.00113 -0.00113 1.93391 A2 1.94304 0.00076 0.00000 0.00187 0.00187 1.94491 A3 1.95254 -0.00064 0.00000 -0.00055 -0.00055 1.95199 A4 1.87673 -0.00025 0.00000 -0.00071 -0.00071 1.87602 A5 1.87450 0.00022 0.00000 0.00001 0.00001 1.87451 A6 1.87855 -0.00001 0.00000 0.00049 0.00049 1.87904 A7 2.00462 0.00103 0.00000 0.00320 0.00311 2.00772 A8 1.93366 -0.00291 0.00000 -0.02216 -0.02212 1.91154 A9 1.87358 0.00230 0.00000 0.02014 0.02015 1.89373 A10 1.89471 0.00078 0.00000 0.00137 0.00129 1.89600 A11 1.90116 -0.00134 0.00000 -0.00172 -0.00186 1.89930 A12 1.84957 0.00008 0.00000 -0.00070 -0.00058 1.84899 A13 2.00464 0.00103 0.00000 0.00344 0.00333 2.00797 A14 1.90114 -0.00134 0.00000 -0.00131 -0.00147 1.89967 A15 1.89468 0.00078 0.00000 0.00099 0.00091 1.89558 A16 1.87360 0.00230 0.00000 0.02059 0.02059 1.89419 A17 1.93364 -0.00291 0.00000 -0.02227 -0.02223 1.91142 A18 1.84960 0.00008 0.00000 -0.00134 -0.00121 1.84838 A19 1.93501 -0.00007 0.00000 -0.00113 -0.00113 1.93388 A20 1.94302 0.00076 0.00000 0.00176 0.00176 1.94478 A21 1.95260 -0.00063 0.00000 -0.00069 -0.00069 1.95191 A22 1.87673 -0.00025 0.00000 -0.00023 -0.00023 1.87650 A23 1.87446 0.00022 0.00000 0.00065 0.00065 1.87511 A24 1.87857 -0.00002 0.00000 -0.00036 -0.00036 1.87821 D1 -3.08171 0.00031 0.00000 0.01239 0.01241 -3.06930 D2 -0.92725 -0.00021 0.00000 -0.00120 -0.00113 -0.92839 D3 1.08469 -0.00033 0.00000 -0.00223 -0.00231 1.08238 D4 -0.99321 0.00043 0.00000 0.01198 0.01199 -0.98121 D5 1.16125 -0.00008 0.00000 -0.00161 -0.00155 1.15970 D6 -3.10999 -0.00020 0.00000 -0.00265 -0.00272 -3.11272 D7 1.10946 0.00050 0.00000 0.01352 0.01353 1.12300 D8 -3.01926 -0.00001 0.00000 -0.00007 -0.00001 -3.01927 D9 -1.00732 -0.00014 0.00000 -0.00110 -0.00118 -1.00850 D10 -0.87965 -0.00402 0.00000 0.00000 0.00000 -0.87965 D11 1.22203 -0.00135 0.00000 0.02788 0.02787 1.24990 D12 -3.05471 -0.00155 0.00000 0.02613 0.02614 -3.02857 D13 -3.05473 -0.00155 0.00000 0.02585 0.02586 -3.02887 D14 -0.95306 0.00112 0.00000 0.05373 0.05373 -0.89932 D15 1.05339 0.00092 0.00000 0.05198 0.05200 1.10540 D16 1.22201 -0.00135 0.00000 0.02685 0.02684 1.24885 D17 -2.95950 0.00131 0.00000 0.05474 0.05471 -2.90479 D18 -0.95305 0.00112 0.00000 0.05298 0.05298 -0.90007 D19 -3.08130 0.00031 0.00000 0.01660 0.01662 -3.06468 D20 -0.99283 0.00044 0.00000 0.01672 0.01674 -0.97609 D21 1.10990 0.00050 0.00000 0.01701 0.01703 1.12693 D22 1.08510 -0.00033 0.00000 0.00098 0.00090 1.08601 D23 -3.10961 -0.00020 0.00000 0.00110 0.00102 -3.10859 D24 -1.00688 -0.00014 0.00000 0.00139 0.00131 -1.00557 D25 -0.92688 -0.00021 0.00000 0.00259 0.00265 -0.92422 D26 1.16160 -0.00008 0.00000 0.00270 0.00277 1.16436 D27 -3.01886 -0.00001 0.00000 0.00299 0.00306 -3.01580 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.045087 0.001800 NO RMS Displacement 0.016014 0.001200 NO Predicted change in Energy=-1.844009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583585 -0.258829 0.996125 2 6 0 0.614838 0.171393 0.146738 3 6 0 1.989961 -0.172096 0.741001 4 6 0 2.193413 0.259127 2.195489 5 1 0 3.215213 0.052370 2.522192 6 1 0 2.017554 1.331989 2.322836 7 1 0 1.520045 -0.268776 2.873524 8 1 0 -1.522226 -0.047960 0.477964 9 1 0 -0.558852 -1.332342 1.208057 10 1 0 -0.613281 0.266937 1.952377 11 1 0 2.144101 -1.255860 0.673978 12 1 0 2.764469 0.280396 0.113693 13 1 0 0.540293 -0.281456 -0.846963 14 1 0 0.558353 1.255110 -0.011174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530610 0.000000 3 C 2.587614 1.536911 0.000000 4 C 3.068952 2.587852 1.530647 0.000000 5 H 4.105678 3.524046 2.173538 1.092502 0.000000 6 H 3.325175 2.837252 2.182941 1.094613 1.763960 7 H 2.819572 2.906632 2.185823 1.091713 1.760728 8 H 1.092705 2.173676 3.524210 4.104895 5.160646 9 H 1.094512 2.182926 2.839147 3.329077 4.229414 10 H 1.091664 2.185803 2.904660 2.817214 3.876609 11 H 2.922006 2.157239 1.096721 2.147699 2.504923 12 H 3.504129 2.152647 1.094590 2.158803 2.460901 13 H 2.158840 1.094564 2.152934 3.504504 4.314840 14 H 2.147250 1.096617 2.156892 2.921432 3.863086 6 7 8 9 10 6 H 0.000000 7 H 1.764432 0.000000 8 H 4.223488 3.878515 0.000000 9 H 3.870305 2.868234 1.763736 0.000000 10 H 2.862318 2.384655 1.760464 1.764843 0.000000 11 H 3.071109 2.490338 3.865152 2.756274 3.399466 12 H 2.558133 3.076824 4.314657 3.852664 3.845794 13 H 3.851380 3.847350 2.462507 2.556480 3.076975 14 H 2.753685 3.401259 2.503209 3.070762 2.490932 11 12 13 14 11 H 0.000000 12 H 1.748959 0.000000 13 H 2.415559 2.487066 0.000000 14 H 3.047786 2.415080 1.749258 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7291930 4.9394274 4.0476648 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4159818727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.24D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000900 0.003500 0.002385 Rot= 1.000000 -0.000233 0.000019 0.000683 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506878644 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125642 -0.002026447 -0.001139973 2 6 0.000369641 0.003689307 0.001328451 3 6 -0.001107229 -0.003727299 0.000509117 4 6 0.000654565 0.002082178 -0.000748041 5 1 0.000052458 -0.000023217 0.000039450 6 1 0.000049340 -0.000035129 -0.000014660 7 1 0.000015013 -0.000004943 -0.000010553 8 1 0.000041259 -0.000002231 0.000003997 9 1 0.000010761 -0.000002206 0.000040674 10 1 0.000039167 -0.000026633 0.000023044 11 1 -0.000027085 0.000019608 -0.000021591 12 1 0.000015676 0.000035412 0.000044335 13 1 -0.000031801 -0.000012235 0.000008688 14 1 0.000043877 0.000033834 -0.000062939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727299 RMS 0.000995996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049738 RMS 0.000439527 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 87 out of 101 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= -1.84D-04 DEPred=-1.84D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.3113D-01 3.9656D-01 Trust test= 9.97D-01 RLast= 1.32D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00273 0.01413 0.03398 0.04027 Eigenvalues --- 0.04071 0.04618 0.04624 0.04727 0.05146 Eigenvalues --- 0.07130 0.07325 0.10391 0.10456 0.12189 Eigenvalues --- 0.12307 0.14131 0.14556 0.15450 0.15979 Eigenvalues --- 0.21488 0.21885 0.27640 0.29107 0.30453 Eigenvalues --- 0.32393 0.33019 0.33282 0.33383 0.33507 Eigenvalues --- 0.33804 0.33950 0.34140 0.34352 0.34744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.76468690D-07 EMin= 2.51609225D-03 Quartic linear search produced a step of 0.01691. Iteration 1 RMS(Cart)= 0.00157548 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89243 0.00001 -0.00000 0.00002 0.00002 2.89245 R2 2.06491 -0.00004 0.00000 -0.00011 -0.00011 2.06480 R3 2.06833 0.00001 0.00000 0.00002 0.00002 2.06835 R4 2.06295 0.00001 -0.00001 0.00000 -0.00000 2.06294 R5 2.90434 -0.00002 0.00003 -0.00003 0.00000 2.90435 R6 2.06843 -0.00000 -0.00000 0.00003 0.00003 2.06845 R7 2.07231 0.00004 -0.00000 0.00009 0.00009 2.07239 R8 2.89250 -0.00002 -0.00000 -0.00007 -0.00007 2.89243 R9 2.07250 -0.00002 0.00000 -0.00007 -0.00006 2.07244 R10 2.06848 0.00000 -0.00000 0.00000 0.00000 2.06848 R11 2.06453 0.00007 -0.00000 0.00020 0.00020 2.06473 R12 2.06852 -0.00004 0.00000 -0.00014 -0.00013 2.06838 R13 2.06304 -0.00001 -0.00000 -0.00006 -0.00006 2.06298 A1 1.93391 -0.00001 -0.00002 0.00001 -0.00001 1.93390 A2 1.94491 0.00002 0.00003 -0.00012 -0.00009 1.94482 A3 1.95199 -0.00002 -0.00001 -0.00003 -0.00004 1.95195 A4 1.87602 0.00001 -0.00001 0.00023 0.00022 1.87624 A5 1.87451 0.00003 0.00000 0.00029 0.00029 1.87480 A6 1.87904 -0.00002 0.00001 -0.00037 -0.00036 1.87867 A7 2.00772 -0.00004 0.00005 -0.00016 -0.00011 2.00762 A8 1.91154 -0.00082 -0.00037 -0.00017 -0.00054 1.91100 A9 1.89373 0.00086 0.00034 0.00044 0.00078 1.89451 A10 1.89600 0.00007 0.00002 -0.00000 0.00002 1.89602 A11 1.89930 -0.00004 -0.00003 0.00008 0.00005 1.89935 A12 1.84899 -0.00002 -0.00001 -0.00020 -0.00021 1.84878 A13 2.00797 -0.00007 0.00006 -0.00035 -0.00030 2.00768 A14 1.89967 -0.00004 -0.00002 -0.00023 -0.00026 1.89941 A15 1.89558 0.00010 0.00002 0.00041 0.00042 1.89600 A16 1.89419 0.00085 0.00035 0.00005 0.00039 1.89459 A17 1.91142 -0.00082 -0.00038 -0.00011 -0.00048 1.91093 A18 1.84838 -0.00000 -0.00002 0.00029 0.00027 1.84865 A19 1.93388 0.00002 -0.00002 0.00002 -0.00000 1.93388 A20 1.94478 0.00000 0.00003 -0.00004 -0.00001 1.94477 A21 1.95191 -0.00001 -0.00001 0.00013 0.00011 1.95203 A22 1.87650 -0.00002 -0.00000 -0.00015 -0.00016 1.87634 A23 1.87511 -0.00001 0.00001 -0.00024 -0.00023 1.87488 A24 1.87821 0.00002 -0.00001 0.00029 0.00028 1.87849 D1 -3.06930 0.00038 0.00021 -0.00028 -0.00007 -3.06938 D2 -0.92839 -0.00020 -0.00002 -0.00053 -0.00054 -0.92893 D3 1.08238 -0.00019 -0.00004 -0.00061 -0.00065 1.08173 D4 -0.98121 0.00040 0.00020 -0.00006 0.00014 -0.98107 D5 1.15970 -0.00018 -0.00003 -0.00030 -0.00033 1.15937 D6 -3.11272 -0.00017 -0.00005 -0.00039 -0.00044 -3.11315 D7 1.12300 0.00037 0.00023 -0.00064 -0.00041 1.12259 D8 -3.01927 -0.00022 -0.00000 -0.00088 -0.00088 -3.02015 D9 -1.00850 -0.00021 -0.00002 -0.00097 -0.00099 -1.00949 D10 -0.87965 -0.00205 0.00000 0.00000 0.00000 -0.87965 D11 1.24990 -0.00102 0.00047 -0.00036 0.00011 1.25001 D12 -3.02857 -0.00100 0.00044 0.00007 0.00052 -3.02805 D13 -3.02887 -0.00100 0.00044 0.00033 0.00077 -3.02810 D14 -0.89932 0.00003 0.00091 -0.00003 0.00088 -0.89845 D15 1.10540 0.00005 0.00088 0.00040 0.00128 1.10668 D16 1.24885 -0.00098 0.00045 0.00052 0.00098 1.24983 D17 -2.90479 0.00004 0.00092 0.00016 0.00109 -2.90370 D18 -0.90007 0.00006 0.00090 0.00060 0.00149 -0.89858 D19 -3.06468 0.00036 0.00028 -0.00411 -0.00383 -3.06851 D20 -0.97609 0.00035 0.00028 -0.00432 -0.00403 -0.98013 D21 1.12693 0.00037 0.00029 -0.00389 -0.00360 1.12332 D22 1.08601 -0.00019 0.00002 -0.00360 -0.00359 1.08242 D23 -3.10859 -0.00019 0.00002 -0.00381 -0.00379 -3.11239 D24 -1.00557 -0.00017 0.00002 -0.00338 -0.00336 -1.00894 D25 -0.92422 -0.00021 0.00004 -0.00391 -0.00386 -0.92809 D26 1.16436 -0.00022 0.00005 -0.00412 -0.00407 1.16029 D27 -3.01580 -0.00020 0.00005 -0.00369 -0.00364 -3.01944 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006064 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-3.845935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583393 -0.259324 0.996340 2 6 0 0.614694 0.171570 0.146801 3 6 0 1.990001 -0.171673 0.740786 4 6 0 2.193085 0.259355 2.195345 5 1 0 3.213914 0.049374 2.523381 6 1 0 2.020763 1.332792 2.322071 7 1 0 1.517413 -0.266226 2.872838 8 1 0 -1.522173 -0.048578 0.478505 9 1 0 -0.558075 -1.332885 1.208029 10 1 0 -0.612798 0.265876 1.952911 11 1 0 2.144251 -1.255353 0.673208 12 1 0 2.764597 0.281504 0.114081 13 1 0 0.539832 -0.281672 -0.846712 14 1 0 0.558186 1.255239 -0.011752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530621 0.000000 3 C 2.587537 1.536913 0.000000 4 C 3.068464 2.587577 1.530611 0.000000 5 H 4.104472 3.524061 2.173584 1.092608 0.000000 6 H 3.327766 2.838532 2.182847 1.094542 1.763887 7 H 2.816856 2.904797 2.185847 1.091680 1.760636 8 H 1.092646 2.173636 3.524104 4.104328 5.159616 9 H 1.094525 2.182883 2.838912 3.328498 4.227137 10 H 1.091663 2.185786 2.904352 2.816344 3.875053 11 H 2.921734 2.157025 1.096686 2.147935 2.503923 12 H 3.504271 2.152960 1.094591 2.158420 2.461808 13 H 2.158466 1.094578 2.152961 3.504292 4.314838 14 H 2.147873 1.096664 2.156962 2.921636 3.864440 6 7 8 9 10 6 H 0.000000 7 H 1.764529 0.000000 8 H 4.226028 3.875473 0.000000 9 H 3.872638 2.866531 1.763841 0.000000 10 H 2.865350 2.380588 1.760602 1.764619 0.000000 11 H 3.071236 2.491921 3.864826 2.755832 3.398984 12 H 2.556114 3.076722 4.314876 3.852678 3.845561 13 H 3.852380 3.845901 2.462193 2.555858 3.076727 14 H 2.755336 3.399387 2.503635 3.071204 2.491976 11 12 13 14 11 H 0.000000 12 H 1.749109 0.000000 13 H 2.415030 2.487945 0.000000 14 H 3.047596 2.415003 1.749168 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7277967 4.9405072 4.0483021 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4200849361 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 6.24D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000139 -0.000080 0.000050 Rot= 1.000000 -0.000026 -0.000018 -0.000070 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506879040 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061126 -0.001979908 -0.001083291 2 6 0.000385137 0.003661069 0.001225647 3 6 -0.001132875 -0.003677758 0.000542114 4 6 0.000783450 0.001995895 -0.000706760 5 1 0.000007007 -0.000001365 0.000007678 6 1 0.000007018 -0.000004623 -0.000004443 7 1 0.000005374 -0.000005186 0.000000604 8 1 0.000010637 -0.000001742 0.000003517 9 1 0.000005076 -0.000000959 0.000009368 10 1 0.000004532 -0.000001643 0.000007657 11 1 -0.000001184 0.000008597 0.000008020 12 1 -0.000006146 0.000003691 0.000000305 13 1 -0.000000282 0.000001084 -0.000002760 14 1 -0.000006618 0.000002849 -0.000007655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677758 RMS 0.000980188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011511 RMS 0.000430550 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 87 out of 101 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= -3.97D-07 DEPred=-3.85D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.18D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00247 0.00275 0.01399 0.03393 0.04001 Eigenvalues --- 0.04070 0.04621 0.04624 0.04724 0.04966 Eigenvalues --- 0.07132 0.07328 0.10420 0.10787 0.12174 Eigenvalues --- 0.12309 0.14055 0.14553 0.15477 0.15979 Eigenvalues --- 0.21484 0.21892 0.27798 0.29114 0.30706 Eigenvalues --- 0.32417 0.33024 0.33252 0.33393 0.33462 Eigenvalues --- 0.33795 0.33937 0.34051 0.34355 0.34558 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.76718587D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03860 -0.03860 Iteration 1 RMS(Cart)= 0.00013102 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 -0.00000 0.00000 -0.00000 -0.00000 2.89245 R2 2.06480 -0.00001 -0.00000 -0.00003 -0.00003 2.06477 R3 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 R4 2.06294 0.00001 -0.00000 0.00002 0.00002 2.06296 R5 2.90435 0.00002 0.00000 0.00005 0.00005 2.90439 R6 2.06845 0.00000 0.00000 0.00001 0.00001 2.06846 R7 2.07239 0.00000 0.00000 0.00001 0.00001 2.07241 R8 2.89243 -0.00000 -0.00000 -0.00000 -0.00000 2.89243 R9 2.07244 -0.00001 -0.00000 -0.00003 -0.00003 2.07241 R10 2.06848 -0.00000 0.00000 -0.00001 -0.00001 2.06847 R11 2.06473 0.00001 0.00001 0.00002 0.00003 2.06476 R12 2.06838 -0.00001 -0.00001 -0.00002 -0.00002 2.06836 R13 2.06298 0.00000 -0.00000 0.00001 0.00000 2.06298 A1 1.93390 -0.00000 -0.00000 0.00001 0.00001 1.93391 A2 1.94482 -0.00000 -0.00000 -0.00001 -0.00001 1.94481 A3 1.95195 -0.00000 -0.00000 -0.00002 -0.00002 1.95193 A4 1.87624 0.00000 0.00001 0.00005 0.00006 1.87630 A5 1.87480 0.00000 0.00001 0.00004 0.00005 1.87485 A6 1.87867 -0.00000 -0.00001 -0.00007 -0.00008 1.87859 A7 2.00762 0.00001 -0.00000 0.00004 0.00004 2.00765 A8 1.91100 -0.00080 -0.00002 0.00001 -0.00001 1.91098 A9 1.89451 0.00079 0.00003 -0.00002 0.00000 1.89452 A10 1.89602 0.00002 0.00000 -0.00004 -0.00004 1.89598 A11 1.89935 -0.00002 0.00000 0.00007 0.00007 1.89942 A12 1.84878 -0.00000 -0.00001 -0.00005 -0.00006 1.84872 A13 2.00768 0.00001 -0.00001 0.00001 -0.00000 2.00767 A14 1.89941 -0.00002 -0.00001 0.00003 0.00002 1.89943 A15 1.89600 0.00002 0.00002 -0.00006 -0.00005 1.89596 A16 1.89459 0.00079 0.00002 -0.00005 -0.00004 1.89455 A17 1.91093 -0.00079 -0.00002 0.00002 -0.00000 1.91093 A18 1.84865 0.00000 0.00001 0.00006 0.00007 1.84872 A19 1.93388 0.00001 -0.00000 0.00002 0.00002 1.93391 A20 1.94477 -0.00000 -0.00000 0.00001 0.00001 1.94477 A21 1.95203 -0.00000 0.00000 -0.00001 -0.00001 1.95202 A22 1.87634 -0.00000 -0.00001 -0.00002 -0.00002 1.87632 A23 1.87488 -0.00001 -0.00001 -0.00006 -0.00007 1.87481 A24 1.87849 0.00001 0.00001 0.00005 0.00007 1.87856 D1 -3.06938 0.00039 -0.00000 0.00028 0.00028 -3.06910 D2 -0.92893 -0.00019 -0.00002 0.00026 0.00024 -0.92869 D3 1.08173 -0.00019 -0.00003 0.00018 0.00016 1.08189 D4 -0.98107 0.00039 0.00001 0.00034 0.00035 -0.98072 D5 1.15937 -0.00019 -0.00001 0.00032 0.00031 1.15968 D6 -3.11315 -0.00019 -0.00002 0.00025 0.00023 -3.11292 D7 1.12259 0.00039 -0.00002 0.00023 0.00022 1.12281 D8 -3.02015 -0.00020 -0.00003 0.00021 0.00018 -3.01997 D9 -1.00949 -0.00020 -0.00004 0.00014 0.00010 -1.00939 D10 -0.87965 -0.00201 0.00000 0.00000 -0.00000 -0.87965 D11 1.25001 -0.00100 0.00000 -0.00004 -0.00003 1.24998 D12 -3.02805 -0.00100 0.00002 0.00002 0.00004 -3.02802 D13 -3.02810 -0.00100 0.00003 -0.00000 0.00003 -3.02808 D14 -0.89845 0.00002 0.00003 -0.00004 -0.00001 -0.89845 D15 1.10668 0.00002 0.00005 0.00001 0.00006 1.10674 D16 1.24983 -0.00099 0.00004 0.00004 0.00008 1.24991 D17 -2.90370 0.00002 0.00004 0.00001 0.00005 -2.90365 D18 -0.89858 0.00003 0.00006 0.00006 0.00012 -0.89846 D19 -3.06851 0.00039 -0.00015 -0.00002 -0.00017 -3.06867 D20 -0.98013 0.00039 -0.00016 -0.00002 -0.00017 -0.98030 D21 1.12332 0.00039 -0.00014 0.00005 -0.00009 1.12323 D22 1.08242 -0.00019 -0.00014 -0.00003 -0.00016 1.08225 D23 -3.11239 -0.00019 -0.00015 -0.00003 -0.00017 -3.11256 D24 -1.00894 -0.00019 -0.00013 0.00004 -0.00009 -1.00903 D25 -0.92809 -0.00020 -0.00015 -0.00008 -0.00023 -0.92831 D26 1.16029 -0.00020 -0.00016 -0.00008 -0.00024 1.16006 D27 -3.01944 -0.00019 -0.00014 -0.00001 -0.00015 -3.01960 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-7.799696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.8044 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.43 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8384 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.5007 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4182 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6401 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.028 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.4921 -DE/DX = -0.0008 ! ! A9 A(1,2,14) 108.5476 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 108.6339 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8246 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.9274 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.0314 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8281 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6331 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.5518 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 109.4885 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.9198 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.8032 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4269 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.843 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5064 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4228 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6297 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -175.8623 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -53.2238 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 61.9784 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -56.2113 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 66.4272 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -178.3706 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.3198 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -173.0417 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -57.8395 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -50.4001 -DE/DX = -0.002 ! ! D11 D(1,2,3,11) 71.6203 -DE/DX = -0.001 ! ! D12 D(1,2,3,12) -173.4946 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -173.4976 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) -51.4772 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 63.4079 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 71.6098 -DE/DX = -0.001 ! ! D17 D(14,2,3,11) -166.3698 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -51.4847 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -175.8125 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -56.1572 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 64.3616 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 62.0181 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -178.3266 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -57.8079 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -53.1754 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 66.4799 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -173.0014 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00892557 RMS(Int)= 0.00637562 Iteration 2 RMS(Cart)= 0.00004367 RMS(Int)= 0.00637554 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00637554 Iteration 1 RMS(Cart)= 0.00588318 RMS(Int)= 0.00420120 Iteration 2 RMS(Cart)= 0.00387835 RMS(Int)= 0.00464881 Iteration 3 RMS(Cart)= 0.00255640 RMS(Int)= 0.00534409 Iteration 4 RMS(Cart)= 0.00168494 RMS(Int)= 0.00591798 Iteration 5 RMS(Cart)= 0.00111051 RMS(Int)= 0.00633250 Iteration 6 RMS(Cart)= 0.00073190 RMS(Int)= 0.00661837 Iteration 7 RMS(Cart)= 0.00048236 RMS(Int)= 0.00681155 Iteration 8 RMS(Cart)= 0.00031790 RMS(Int)= 0.00694075 Iteration 9 RMS(Cart)= 0.00020951 RMS(Int)= 0.00702668 Iteration 10 RMS(Cart)= 0.00013808 RMS(Int)= 0.00708363 Iteration 11 RMS(Cart)= 0.00009100 RMS(Int)= 0.00712130 Iteration 12 RMS(Cart)= 0.00005997 RMS(Int)= 0.00714619 Iteration 13 RMS(Cart)= 0.00003953 RMS(Int)= 0.00716261 Iteration 14 RMS(Cart)= 0.00002605 RMS(Int)= 0.00717345 Iteration 15 RMS(Cart)= 0.00001717 RMS(Int)= 0.00718059 Iteration 16 RMS(Cart)= 0.00001131 RMS(Int)= 0.00718531 Iteration 17 RMS(Cart)= 0.00000746 RMS(Int)= 0.00718841 Iteration 18 RMS(Cart)= 0.00000491 RMS(Int)= 0.00719046 Iteration 19 RMS(Cart)= 0.00000324 RMS(Int)= 0.00719181 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.00719270 Iteration 21 RMS(Cart)= 0.00000141 RMS(Int)= 0.00719329 Iteration 22 RMS(Cart)= 0.00000093 RMS(Int)= 0.00719367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573568 -0.245469 1.006837 2 6 0 0.617114 0.159303 0.134287 3 6 0 1.997454 -0.159353 0.730405 4 6 0 2.178691 0.245475 2.195376 5 1 0 3.199296 0.044897 2.529999 6 1 0 1.988146 1.313348 2.341670 7 1 0 1.504488 -0.304174 2.855062 8 1 0 -1.516937 -0.044505 0.493498 9 1 0 -0.549690 -1.313410 1.245570 10 1 0 -0.591186 0.303971 1.950042 11 1 0 2.168533 -1.240960 0.670614 12 1 0 2.764421 0.301565 0.099973 13 1 0 0.550177 -0.301603 -0.856272 14 1 0 0.543356 1.240914 -0.031227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530656 0.000000 3 C 2.587274 1.536957 0.000000 4 C 3.037858 2.587283 1.530645 0.000000 5 H 4.079073 3.524228 2.173633 1.092629 0.000000 6 H 3.282388 2.843253 2.182914 1.094561 1.763893 7 H 2.781672 2.899113 2.185900 1.091718 1.760650 8 H 1.092633 2.173648 3.524239 4.078988 5.137916 9 H 1.094560 2.182948 2.843446 3.282730 4.189231 10 H 1.091709 2.185837 2.898835 2.781336 3.843335 11 H 2.936523 2.157610 1.096684 2.129435 2.484596 12 H 3.501974 2.152288 1.094591 2.176452 2.481939 13 H 2.176495 1.094588 2.152299 3.501987 4.313320 14 H 2.129420 1.096685 2.157599 2.936492 3.878705 6 7 8 9 10 6 H 0.000000 7 H 1.764617 0.000000 8 H 4.188689 3.843621 0.000000 9 H 3.813385 2.797977 1.763887 0.000000 10 H 2.797351 2.362362 1.760673 1.764631 0.000000 11 H 3.057689 2.467861 3.878861 2.779309 3.411715 12 H 2.579053 3.089477 4.313312 3.860554 3.831823 13 H 3.860396 3.832065 2.482124 2.578992 3.089470 14 H 2.779084 3.411999 2.484441 3.057700 2.467888 11 12 13 14 11 H 0.000000 12 H 1.749313 0.000000 13 H 2.415129 2.486181 0.000000 14 H 3.048521 2.415103 1.749315 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5823508 5.0144185 4.0645214 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5525016070 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001470 0.003099 -0.003431 Rot= 1.000000 -0.000240 -0.000001 0.000544 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506281875 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355586 -0.004624831 -0.002412930 2 6 0.000296322 0.007092117 0.002921996 3 6 -0.002333522 -0.007097709 0.001773012 4 6 0.001999704 0.004628692 -0.001392519 5 1 0.000035867 0.000051580 -0.000042172 6 1 0.000090441 0.000118464 0.000445966 7 1 0.000115678 -0.000069844 -0.000470928 8 1 0.000007922 -0.000051245 -0.000052529 9 1 -0.000385084 -0.000117942 0.000240706 10 1 0.000270541 0.000071836 -0.000404437 11 1 -0.000166173 -0.000308691 -0.001927197 12 1 0.000458556 0.000690063 0.001695169 13 1 -0.001550449 -0.000691267 0.000827382 14 1 0.001515783 0.000308778 -0.001201518 ------------------------------------------------------------------- Cartesian Forces: Max 0.007097709 RMS 0.002117530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004473308 RMS 0.001123964 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00247 0.00275 0.01399 0.03385 0.04001 Eigenvalues --- 0.04070 0.04621 0.04624 0.04725 0.04970 Eigenvalues --- 0.07132 0.07321 0.10413 0.10786 0.12175 Eigenvalues --- 0.12308 0.14039 0.14554 0.15480 0.15973 Eigenvalues --- 0.21493 0.21869 0.27791 0.29116 0.30709 Eigenvalues --- 0.32414 0.33024 0.33251 0.33393 0.33460 Eigenvalues --- 0.33791 0.33938 0.34051 0.34357 0.34554 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.61448061D-04 EMin= 2.47213853D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01523251 RMS(Int)= 0.00018025 Iteration 2 RMS(Cart)= 0.00019562 RMS(Int)= 0.00005315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005315 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89252 0.00011 0.00000 -0.00011 -0.00011 2.89241 R2 2.06478 0.00001 0.00000 -0.00026 -0.00026 2.06452 R3 2.06842 0.00016 0.00000 0.00009 0.00009 2.06850 R4 2.06303 -0.00032 0.00000 -0.00010 -0.00010 2.06293 R5 2.90443 0.00062 0.00000 0.00238 0.00238 2.90681 R6 2.06847 -0.00036 0.00000 -0.00021 -0.00021 2.06826 R7 2.07243 0.00038 0.00000 0.00015 0.00015 2.07258 R8 2.89250 0.00012 0.00000 -0.00003 -0.00003 2.89247 R9 2.07243 0.00038 0.00000 -0.00018 -0.00018 2.07226 R10 2.06848 -0.00036 0.00000 -0.00037 -0.00037 2.06811 R11 2.06477 0.00001 0.00000 0.00019 0.00019 2.06496 R12 2.06842 0.00016 0.00000 -0.00011 -0.00011 2.06831 R13 2.06305 -0.00032 0.00000 -0.00021 -0.00021 2.06284 A1 1.93389 -0.00008 0.00000 -0.00119 -0.00119 1.93270 A2 1.94483 0.00076 0.00000 0.00187 0.00187 1.94670 A3 1.95193 -0.00065 0.00000 -0.00086 -0.00086 1.95107 A4 1.87628 -0.00026 0.00000 -0.00004 -0.00004 1.87624 A5 1.87487 0.00023 0.00000 0.00075 0.00075 1.87562 A6 1.87859 -0.00001 0.00000 -0.00052 -0.00052 1.87807 A7 2.00722 0.00108 0.00000 0.00386 0.00376 2.01097 A8 1.93580 -0.00311 0.00000 -0.02237 -0.02232 1.91348 A9 1.86975 0.00247 0.00000 0.02021 0.02021 1.88996 A10 1.89506 0.00079 0.00000 0.00127 0.00120 1.89626 A11 1.90014 -0.00136 0.00000 -0.00125 -0.00141 1.89873 A12 1.84897 0.00007 0.00000 -0.00162 -0.00150 1.84747 A13 2.00724 0.00108 0.00000 0.00358 0.00348 2.01072 A14 1.90015 -0.00136 0.00000 -0.00153 -0.00168 1.89847 A15 1.89505 0.00079 0.00000 0.00110 0.00103 1.89607 A16 1.86979 0.00247 0.00000 0.02002 0.02002 1.88981 A17 1.93575 -0.00311 0.00000 -0.02227 -0.02223 1.91352 A18 1.84896 0.00007 0.00000 -0.00071 -0.00058 1.84838 A19 1.93388 -0.00007 0.00000 -0.00101 -0.00101 1.93287 A20 1.94480 0.00077 0.00000 0.00199 0.00199 1.94679 A21 1.95202 -0.00064 0.00000 -0.00074 -0.00074 1.95128 A22 1.87630 -0.00026 0.00000 -0.00063 -0.00063 1.87567 A23 1.87483 0.00022 0.00000 -0.00011 -0.00011 1.87472 A24 1.87856 -0.00002 0.00000 0.00046 0.00046 1.87902 D1 -3.08114 0.00038 0.00000 0.01157 0.01159 -3.06955 D2 -0.92247 -0.00025 0.00000 -0.00199 -0.00193 -0.92440 D3 1.08770 -0.00038 0.00000 -0.00409 -0.00417 1.08353 D4 -0.99278 0.00051 0.00000 0.01195 0.01197 -0.98081 D5 1.16589 -0.00012 0.00000 -0.00160 -0.00154 1.16434 D6 -3.10713 -0.00026 0.00000 -0.00371 -0.00379 -3.11092 D7 1.11077 0.00058 0.00000 0.01200 0.01202 1.12279 D8 -3.01375 -0.00006 0.00000 -0.00156 -0.00150 -3.01525 D9 -1.00358 -0.00019 0.00000 -0.00366 -0.00375 -1.00732 D10 -0.81682 -0.00447 0.00000 0.00000 0.00000 -0.81682 D11 1.28095 -0.00157 0.00000 0.02707 0.02706 1.30801 D12 -2.99686 -0.00178 0.00000 0.02601 0.02602 -2.97084 D13 -2.99692 -0.00178 0.00000 0.02580 0.02582 -2.97111 D14 -0.89916 0.00112 0.00000 0.05287 0.05287 -0.84629 D15 1.10622 0.00091 0.00000 0.05181 0.05184 1.15806 D16 1.28088 -0.00157 0.00000 0.02771 0.02770 1.30858 D17 -2.90454 0.00133 0.00000 0.05478 0.05475 -2.84979 D18 -0.89916 0.00112 0.00000 0.05372 0.05372 -0.84544 D19 -3.08071 0.00038 0.00000 0.00965 0.00967 -3.07104 D20 -0.99236 0.00051 0.00000 0.00950 0.00952 -0.98284 D21 1.11119 0.00058 0.00000 0.01097 0.01099 1.12218 D22 1.08807 -0.00038 0.00000 -0.00533 -0.00541 1.08266 D23 -3.10677 -0.00026 0.00000 -0.00548 -0.00556 -3.11233 D24 -1.00322 -0.00019 0.00000 -0.00401 -0.00409 -1.00731 D25 -0.92209 -0.00025 0.00000 -0.00426 -0.00420 -0.92629 D26 1.16626 -0.00012 0.00000 -0.00441 -0.00435 1.16191 D27 -3.01338 -0.00006 0.00000 -0.00294 -0.00288 -3.01626 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.044515 0.001800 NO RMS Displacement 0.015198 0.001200 NO Predicted change in Energy=-1.837643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579286 -0.241497 1.005699 2 6 0 0.615326 0.160476 0.137336 3 6 0 1.996497 -0.160359 0.733614 4 6 0 2.183291 0.241422 2.198712 5 1 0 3.207559 0.046759 2.525882 6 1 0 1.986579 1.307222 2.351387 7 1 0 1.517543 -0.316267 2.860048 8 1 0 -1.519352 -0.048082 0.483764 9 1 0 -0.554387 -1.307045 1.254997 10 1 0 -0.604448 0.316541 1.943606 11 1 0 2.176450 -1.238614 0.647058 12 1 0 2.763204 0.321907 0.119380 13 1 0 0.536571 -0.321288 -0.842243 14 1 0 0.554749 1.238824 -0.053406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530599 0.000000 3 C 2.591383 1.538218 0.000000 4 C 3.047675 2.591204 1.530631 0.000000 5 H 4.090750 3.526720 2.172969 1.092730 0.000000 6 H 3.285281 2.845590 2.184281 1.094503 1.763522 7 H 2.800159 2.907652 2.185275 1.091606 1.760571 8 H 1.092498 2.172639 3.526503 4.090774 5.150042 9 H 1.094605 2.184264 2.844949 3.283783 4.195256 10 H 1.091654 2.185135 2.907994 2.800395 3.865647 11 H 2.952447 2.157401 1.096591 2.144338 2.499070 12 H 3.503601 2.154010 1.094396 2.160184 2.462602 13 H 2.160184 1.094475 2.154207 3.503675 4.314383 14 H 2.144549 1.096762 2.157719 2.952795 3.887306 6 7 8 9 10 6 H 0.000000 7 H 1.764780 0.000000 8 H 4.197192 3.865408 0.000000 9 H 3.806964 2.801914 1.763787 0.000000 10 H 2.803775 2.396489 1.761005 1.764290 0.000000 11 H 3.069540 2.486405 3.886256 2.798525 3.439904 12 H 2.560439 3.077369 4.313926 3.866460 3.830001 13 H 3.867020 3.830051 2.461658 2.561313 3.077289 14 H 2.799615 3.439985 2.499315 3.069780 2.486444 11 12 13 14 11 H 0.000000 12 H 1.748700 0.000000 13 H 2.397647 2.509245 0.000000 14 H 3.042740 2.397470 1.748298 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6162024 4.9875927 4.0492707 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4477959939 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001081 0.003261 0.002360 Rot= 1.000000 -0.000260 -0.000002 0.000560 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506466651 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100532 -0.002556279 -0.001082246 2 6 0.000459973 0.004677447 0.001330498 3 6 -0.001433757 -0.004571284 0.000668348 4 6 0.001002343 0.002471847 -0.000778150 5 1 -0.000037408 0.000008297 -0.000049351 6 1 -0.000031165 0.000021118 0.000020984 7 1 -0.000033589 0.000044596 -0.000007853 8 1 -0.000071616 0.000010742 -0.000007515 9 1 -0.000034653 0.000009927 -0.000050818 10 1 -0.000017389 0.000003615 -0.000043055 11 1 0.000020088 -0.000041632 -0.000092776 12 1 0.000051814 0.000002346 0.000042617 13 1 -0.000039982 -0.000044442 0.000045783 14 1 0.000064809 -0.000036297 0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677447 RMS 0.001222237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508661 RMS 0.000538087 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 88 out of 101 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= -1.85D-04 DEPred=-1.84D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.3113D-01 3.9079D-01 Trust test= 1.01D+00 RLast= 1.30D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00275 0.01402 0.03391 0.03998 Eigenvalues --- 0.04074 0.04624 0.04626 0.04722 0.04968 Eigenvalues --- 0.07129 0.07334 0.10418 0.10622 0.12173 Eigenvalues --- 0.12311 0.14073 0.14533 0.15443 0.15982 Eigenvalues --- 0.21488 0.21957 0.27813 0.29113 0.30797 Eigenvalues --- 0.32409 0.33024 0.33257 0.33395 0.33464 Eigenvalues --- 0.33791 0.33948 0.34041 0.34359 0.34562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.68948794D-07 EMin= 2.47305389D-03 Quartic linear search produced a step of 0.02537. Iteration 1 RMS(Cart)= 0.00122655 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89241 0.00001 -0.00000 0.00004 0.00004 2.89245 R2 2.06452 0.00007 -0.00001 0.00022 0.00021 2.06473 R3 2.06850 -0.00002 0.00000 -0.00008 -0.00008 2.06842 R4 2.06293 -0.00004 -0.00000 -0.00012 -0.00012 2.06281 R5 2.90681 -0.00006 0.00006 -0.00014 -0.00008 2.90673 R6 2.06826 -0.00002 -0.00001 -0.00004 -0.00005 2.06821 R7 2.07258 -0.00004 0.00000 -0.00017 -0.00017 2.07241 R8 2.89247 0.00000 -0.00000 0.00003 0.00003 2.89250 R9 2.07226 0.00005 -0.00000 0.00012 0.00012 2.07238 R10 2.06811 0.00001 -0.00001 0.00007 0.00006 2.06817 R11 2.06496 -0.00005 0.00000 -0.00017 -0.00017 2.06479 R12 2.06831 0.00003 -0.00000 0.00009 0.00009 2.06840 R13 2.06284 -0.00001 -0.00001 -0.00002 -0.00003 2.06281 A1 1.93270 0.00002 -0.00003 0.00007 0.00004 1.93274 A2 1.94670 0.00000 0.00005 -0.00011 -0.00007 1.94663 A3 1.95107 0.00000 -0.00002 0.00026 0.00024 1.95131 A4 1.87624 -0.00003 -0.00000 -0.00035 -0.00035 1.87589 A5 1.87562 -0.00002 0.00002 -0.00035 -0.00033 1.87529 A6 1.87807 0.00002 -0.00001 0.00046 0.00045 1.87852 A7 2.01097 -0.00008 0.00010 -0.00050 -0.00041 2.01057 A8 1.91348 -0.00099 -0.00057 -0.00007 -0.00064 1.91284 A9 1.88996 0.00105 0.00051 0.00019 0.00070 1.89067 A10 1.89626 0.00010 0.00003 0.00021 0.00024 1.89650 A11 1.89873 -0.00006 -0.00004 -0.00018 -0.00022 1.89850 A12 1.84747 -0.00000 -0.00004 0.00043 0.00040 1.84786 A13 2.01072 -0.00007 0.00009 -0.00025 -0.00016 2.01056 A14 1.89847 -0.00005 -0.00004 0.00008 0.00003 1.89850 A15 1.89607 0.00012 0.00003 0.00038 0.00040 1.89648 A16 1.88981 0.00106 0.00051 0.00036 0.00087 1.89068 A17 1.91352 -0.00101 -0.00056 -0.00020 -0.00076 1.91276 A18 1.84838 -0.00004 -0.00001 -0.00039 -0.00040 1.84798 A19 1.93287 -0.00004 -0.00003 -0.00011 -0.00014 1.93273 A20 1.94679 0.00002 0.00005 -0.00018 -0.00013 1.94666 A21 1.95128 0.00001 -0.00002 0.00020 0.00018 1.95146 A22 1.87567 0.00002 -0.00002 0.00015 0.00013 1.87580 A23 1.87472 0.00003 -0.00000 0.00038 0.00037 1.87509 A24 1.87902 -0.00003 0.00001 -0.00041 -0.00040 1.87862 D1 -3.06955 0.00045 0.00029 -0.00287 -0.00257 -3.07212 D2 -0.92440 -0.00026 -0.00005 -0.00301 -0.00306 -0.92746 D3 1.08353 -0.00021 -0.00011 -0.00244 -0.00254 1.08098 D4 -0.98081 0.00044 0.00030 -0.00334 -0.00304 -0.98384 D5 1.16434 -0.00028 -0.00004 -0.00348 -0.00352 1.16082 D6 -3.11092 -0.00023 -0.00010 -0.00291 -0.00301 -3.11392 D7 1.12279 0.00047 0.00030 -0.00264 -0.00234 1.12045 D8 -3.01525 -0.00024 -0.00004 -0.00279 -0.00283 -3.01808 D9 -1.00732 -0.00020 -0.00010 -0.00221 -0.00231 -1.00963 D10 -0.81682 -0.00251 0.00000 0.00000 0.00000 -0.81682 D11 1.30801 -0.00121 0.00069 0.00036 0.00105 1.30905 D12 -2.97084 -0.00122 0.00066 0.00014 0.00080 -2.97003 D13 -2.97111 -0.00122 0.00065 0.00029 0.00094 -2.97016 D14 -0.84629 0.00007 0.00134 0.00065 0.00199 -0.84429 D15 1.15806 0.00006 0.00132 0.00043 0.00175 1.15981 D16 1.30858 -0.00124 0.00070 -0.00023 0.00047 1.30904 D17 -2.84979 0.00006 0.00139 0.00013 0.00151 -2.84827 D18 -0.84544 0.00005 0.00136 -0.00009 0.00127 -0.84417 D19 -3.07104 0.00047 0.00025 -0.00042 -0.00017 -3.07122 D20 -0.98284 0.00047 0.00024 -0.00043 -0.00019 -0.98303 D21 1.12218 0.00045 0.00028 -0.00095 -0.00067 1.12150 D22 1.08266 -0.00023 -0.00014 -0.00063 -0.00077 1.08189 D23 -3.11233 -0.00022 -0.00014 -0.00064 -0.00078 -3.11311 D24 -1.00731 -0.00025 -0.00010 -0.00116 -0.00126 -1.00857 D25 -0.92629 -0.00023 -0.00011 -0.00026 -0.00036 -0.92665 D26 1.16191 -0.00023 -0.00011 -0.00027 -0.00038 1.16153 D27 -3.01626 -0.00025 -0.00007 -0.00079 -0.00086 -3.01712 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004018 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-4.396319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578913 -0.241655 1.005963 2 6 0 0.615420 0.160319 0.137183 3 6 0 1.996487 -0.160443 0.733636 4 6 0 2.182930 0.241720 2.198689 5 1 0 3.207025 0.046947 2.526040 6 1 0 1.986321 1.307657 2.350872 7 1 0 1.516635 -0.315218 2.860084 8 1 0 -1.519337 -0.046047 0.485255 9 1 0 -0.555377 -1.307746 1.252870 10 1 0 -0.602796 0.314723 1.944814 11 1 0 2.176901 -1.238627 0.646350 12 1 0 2.763560 0.322202 0.120097 13 1 0 0.536126 -0.322335 -0.841887 14 1 0 0.555313 1.238502 -0.054130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530619 0.000000 3 C 2.591031 1.538177 0.000000 4 C 3.046970 2.591046 1.530645 0.000000 5 H 4.089897 3.526458 2.172815 1.092641 0.000000 6 H 3.284749 2.845378 2.184232 1.094548 1.763573 7 H 2.799018 2.907321 2.185405 1.091592 1.760728 8 H 1.092610 2.172770 3.526443 4.089676 5.148975 9 H 1.094563 2.184202 2.845684 3.285383 4.196644 10 H 1.091590 2.185274 2.906718 2.798223 3.863193 11 H 2.952590 2.157434 1.096654 2.145045 2.499418 12 H 3.503544 2.154299 1.094430 2.159665 2.461908 13 H 2.159715 1.094449 2.154329 3.503601 4.314279 14 H 2.145025 1.096674 2.157453 2.952610 3.886986 6 7 8 9 10 6 H 0.000000 7 H 1.764547 0.000000 8 H 4.195555 3.863857 0.000000 9 H 3.808697 2.803834 1.763615 0.000000 10 H 2.802558 2.393018 1.760828 1.764494 0.000000 11 H 3.070062 2.487821 3.887206 2.799640 3.438840 12 H 2.559605 3.077118 4.314181 3.867202 3.829100 13 H 3.866994 3.829626 2.462228 2.559379 3.077124 14 H 2.799393 3.439597 2.499035 3.070059 2.488044 11 12 13 14 11 H 0.000000 12 H 1.748513 0.000000 13 H 2.397203 2.510439 0.000000 14 H 3.042432 2.397148 1.748468 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6138749 4.9891537 4.0501281 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4528408583 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.77D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000050 -0.000259 0.000007 Rot= 1.000000 0.000036 0.000006 -0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.506467102 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027564 -0.002473171 -0.001187749 2 6 0.000457714 0.004563492 0.001371595 3 6 -0.001335742 -0.004551948 0.000624294 4 6 0.000926439 0.002455790 -0.000791712 5 1 -0.000001169 0.000000150 -0.000008752 6 1 -0.000005838 0.000003218 -0.000000918 7 1 -0.000002851 0.000006873 0.000000611 8 1 -0.000010987 0.000001349 -0.000003743 9 1 -0.000002496 0.000002091 -0.000003809 10 1 -0.000004564 0.000002691 -0.000006225 11 1 0.000003856 -0.000006458 -0.000001479 12 1 0.000003786 -0.000000714 -0.000004125 13 1 -0.000001805 -0.000002296 0.000006029 14 1 0.000001222 -0.000001066 0.000005982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563492 RMS 0.001203715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454192 RMS 0.000525309 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 88 out of 101 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= -4.51D-07 DEPred=-4.40D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.70D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00251 0.00283 0.01398 0.03391 0.03970 Eigenvalues --- 0.04061 0.04617 0.04626 0.04715 0.04827 Eigenvalues --- 0.07115 0.07324 0.10422 0.10597 0.12162 Eigenvalues --- 0.12311 0.14016 0.14514 0.15541 0.15985 Eigenvalues --- 0.21487 0.21910 0.27827 0.29104 0.30647 Eigenvalues --- 0.32392 0.33015 0.33220 0.33385 0.33468 Eigenvalues --- 0.33756 0.33871 0.34003 0.34349 0.34425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.12050479D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94447 0.05553 Iteration 1 RMS(Cart)= 0.00009106 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 -0.00000 -0.00000 0.00001 0.00000 2.89245 R2 2.06473 0.00001 -0.00001 0.00005 0.00004 2.06477 R3 2.06842 -0.00000 0.00000 -0.00001 -0.00001 2.06841 R4 2.06281 -0.00001 0.00001 -0.00002 -0.00002 2.06279 R5 2.90673 -0.00000 0.00000 -0.00002 -0.00001 2.90672 R6 2.06821 -0.00000 0.00000 -0.00002 -0.00002 2.06819 R7 2.07241 -0.00000 0.00001 -0.00002 -0.00001 2.07240 R8 2.89250 -0.00000 -0.00000 -0.00001 -0.00001 2.89249 R9 2.07238 0.00001 -0.00001 0.00003 0.00002 2.07240 R10 2.06817 0.00000 -0.00000 0.00002 0.00001 2.06819 R11 2.06479 -0.00000 0.00001 -0.00002 -0.00001 2.06478 R12 2.06840 0.00000 -0.00000 0.00002 0.00001 2.06841 R13 2.06281 -0.00000 0.00000 -0.00000 -0.00000 2.06281 A1 1.93274 -0.00000 -0.00000 -0.00002 -0.00002 1.93272 A2 1.94663 -0.00000 0.00000 -0.00000 -0.00000 1.94663 A3 1.95131 0.00000 -0.00001 0.00005 0.00003 1.95134 A4 1.87589 -0.00000 0.00002 -0.00006 -0.00004 1.87585 A5 1.87529 -0.00000 0.00002 -0.00006 -0.00004 1.87524 A6 1.87852 0.00000 -0.00002 0.00009 0.00007 1.87859 A7 2.01057 0.00000 0.00002 -0.00008 -0.00005 2.01051 A8 1.91284 -0.00097 0.00004 -0.00005 -0.00001 1.91283 A9 1.89067 0.00097 -0.00004 0.00004 0.00000 1.89067 A10 1.89650 0.00004 -0.00001 0.00003 0.00001 1.89651 A11 1.89850 -0.00003 0.00001 -0.00002 -0.00001 1.89849 A12 1.84786 -0.00000 -0.00002 0.00009 0.00007 1.84793 A13 2.01056 0.00001 0.00001 -0.00002 -0.00001 2.01055 A14 1.89850 -0.00003 -0.00000 0.00002 0.00002 1.89852 A15 1.89648 0.00004 -0.00002 0.00004 0.00002 1.89650 A16 1.89068 0.00097 -0.00005 0.00006 0.00001 1.89069 A17 1.91276 -0.00097 0.00004 -0.00006 -0.00001 1.91275 A18 1.84798 -0.00001 0.00002 -0.00006 -0.00003 1.84795 A19 1.93273 -0.00001 0.00001 -0.00004 -0.00003 1.93270 A20 1.94666 -0.00000 0.00001 -0.00004 -0.00003 1.94662 A21 1.95146 0.00000 -0.00001 0.00004 0.00003 1.95148 A22 1.87580 0.00001 -0.00001 0.00004 0.00003 1.87584 A23 1.87509 0.00000 -0.00002 0.00008 0.00006 1.87515 A24 1.87862 -0.00000 0.00002 -0.00008 -0.00006 1.87856 D1 -3.07212 0.00047 0.00014 0.00008 0.00022 -3.07190 D2 -0.92746 -0.00024 0.00017 0.00002 0.00019 -0.92727 D3 1.08098 -0.00023 0.00014 0.00013 0.00027 1.08125 D4 -0.98384 0.00047 0.00017 -0.00001 0.00016 -0.98368 D5 1.16082 -0.00024 0.00020 -0.00007 0.00013 1.16095 D6 -3.11392 -0.00023 0.00017 0.00004 0.00021 -3.11372 D7 1.12045 0.00048 0.00013 0.00014 0.00027 1.12072 D8 -3.01808 -0.00024 0.00016 0.00008 0.00024 -3.01784 D9 -1.00963 -0.00023 0.00013 0.00019 0.00032 -1.00932 D10 -0.81682 -0.00245 -0.00000 0.00000 -0.00000 -0.81682 D11 1.30905 -0.00121 -0.00006 0.00008 0.00002 1.30908 D12 -2.97003 -0.00122 -0.00004 0.00005 0.00000 -2.97003 D13 -2.97016 -0.00121 -0.00005 0.00009 0.00004 -2.97012 D14 -0.84429 0.00003 -0.00011 0.00018 0.00007 -0.84423 D15 1.15981 0.00003 -0.00010 0.00014 0.00005 1.15985 D16 1.30904 -0.00121 -0.00003 -0.00001 -0.00004 1.30900 D17 -2.84827 0.00003 -0.00008 0.00007 -0.00002 -2.84829 D18 -0.84417 0.00003 -0.00007 0.00004 -0.00004 -0.84421 D19 -3.07122 0.00047 0.00001 0.00008 0.00009 -3.07113 D20 -0.98303 0.00047 0.00001 0.00008 0.00009 -0.98294 D21 1.12150 0.00047 0.00004 -0.00003 0.00001 1.12152 D22 1.08189 -0.00023 0.00004 0.00002 0.00006 1.08195 D23 -3.11311 -0.00023 0.00004 0.00002 0.00006 -3.11304 D24 -1.00857 -0.00024 0.00007 -0.00009 -0.00002 -1.00859 D25 -0.92665 -0.00024 0.00002 0.00008 0.00010 -0.92655 D26 1.16153 -0.00024 0.00002 0.00008 0.00010 1.16164 D27 -3.01712 -0.00024 0.00005 -0.00002 0.00002 -3.01709 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-7.111827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5306 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0944 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.7377 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.5337 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8017 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4806 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4461 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1971 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.5976 -DE/DX = -0.001 ! ! A9 A(1,2,14) 108.3272 -DE/DX = 0.001 ! ! A10 A(3,2,13) 108.6614 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7762 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8749 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.1965 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7759 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6601 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.3282 -DE/DX = 0.001 ! ! A17 A(4,3,12) 109.593 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.8815 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7375 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5352 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8102 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4757 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4348 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6371 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.0196 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) -53.1395 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 61.9358 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -56.37 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 66.5101 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) -178.4147 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 64.1969 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -172.923 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -57.8477 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -46.8001 -DE/DX = -0.0025 ! ! D11 D(1,2,3,11) 75.0033 -DE/DX = -0.0012 ! ! D12 D(1,2,3,12) -170.1703 -DE/DX = -0.0012 ! ! D13 D(13,2,3,4) -170.1778 -DE/DX = -0.0012 ! ! D14 D(13,2,3,11) -48.3745 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 66.452 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 75.0027 -DE/DX = -0.0012 ! ! D17 D(14,2,3,11) -163.194 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -48.3675 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -175.9677 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -56.3235 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 64.2575 -DE/DX = 0.0005 ! ! D22 D(11,3,4,5) 61.9878 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) -178.368 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -57.787 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -53.0933 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 66.5509 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -172.8682 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00886184 RMS(Int)= 0.00637582 Iteration 2 RMS(Cart)= 0.00004346 RMS(Int)= 0.00637575 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637575 Iteration 1 RMS(Cart)= 0.00584065 RMS(Int)= 0.00420158 Iteration 2 RMS(Cart)= 0.00385017 RMS(Int)= 0.00464922 Iteration 3 RMS(Cart)= 0.00253784 RMS(Int)= 0.00534458 Iteration 4 RMS(Cart)= 0.00167275 RMS(Int)= 0.00591859 Iteration 5 RMS(Cart)= 0.00110253 RMS(Int)= 0.00633322 Iteration 6 RMS(Cart)= 0.00072668 RMS(Int)= 0.00661919 Iteration 7 RMS(Cart)= 0.00047895 RMS(Int)= 0.00681245 Iteration 8 RMS(Cart)= 0.00031568 RMS(Int)= 0.00694173 Iteration 9 RMS(Cart)= 0.00020806 RMS(Int)= 0.00702770 Iteration 10 RMS(Cart)= 0.00013713 RMS(Int)= 0.00708470 Iteration 11 RMS(Cart)= 0.00009038 RMS(Int)= 0.00712239 Iteration 12 RMS(Cart)= 0.00005957 RMS(Int)= 0.00714730 Iteration 13 RMS(Cart)= 0.00003926 RMS(Int)= 0.00716374 Iteration 14 RMS(Cart)= 0.00002588 RMS(Int)= 0.00717459 Iteration 15 RMS(Cart)= 0.00001706 RMS(Int)= 0.00718174 Iteration 16 RMS(Cart)= 0.00001124 RMS(Int)= 0.00718646 Iteration 17 RMS(Cart)= 0.00000741 RMS(Int)= 0.00718957 Iteration 18 RMS(Cart)= 0.00000488 RMS(Int)= 0.00719162 Iteration 19 RMS(Cart)= 0.00000322 RMS(Int)= 0.00719297 Iteration 20 RMS(Cart)= 0.00000212 RMS(Int)= 0.00719386 Iteration 21 RMS(Cart)= 0.00000140 RMS(Int)= 0.00719445 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569445 -0.227644 1.015889 2 6 0 0.617649 0.147708 0.125481 3 6 0 2.003466 -0.147808 0.723989 4 6 0 2.169249 0.227683 2.198606 5 1 0 3.193199 0.042838 2.532101 6 1 0 1.953851 1.287073 2.370121 7 1 0 1.505722 -0.353080 2.842110 8 1 0 -1.514285 -0.042099 0.499455 9 1 0 -0.547059 -1.287174 1.289786 10 1 0 -0.582337 0.352722 1.940356 11 1 0 2.200961 -1.223631 0.644583 12 1 0 2.762365 0.342652 0.106471 13 1 0 0.546864 -0.342772 -0.850343 14 1 0 0.540094 1.223531 -0.072770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530656 0.000000 3 C 2.590648 1.538191 0.000000 4 C 3.017712 2.590696 1.530677 0.000000 5 H 4.065655 3.526510 2.172803 1.092639 0.000000 6 H 3.239651 2.849912 2.184284 1.094587 1.763616 7 H 2.767153 2.901644 2.185480 1.091627 1.760805 8 H 1.092636 2.172792 3.526495 4.065503 5.128281 9 H 1.094589 2.184270 2.850169 3.240227 4.159544 10 H 1.091618 2.185353 2.901113 2.766505 3.834170 11 H 2.967324 2.157988 1.096680 2.126572 2.480162 12 H 3.500463 2.153641 1.094444 2.177621 2.481771 13 H 2.177665 1.094447 2.153654 3.500520 4.311926 14 H 2.126538 1.096683 2.157975 2.967324 3.901071 6 7 8 9 10 6 H 0.000000 7 H 1.764567 0.000000 8 H 4.158613 3.834734 0.000000 9 H 3.748123 2.737910 1.763621 0.000000 10 H 2.736779 2.381451 1.760854 1.764581 0.000000 11 H 3.056499 2.463806 3.901299 2.823462 3.451183 12 H 2.582584 3.089809 4.311868 3.874127 3.814481 13 H 3.873939 3.814935 2.482075 2.582386 3.089791 14 H 2.823202 3.451763 2.479866 3.056485 2.463906 11 12 13 14 11 H 0.000000 12 H 1.748709 0.000000 13 H 2.397238 2.508734 0.000000 14 H 3.043301 2.397199 1.748706 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4807600 5.0606812 4.0655329 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5826564003 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.23D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001384 0.003219 -0.003191 Rot= 1.000000 -0.000248 -0.000001 0.000568 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505789895 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392244 -0.005162622 -0.002452492 2 6 0.000339105 0.008041951 0.002950935 3 6 -0.002386748 -0.008042973 0.001766063 4 6 0.002064080 0.005160742 -0.001387890 5 1 0.000034536 0.000047520 -0.000039977 6 1 0.000105366 0.000097246 0.000449266 7 1 0.000097010 -0.000051715 -0.000467823 8 1 0.000002650 -0.000047024 -0.000049270 9 1 -0.000398543 -0.000094190 0.000233373 10 1 0.000272760 0.000053521 -0.000392227 11 1 -0.000137120 -0.000265019 -0.001945258 12 1 0.000443400 0.000661244 0.001713289 13 1 -0.001554891 -0.000662003 0.000853976 14 1 0.001510638 0.000263322 -0.001231964 ------------------------------------------------------------------- Cartesian Forces: Max 0.008042973 RMS 0.002332253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004898548 RMS 0.001206248 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00251 0.00283 0.01399 0.03382 0.03972 Eigenvalues --- 0.04061 0.04618 0.04625 0.04717 0.04829 Eigenvalues --- 0.07116 0.07317 0.10414 0.10596 0.12163 Eigenvalues --- 0.12310 0.14000 0.14515 0.15544 0.15978 Eigenvalues --- 0.21494 0.21886 0.27820 0.29106 0.30649 Eigenvalues --- 0.32390 0.33016 0.33219 0.33385 0.33467 Eigenvalues --- 0.33754 0.33870 0.34003 0.34351 0.34420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64237908D-04 EMin= 2.50976153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01472938 RMS(Int)= 0.00017878 Iteration 2 RMS(Cart)= 0.00019356 RMS(Int)= 0.00005332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005332 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89252 0.00014 0.00000 0.00001 0.00001 2.89254 R2 2.06478 0.00001 0.00000 0.00035 0.00035 2.06513 R3 2.06847 0.00014 0.00000 -0.00013 -0.00013 2.06835 R4 2.06286 -0.00031 0.00000 -0.00037 -0.00037 2.06249 R5 2.90676 0.00069 0.00000 0.00239 0.00239 2.90914 R6 2.06820 -0.00036 0.00000 -0.00046 -0.00046 2.06775 R7 2.07243 0.00037 0.00000 -0.00006 -0.00006 2.07237 R8 2.89256 0.00015 0.00000 -0.00005 -0.00005 2.89251 R9 2.07242 0.00038 0.00000 0.00017 0.00017 2.07260 R10 2.06820 -0.00036 0.00000 -0.00018 -0.00018 2.06802 R11 2.06479 0.00001 0.00000 -0.00009 -0.00009 2.06470 R12 2.06847 0.00014 0.00000 0.00009 0.00009 2.06856 R13 2.06288 -0.00031 0.00000 -0.00023 -0.00023 2.06265 A1 1.93270 -0.00008 0.00000 -0.00155 -0.00155 1.93114 A2 1.94665 0.00077 0.00000 0.00196 0.00196 1.94862 A3 1.95134 -0.00064 0.00000 -0.00027 -0.00027 1.95107 A4 1.87584 -0.00027 0.00000 -0.00080 -0.00080 1.87503 A5 1.87526 0.00023 0.00000 0.00004 0.00004 1.87530 A6 1.87859 -0.00002 0.00000 0.00059 0.00059 1.87918 A7 2.01005 0.00113 0.00000 0.00331 0.00321 2.01326 A8 1.93757 -0.00330 0.00000 -0.02266 -0.02262 1.91496 A9 1.86593 0.00263 0.00000 0.02023 0.02024 1.88617 A10 1.89557 0.00081 0.00000 0.00191 0.00183 1.89740 A11 1.89918 -0.00138 0.00000 -0.00177 -0.00192 1.89726 A12 1.84822 0.00006 0.00000 -0.00075 -0.00062 1.84760 A13 2.01009 0.00113 0.00000 0.00372 0.00362 2.01370 A14 1.89920 -0.00138 0.00000 -0.00147 -0.00162 1.89758 A15 1.89556 0.00081 0.00000 0.00188 0.00181 1.89736 A16 1.86596 0.00263 0.00000 0.02033 0.02032 1.88628 A17 1.93749 -0.00330 0.00000 -0.02270 -0.02266 1.91484 A18 1.84823 0.00006 0.00000 -0.00158 -0.00146 1.84677 A19 1.93268 -0.00008 0.00000 -0.00158 -0.00158 1.93111 A20 1.94665 0.00077 0.00000 0.00167 0.00167 1.94831 A21 1.95148 -0.00064 0.00000 -0.00031 -0.00031 1.95118 A22 1.87582 -0.00027 0.00000 -0.00019 -0.00019 1.87563 A23 1.87517 0.00023 0.00000 0.00091 0.00091 1.87608 A24 1.87856 -0.00002 0.00000 -0.00049 -0.00049 1.87807 D1 -3.08398 0.00046 0.00000 0.00949 0.00951 -3.07447 D2 -0.92098 -0.00030 0.00000 -0.00404 -0.00398 -0.92496 D3 1.08705 -0.00043 0.00000 -0.00515 -0.00523 1.08182 D4 -0.99579 0.00058 0.00000 0.00873 0.00875 -0.98704 D5 1.16721 -0.00017 0.00000 -0.00480 -0.00473 1.16248 D6 -3.10794 -0.00030 0.00000 -0.00591 -0.00599 -3.11392 D7 1.10863 0.00065 0.00000 0.01068 0.01069 1.11932 D8 -3.01156 -0.00010 0.00000 -0.00286 -0.00279 -3.01435 D9 -1.00352 -0.00024 0.00000 -0.00396 -0.00405 -1.00757 D10 -0.75399 -0.00490 0.00000 0.00000 0.00000 -0.75399 D11 1.34004 -0.00178 0.00000 0.02759 0.02758 1.36762 D12 -2.93886 -0.00200 0.00000 0.02594 0.02596 -2.91291 D13 -2.93896 -0.00200 0.00000 0.02617 0.02618 -2.91278 D14 -0.84493 0.00112 0.00000 0.05376 0.05376 -0.79117 D15 1.15935 0.00090 0.00000 0.05211 0.05214 1.21149 D16 1.33997 -0.00177 0.00000 0.02697 0.02696 1.36693 D17 -2.84919 0.00135 0.00000 0.05456 0.05454 -2.79465 D18 -0.84491 0.00112 0.00000 0.05292 0.05292 -0.79199 D19 -3.08321 0.00046 0.00000 0.00759 0.00761 -3.07560 D20 -0.99504 0.00058 0.00000 0.00739 0.00741 -0.98763 D21 1.10943 0.00065 0.00000 0.00771 0.00773 1.11715 D22 1.08775 -0.00043 0.00000 -0.00777 -0.00785 1.07990 D23 -3.10726 -0.00031 0.00000 -0.00797 -0.00805 -3.11531 D24 -1.00279 -0.00024 0.00000 -0.00765 -0.00774 -1.01053 D25 -0.92027 -0.00030 0.00000 -0.00570 -0.00564 -0.92591 D26 1.16790 -0.00017 0.00000 -0.00590 -0.00584 1.16207 D27 -3.01081 -0.00010 0.00000 -0.00558 -0.00552 -3.01633 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.045034 0.001800 NO RMS Displacement 0.014694 0.001200 NO Predicted change in Energy=-1.852144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574721 -0.224224 1.014987 2 6 0 0.615885 0.148824 0.128293 3 6 0 2.002520 -0.148682 0.727166 4 6 0 2.173856 0.223962 2.201845 5 1 0 3.200839 0.043220 2.528027 6 1 0 1.954229 1.281616 2.378910 7 1 0 1.516794 -0.362152 2.846922 8 1 0 -1.516695 -0.044683 0.490863 9 1 0 -0.552651 -1.281626 1.296752 10 1 0 -0.594774 0.363296 1.934565 11 1 0 2.209383 -1.220499 0.620752 12 1 0 2.761284 0.362518 0.126704 13 1 0 0.532796 -0.362283 -0.835631 14 1 0 0.551550 1.220712 -0.094320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530664 0.000000 3 C 2.594362 1.539453 0.000000 4 C 3.027240 2.594714 1.530652 0.000000 5 H 4.076232 3.528720 2.171611 1.092591 0.000000 6 H 3.243984 2.853009 2.185485 1.094632 1.763490 7 H 2.783783 2.909240 2.185146 1.091506 1.761257 8 H 1.092820 2.171819 3.528672 4.076739 5.139347 9 H 1.094522 2.185626 2.852523 3.243429 4.166527 10 H 1.091424 2.185019 2.909616 2.784989 3.855038 11 H 2.983156 2.157962 1.096772 2.141865 2.493526 12 H 3.501748 2.156016 1.094351 2.161129 2.462014 13 H 2.161120 1.094205 2.155934 3.501860 4.312434 14 H 2.141702 1.096649 2.157636 2.982912 3.909210 6 7 8 9 10 6 H 0.000000 7 H 1.764187 0.000000 8 H 4.167866 3.854070 0.000000 9 H 3.745094 2.744279 1.763197 0.000000 10 H 2.745573 2.411927 1.760869 1.764752 0.000000 11 H 3.068681 2.484406 3.909357 2.844213 3.478190 12 H 2.562911 3.077903 4.312717 3.879999 3.812018 13 H 3.880226 3.811752 2.461883 2.563288 3.077640 14 H 2.843956 3.476788 2.494254 3.068557 2.483061 11 12 13 14 11 H 0.000000 12 H 1.747747 0.000000 13 H 2.380868 2.533295 0.000000 14 H 3.036322 2.380814 1.748076 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5127107 5.0339985 4.0507479 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4789288929 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.29D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000997 0.002910 0.002374 Rot= 1.000000 -0.000246 -0.000015 0.000496 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505977057 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236834 -0.002962895 -0.001514424 2 6 0.000501210 0.005560793 0.001661451 3 6 -0.001367632 -0.005633791 0.000632179 4 6 0.000956393 0.003082485 -0.000899356 5 1 0.000002947 -0.000003830 0.000058318 6 1 0.000056912 -0.000026909 -0.000003026 7 1 0.000026732 -0.000042632 -0.000010508 8 1 0.000074995 -0.000005167 0.000057963 9 1 0.000010270 -0.000003066 0.000035190 10 1 0.000045700 -0.000013899 0.000058756 11 1 -0.000014967 0.000064153 -0.000038043 12 1 -0.000029754 0.000029175 0.000069141 13 1 -0.000035409 -0.000025365 -0.000012381 14 1 0.000009436 -0.000019052 -0.000095261 ------------------------------------------------------------------- Cartesian Forces: Max 0.005633791 RMS 0.001466672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002916877 RMS 0.000625071 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 89 out of 101 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= -1.87D-04 DEPred=-1.85D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.3113D-01 3.9113D-01 Trust test= 1.01D+00 RLast= 1.30D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00283 0.01385 0.03388 0.03971 Eigenvalues --- 0.04058 0.04617 0.04628 0.04719 0.04823 Eigenvalues --- 0.07116 0.07328 0.10421 0.10590 0.12161 Eigenvalues --- 0.12315 0.14003 0.14566 0.15458 0.15984 Eigenvalues --- 0.21490 0.21949 0.27824 0.29104 0.30585 Eigenvalues --- 0.32402 0.33018 0.33217 0.33384 0.33468 Eigenvalues --- 0.33765 0.33868 0.34024 0.34345 0.34426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.63706403D-07 EMin= 2.51061002D-03 Quartic linear search produced a step of 0.03100. Iteration 1 RMS(Cart)= 0.00132770 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 0.00002 0.00000 0.00000 0.00000 2.89254 R2 2.06513 -0.00009 0.00001 -0.00031 -0.00029 2.06484 R3 2.06835 0.00001 -0.00000 0.00003 0.00003 2.06837 R4 2.06249 0.00004 -0.00001 0.00015 0.00014 2.06263 R5 2.90914 0.00008 0.00007 0.00029 0.00036 2.90951 R6 2.06775 0.00003 -0.00001 0.00014 0.00013 2.06787 R7 2.07237 0.00000 -0.00000 -0.00003 -0.00003 2.07234 R8 2.89251 0.00003 -0.00000 0.00006 0.00006 2.89258 R9 2.07260 -0.00006 0.00001 -0.00026 -0.00025 2.07235 R10 2.06802 -0.00004 -0.00001 -0.00011 -0.00011 2.06791 R11 2.06470 0.00002 -0.00000 0.00008 0.00008 2.06477 R12 2.06856 -0.00004 0.00000 -0.00014 -0.00014 2.06841 R13 2.06265 0.00000 -0.00001 0.00003 0.00002 2.06267 A1 1.93114 0.00003 -0.00005 0.00032 0.00028 1.93142 A2 1.94862 0.00001 0.00006 -0.00018 -0.00012 1.94850 A3 1.95107 -0.00003 -0.00001 -0.00015 -0.00015 1.95092 A4 1.87503 0.00000 -0.00002 0.00030 0.00027 1.87531 A5 1.87530 0.00002 0.00000 0.00025 0.00025 1.87554 A6 1.87918 -0.00002 0.00002 -0.00053 -0.00051 1.87867 A7 2.01326 0.00003 0.00010 0.00024 0.00034 2.01360 A8 1.91496 -0.00117 -0.00070 -0.00007 -0.00077 1.91419 A9 1.88617 0.00116 0.00063 0.00013 0.00076 1.88693 A10 1.89740 0.00005 0.00006 -0.00026 -0.00021 1.89719 A11 1.89726 -0.00004 -0.00006 0.00038 0.00031 1.89758 A12 1.84760 -0.00003 -0.00002 -0.00048 -0.00049 1.84710 A13 2.01370 0.00000 0.00011 -0.00017 -0.00006 2.01364 A14 1.89758 -0.00005 -0.00005 0.00020 0.00015 1.89773 A15 1.89736 0.00007 0.00006 -0.00030 -0.00025 1.89711 A16 1.88628 0.00117 0.00063 0.00004 0.00067 1.88695 A17 1.91484 -0.00117 -0.00070 -0.00002 -0.00072 1.91411 A18 1.84677 -0.00000 -0.00005 0.00030 0.00026 1.84703 A19 1.93111 0.00007 -0.00005 0.00037 0.00032 1.93142 A20 1.94831 0.00002 0.00005 0.00004 0.00009 1.94841 A21 1.95118 -0.00004 -0.00001 -0.00010 -0.00011 1.95107 A22 1.87563 -0.00004 -0.00001 -0.00022 -0.00023 1.87541 A23 1.87608 -0.00004 0.00003 -0.00054 -0.00051 1.87557 A24 1.87807 0.00003 -0.00002 0.00042 0.00041 1.87847 D1 -3.07447 0.00055 0.00029 -0.00301 -0.00271 -3.07718 D2 -0.92496 -0.00029 -0.00012 -0.00323 -0.00335 -0.92831 D3 1.08182 -0.00030 -0.00016 -0.00376 -0.00393 1.07790 D4 -0.98704 0.00058 0.00027 -0.00253 -0.00226 -0.98930 D5 1.16248 -0.00026 -0.00015 -0.00276 -0.00290 1.15958 D6 -3.11392 -0.00027 -0.00019 -0.00329 -0.00348 -3.11740 D7 1.11932 0.00053 0.00033 -0.00344 -0.00311 1.11621 D8 -3.01435 -0.00030 -0.00009 -0.00367 -0.00375 -3.01810 D9 -1.00757 -0.00032 -0.00013 -0.00420 -0.00432 -1.01189 D10 -0.75399 -0.00292 0.00000 0.00000 0.00000 -0.75398 D11 1.36762 -0.00143 0.00085 0.00009 0.00094 1.36856 D12 -2.91291 -0.00142 0.00080 0.00039 0.00120 -2.91171 D13 -2.91278 -0.00144 0.00081 0.00013 0.00094 -2.91184 D14 -0.79117 0.00005 0.00167 0.00022 0.00188 -0.78929 D15 1.21149 0.00006 0.00162 0.00052 0.00214 1.21362 D16 1.36693 -0.00141 0.00084 0.00063 0.00147 1.36839 D17 -2.79465 0.00008 0.00169 0.00072 0.00241 -2.79224 D18 -0.79199 0.00008 0.00164 0.00102 0.00266 -0.78933 D19 -3.07560 0.00054 0.00024 -0.00156 -0.00133 -3.07693 D20 -0.98763 0.00055 0.00023 -0.00157 -0.00134 -0.98897 D21 1.11715 0.00057 0.00024 -0.00107 -0.00083 1.11633 D22 1.07990 -0.00028 -0.00024 -0.00174 -0.00199 1.07791 D23 -3.11531 -0.00028 -0.00025 -0.00175 -0.00200 -3.11732 D24 -1.01053 -0.00025 -0.00024 -0.00125 -0.00149 -1.01202 D25 -0.92591 -0.00030 -0.00017 -0.00211 -0.00228 -0.92819 D26 1.16207 -0.00030 -0.00018 -0.00212 -0.00229 1.15977 D27 -3.01633 -0.00028 -0.00017 -0.00161 -0.00178 -3.01812 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004109 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-5.377653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575050 -0.224375 1.014823 2 6 0 0.615772 0.148556 0.128370 3 6 0 2.002663 -0.148633 0.727301 4 6 0 2.173924 0.224341 2.201940 5 1 0 3.200560 0.042702 2.528851 6 1 0 1.955433 1.282211 2.378656 7 1 0 1.516327 -0.361254 2.846962 8 1 0 -1.516976 -0.042509 0.491740 9 1 0 -0.554133 -1.282276 1.294855 10 1 0 -0.593474 0.361244 1.935736 11 1 0 2.210245 -1.220115 0.620278 12 1 0 2.760969 0.363668 0.127306 13 1 0 0.532571 -0.363635 -0.835044 14 1 0 0.551464 1.220075 -0.095939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530664 0.000000 3 C 2.594805 1.539645 0.000000 4 C 3.027780 2.594855 1.530686 0.000000 5 H 4.076621 3.529113 2.171899 1.092631 0.000000 6 H 3.245488 2.853708 2.185525 1.094558 1.763315 7 H 2.783761 2.908891 2.185107 1.091517 1.760970 8 H 1.092664 2.171902 3.529109 4.076608 5.139282 9 H 1.094536 2.185553 2.853851 3.245765 4.168456 10 H 1.091499 2.184968 2.908646 2.783541 3.853303 11 H 2.984130 2.158142 1.096639 2.142294 2.493608 12 H 3.501786 2.155956 1.094292 2.160588 2.462453 13 H 2.160608 1.094271 2.155996 3.501860 4.312663 14 H 2.142257 1.096633 2.158024 2.983976 3.910682 6 7 8 9 10 6 H 0.000000 7 H 1.764399 0.000000 8 H 4.168088 3.853517 0.000000 9 H 3.748218 2.746656 1.763258 0.000000 10 H 2.746141 2.409065 1.760964 1.764492 0.000000 11 H 3.068950 2.485414 3.910940 2.846173 3.477351 12 H 2.561481 3.077528 4.312610 3.881005 3.810868 13 H 3.880878 3.811161 2.462544 2.561503 3.077443 14 H 2.845806 3.477389 2.493577 3.068943 2.485192 11 12 13 14 11 H 0.000000 12 H 1.747767 0.000000 13 H 2.380359 2.533939 0.000000 14 H 3.036289 2.380165 1.747791 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5135163 5.0325340 4.0498192 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4722941125 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 5.30D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000019 -0.000238 -0.000004 Rot= 1.000000 0.000036 0.000011 -0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505977614 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076517 -0.002907384 -0.001325897 2 6 0.000504656 0.005410144 0.001516992 3 6 -0.001432340 -0.005415340 0.000651985 4 6 0.000980452 0.002931163 -0.000856406 5 1 0.000005610 0.000000783 0.000003751 6 1 0.000007783 -0.000002286 -0.000000212 7 1 0.000005852 -0.000007104 -0.000000896 8 1 0.000009095 0.000000499 0.000006367 9 1 0.000005052 -0.000003934 0.000006927 10 1 0.000003167 -0.000001838 0.000006836 11 1 -0.000007125 0.000006379 -0.000000835 12 1 -0.000002130 -0.000002719 0.000002496 13 1 0.000001040 -0.000002307 -0.000006696 14 1 -0.000004596 -0.000006057 -0.000004414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005415340 RMS 0.001415325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002850493 RMS 0.000610151 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 89 out of 101 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= -5.57D-07 DEPred=-5.38D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.27D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00248 0.00291 0.01381 0.03388 0.03950 Eigenvalues --- 0.04052 0.04597 0.04628 0.04695 0.04736 Eigenvalues --- 0.07117 0.07321 0.10417 0.10621 0.12151 Eigenvalues --- 0.12314 0.13992 0.14557 0.15425 0.15972 Eigenvalues --- 0.21489 0.21943 0.27818 0.29086 0.30537 Eigenvalues --- 0.32376 0.32995 0.33186 0.33373 0.33466 Eigenvalues --- 0.33722 0.33813 0.33993 0.34321 0.34384 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.77051573D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00028 -0.00028 Iteration 1 RMS(Cart)= 0.00009690 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 -0.00000 0.00000 -0.00001 -0.00001 2.89252 R2 2.06484 -0.00001 -0.00000 -0.00003 -0.00003 2.06480 R3 2.06837 0.00001 0.00000 0.00002 0.00002 2.06839 R4 2.06263 0.00000 0.00000 0.00001 0.00001 2.06265 R5 2.90951 0.00000 0.00000 0.00002 0.00002 2.90953 R6 2.06787 0.00001 0.00000 0.00002 0.00002 2.06790 R7 2.07234 -0.00000 -0.00000 -0.00002 -0.00002 2.07232 R8 2.89258 0.00000 0.00000 0.00001 0.00001 2.89259 R9 2.07235 -0.00001 -0.00000 -0.00003 -0.00003 2.07232 R10 2.06791 -0.00000 -0.00000 -0.00001 -0.00001 2.06790 R11 2.06477 0.00001 0.00000 0.00002 0.00002 2.06479 R12 2.06841 -0.00000 -0.00000 -0.00001 -0.00001 2.06840 R13 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 A1 1.93142 0.00000 0.00000 0.00003 0.00003 1.93145 A2 1.94850 -0.00000 -0.00000 -0.00003 -0.00003 1.94847 A3 1.95092 0.00000 -0.00000 -0.00001 -0.00001 1.95091 A4 1.87531 0.00000 0.00000 0.00005 0.00005 1.87536 A5 1.87554 0.00000 0.00000 0.00003 0.00003 1.87557 A6 1.87867 -0.00000 -0.00000 -0.00006 -0.00006 1.87860 A7 2.01360 0.00001 0.00000 0.00000 0.00000 2.01360 A8 1.91419 -0.00112 -0.00000 0.00001 0.00001 1.91420 A9 1.88693 0.00112 0.00000 0.00002 0.00002 1.88695 A10 1.89719 0.00004 -0.00000 -0.00004 -0.00004 1.89715 A11 1.89758 -0.00003 0.00000 0.00006 0.00006 1.89764 A12 1.84710 -0.00001 -0.00000 -0.00005 -0.00005 1.84706 A13 2.01364 0.00001 -0.00000 -0.00000 -0.00000 2.01364 A14 1.89773 -0.00004 0.00000 -0.00004 -0.00004 1.89769 A15 1.89711 0.00004 -0.00000 0.00002 0.00002 1.89713 A16 1.88695 0.00112 0.00000 0.00001 0.00001 1.88696 A17 1.91411 -0.00112 -0.00000 -0.00000 -0.00000 1.91411 A18 1.84703 -0.00001 0.00000 0.00003 0.00003 1.84706 A19 1.93142 0.00000 0.00000 0.00001 0.00001 1.93143 A20 1.94841 0.00000 0.00000 0.00004 0.00004 1.94845 A21 1.95107 -0.00000 -0.00000 -0.00003 -0.00003 1.95104 A22 1.87541 -0.00001 -0.00000 -0.00004 -0.00004 1.87536 A23 1.87557 -0.00000 -0.00000 -0.00005 -0.00005 1.87552 A24 1.87847 0.00000 0.00000 0.00007 0.00007 1.87854 D1 -3.07718 0.00055 -0.00000 -0.00005 -0.00005 -3.07723 D2 -0.92831 -0.00028 -0.00000 -0.00010 -0.00010 -0.92841 D3 1.07790 -0.00027 -0.00000 -0.00014 -0.00014 1.07776 D4 -0.98930 0.00056 -0.00000 0.00001 0.00001 -0.98928 D5 1.15958 -0.00028 -0.00000 -0.00004 -0.00004 1.15954 D6 -3.11740 -0.00027 -0.00000 -0.00008 -0.00008 -3.11748 D7 1.11621 0.00055 -0.00000 -0.00010 -0.00010 1.11611 D8 -3.01810 -0.00028 -0.00000 -0.00015 -0.00015 -3.01825 D9 -1.01189 -0.00027 -0.00000 -0.00019 -0.00019 -1.01208 D10 -0.75398 -0.00285 0.00000 0.00000 -0.00000 -0.75399 D11 1.36856 -0.00141 0.00000 -0.00002 -0.00002 1.36854 D12 -2.91171 -0.00141 0.00000 -0.00001 -0.00001 -2.91171 D13 -2.91184 -0.00141 0.00000 0.00002 0.00002 -2.91181 D14 -0.78929 0.00003 0.00000 0.00000 0.00000 -0.78929 D15 1.21362 0.00003 0.00000 0.00002 0.00002 1.21364 D16 1.36839 -0.00141 0.00000 0.00007 0.00007 1.36846 D17 -2.79224 0.00004 0.00000 0.00004 0.00004 -2.79220 D18 -0.78933 0.00003 0.00000 0.00006 0.00006 -0.78927 D19 -3.07693 0.00055 -0.00000 0.00020 0.00020 -3.07673 D20 -0.98897 0.00055 -0.00000 0.00018 0.00018 -0.98879 D21 1.11633 0.00055 -0.00000 0.00028 0.00028 1.11660 D22 1.07791 -0.00027 -0.00000 0.00025 0.00025 1.07816 D23 -3.11732 -0.00027 -0.00000 0.00023 0.00023 -3.11709 D24 -1.01202 -0.00026 -0.00000 0.00033 0.00033 -1.01169 D25 -0.92819 -0.00028 -0.00000 0.00022 0.00021 -0.92797 D26 1.15977 -0.00028 -0.00000 0.00020 0.00020 1.15997 D27 -3.01812 -0.00028 -0.00000 0.00029 0.00029 -3.01782 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-7.308921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5307 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0946 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.6622 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.6407 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7793 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4471 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4608 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6398 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.371 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6749 -DE/DX = -0.0011 ! ! A9 A(1,2,14) 108.1132 -DE/DX = 0.0011 ! ! A10 A(3,2,13) 108.7009 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7232 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.8312 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3733 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.732 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.6967 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.1143 -DE/DX = 0.0011 ! ! A17 A(4,3,12) 109.6706 -DE/DX = -0.0011 ! ! A18 A(11,3,12) 105.8273 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.6624 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.6356 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7879 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4529 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4623 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6286 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.3097 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) -53.1883 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 61.759 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -56.6825 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) 66.4389 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) -178.6138 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 63.9542 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -172.9244 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -57.9771 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -43.2001 -DE/DX = -0.0029 ! ! D11 D(1,2,3,11) 78.4129 -DE/DX = -0.0014 ! ! D12 D(1,2,3,12) -166.8285 -DE/DX = -0.0014 ! ! D13 D(13,2,3,4) -166.836 -DE/DX = -0.0014 ! ! D14 D(13,2,3,11) -45.223 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 69.5356 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 78.4032 -DE/DX = -0.0014 ! ! D17 D(14,2,3,11) -159.9838 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -45.2252 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.2953 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -56.664 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 63.9608 -DE/DX = 0.0006 ! ! D22 D(11,3,4,5) 61.7596 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) -178.6091 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -57.9843 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -53.1814 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 66.45 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -172.9253 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00879401 RMS(Int)= 0.00637602 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00637594 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637594 Iteration 1 RMS(Cart)= 0.00579539 RMS(Int)= 0.00420190 Iteration 2 RMS(Cart)= 0.00382017 RMS(Int)= 0.00464956 Iteration 3 RMS(Cart)= 0.00251805 RMS(Int)= 0.00534499 Iteration 4 RMS(Cart)= 0.00165974 RMS(Int)= 0.00591909 Iteration 5 RMS(Cart)= 0.00109399 RMS(Int)= 0.00633382 Iteration 6 RMS(Cart)= 0.00072109 RMS(Int)= 0.00661987 Iteration 7 RMS(Cart)= 0.00047529 RMS(Int)= 0.00681320 Iteration 8 RMS(Cart)= 0.00031328 RMS(Int)= 0.00694252 Iteration 9 RMS(Cart)= 0.00020650 RMS(Int)= 0.00702854 Iteration 10 RMS(Cart)= 0.00013611 RMS(Int)= 0.00708556 Iteration 11 RMS(Cart)= 0.00008972 RMS(Int)= 0.00712329 Iteration 12 RMS(Cart)= 0.00005913 RMS(Int)= 0.00714821 Iteration 13 RMS(Cart)= 0.00003898 RMS(Int)= 0.00716466 Iteration 14 RMS(Cart)= 0.00002569 RMS(Int)= 0.00717552 Iteration 15 RMS(Cart)= 0.00001693 RMS(Int)= 0.00718268 Iteration 16 RMS(Cart)= 0.00001116 RMS(Int)= 0.00718740 Iteration 17 RMS(Cart)= 0.00000736 RMS(Int)= 0.00719051 Iteration 18 RMS(Cart)= 0.00000485 RMS(Int)= 0.00719257 Iteration 19 RMS(Cart)= 0.00000320 RMS(Int)= 0.00719392 Iteration 20 RMS(Cart)= 0.00000211 RMS(Int)= 0.00719481 Iteration 21 RMS(Cart)= 0.00000139 RMS(Int)= 0.00719540 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.00719579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566143 -0.210214 1.024039 2 6 0 0.617779 0.135584 0.117525 3 6 0 2.009166 -0.135664 0.718415 4 6 0 2.161070 0.210229 2.201792 5 1 0 3.187657 0.038953 2.534451 6 1 0 1.923472 1.260595 2.397722 7 1 0 1.507624 -0.399113 2.828854 8 1 0 -1.512193 -0.038481 0.505018 9 1 0 -0.546161 -1.260674 1.331015 10 1 0 -0.574149 0.398912 1.929781 11 1 0 2.233976 -1.204439 0.619428 12 1 0 2.758631 0.384555 0.114140 13 1 0 0.543807 -0.384611 -0.842369 14 1 0 0.535758 1.204369 -0.113975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530691 0.000000 3 C 2.594452 1.539676 0.000000 4 C 3.000260 2.594511 1.530727 0.000000 5 H 4.053941 3.529184 2.171939 1.092647 0.000000 6 H 3.201323 2.858283 2.185625 1.094582 1.763312 7 H 2.755639 2.903279 2.185155 1.091556 1.760989 8 H 1.092651 2.171919 3.529158 4.053857 5.119881 9 H 1.094577 2.185601 2.858430 3.201704 4.132637 10 H 1.091543 2.185018 2.902877 2.755179 3.827058 11 H 2.998809 2.158625 1.096639 2.123789 2.474438 12 H 3.497969 2.155283 1.094292 2.178477 2.482219 13 H 2.178505 1.094291 2.155295 3.498041 4.309555 14 H 2.123748 1.096640 2.158586 2.998788 3.924910 6 7 8 9 10 6 H 0.000000 7 H 1.764493 0.000000 8 H 4.132036 3.827475 0.000000 9 H 3.686971 2.683998 1.763305 0.000000 10 H 2.683203 2.403946 1.761019 1.764520 0.000000 11 H 3.055346 2.461239 3.925090 2.870310 3.489029 12 H 2.584508 3.090117 4.309488 3.887058 3.795284 13 H 3.886949 3.795660 2.482418 2.584399 3.090073 14 H 2.870110 3.489401 2.474254 3.055320 2.461217 11 12 13 14 11 H 0.000000 12 H 1.747994 0.000000 13 H 2.380260 2.532187 0.000000 14 H 3.037134 2.380188 1.747993 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3927749 5.1005348 4.0640299 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5962119165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.76D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001280 0.003329 -0.002972 Rot= 1.000000 -0.000252 0.000002 0.000589 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505229418 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429265 -0.005656056 -0.002441009 2 6 0.000360735 0.008924033 0.002921523 3 6 -0.002373048 -0.008923250 0.001724516 4 6 0.002071002 0.005658231 -0.001350945 5 1 0.000034274 0.000043540 -0.000034172 6 1 0.000123332 0.000073145 0.000451596 7 1 0.000083354 -0.000037541 -0.000464585 8 1 0.000002392 -0.000042794 -0.000044069 9 1 -0.000408495 -0.000072033 0.000227177 10 1 0.000275220 0.000035913 -0.000376877 11 1 -0.000114730 -0.000218122 -0.001962920 12 1 0.000426976 0.000634039 0.001734057 13 1 -0.001557939 -0.000635670 0.000878095 14 1 0.001506190 0.000216565 -0.001262387 ------------------------------------------------------------------- Cartesian Forces: Max 0.008924033 RMS 0.002529412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005271456 RMS 0.001279714 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00291 0.01382 0.03380 0.03951 Eigenvalues --- 0.04052 0.04597 0.04628 0.04696 0.04737 Eigenvalues --- 0.07117 0.07314 0.10410 0.10619 0.12152 Eigenvalues --- 0.12313 0.13975 0.14558 0.15429 0.15964 Eigenvalues --- 0.21495 0.21918 0.27810 0.29088 0.30538 Eigenvalues --- 0.32374 0.32996 0.33186 0.33374 0.33464 Eigenvalues --- 0.33721 0.33809 0.33994 0.34319 0.34383 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71427642D-04 EMin= 2.48434995D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01469139 RMS(Int)= 0.00018388 Iteration 2 RMS(Cart)= 0.00019829 RMS(Int)= 0.00005528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005528 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89259 0.00017 0.00000 -0.00009 -0.00009 2.89250 R2 2.06481 0.00001 0.00000 -0.00027 -0.00027 2.06454 R3 2.06845 0.00013 0.00000 0.00007 0.00007 2.06852 R4 2.06272 -0.00030 0.00000 -0.00008 -0.00008 2.06264 R5 2.90957 0.00075 0.00000 0.00302 0.00302 2.91258 R6 2.06791 -0.00036 0.00000 -0.00009 -0.00009 2.06782 R7 2.07235 0.00036 0.00000 -0.00025 -0.00025 2.07210 R8 2.89266 0.00017 0.00000 0.00022 0.00022 2.89287 R9 2.07235 0.00037 0.00000 -0.00031 -0.00031 2.07204 R10 2.06791 -0.00036 0.00000 -0.00044 -0.00044 2.06747 R11 2.06480 0.00001 0.00000 0.00020 0.00020 2.06501 R12 2.06846 0.00012 0.00000 -0.00022 -0.00022 2.06824 R13 2.06274 -0.00029 0.00000 -0.00015 -0.00015 2.06259 A1 1.93142 -0.00008 0.00000 -0.00118 -0.00118 1.93025 A2 1.94849 0.00078 0.00000 0.00163 0.00163 1.95011 A3 1.95091 -0.00064 0.00000 -0.00046 -0.00046 1.95045 A4 1.87534 -0.00027 0.00000 -0.00006 -0.00006 1.87528 A5 1.87559 0.00022 0.00000 0.00059 0.00059 1.87618 A6 1.87860 -0.00002 0.00000 -0.00052 -0.00052 1.87809 A7 2.01311 0.00117 0.00000 0.00389 0.00378 2.01690 A8 1.93887 -0.00346 0.00000 -0.02293 -0.02288 1.91598 A9 1.86225 0.00277 0.00000 0.02053 0.02052 1.88277 A10 1.89619 0.00082 0.00000 0.00150 0.00142 1.89761 A11 1.89829 -0.00139 0.00000 -0.00093 -0.00110 1.89720 A12 1.84738 0.00006 0.00000 -0.00182 -0.00169 1.84569 A13 2.01315 0.00117 0.00000 0.00392 0.00383 2.01698 A14 1.89835 -0.00140 0.00000 -0.00207 -0.00222 1.89612 A15 1.89617 0.00082 0.00000 0.00219 0.00212 1.89829 A16 1.86226 0.00277 0.00000 0.02044 0.02045 1.88271 A17 1.93878 -0.00346 0.00000 -0.02299 -0.02294 1.91584 A18 1.84738 0.00006 0.00000 -0.00128 -0.00115 1.84623 A19 1.93141 -0.00007 0.00000 -0.00131 -0.00131 1.93010 A20 1.94847 0.00078 0.00000 0.00234 0.00234 1.95081 A21 1.95104 -0.00065 0.00000 -0.00073 -0.00073 1.95031 A22 1.87535 -0.00027 0.00000 -0.00091 -0.00091 1.87444 A23 1.87553 0.00023 0.00000 -0.00006 -0.00006 1.87547 A24 1.87854 -0.00002 0.00000 0.00063 0.00063 1.87917 D1 -3.08937 0.00052 0.00000 0.00513 0.00515 -3.08422 D2 -0.92207 -0.00034 0.00000 -0.00890 -0.00884 -0.93090 D3 1.08355 -0.00047 0.00000 -0.01117 -0.01125 1.07230 D4 -1.00144 0.00064 0.00000 0.00533 0.00535 -0.99609 D5 1.16587 -0.00021 0.00000 -0.00870 -0.00863 1.15723 D6 -3.11170 -0.00035 0.00000 -0.01096 -0.01105 -3.12275 D7 1.10397 0.00071 0.00000 0.00548 0.00550 1.10947 D8 -3.01191 -0.00015 0.00000 -0.00855 -0.00848 -3.02039 D9 -1.00629 -0.00028 0.00000 -0.01081 -0.01090 -1.01719 D10 -0.69115 -0.00527 0.00000 0.00000 0.00000 -0.69115 D11 1.39950 -0.00195 0.00000 0.02744 0.02742 1.42692 D12 -2.88054 -0.00219 0.00000 0.02600 0.02601 -2.85453 D13 -2.88064 -0.00219 0.00000 0.02651 0.02653 -2.85411 D14 -0.78999 0.00113 0.00000 0.05395 0.05395 -0.73604 D15 1.21316 0.00089 0.00000 0.05251 0.05254 1.26570 D16 1.39942 -0.00195 0.00000 0.02836 0.02835 1.42777 D17 -2.79311 0.00137 0.00000 0.05580 0.05577 -2.73734 D18 -0.78997 0.00113 0.00000 0.05436 0.05436 -0.73561 D19 -3.08887 0.00052 0.00000 0.00625 0.00627 -3.08260 D20 -1.00095 0.00064 0.00000 0.00576 0.00578 -0.99517 D21 1.10446 0.00071 0.00000 0.00770 0.00772 1.11218 D22 1.08395 -0.00047 0.00000 -0.00856 -0.00865 1.07530 D23 -3.11131 -0.00035 0.00000 -0.00905 -0.00914 -3.12045 D24 -1.00590 -0.00028 0.00000 -0.00711 -0.00720 -1.01310 D25 -0.92163 -0.00034 0.00000 -0.00686 -0.00680 -0.92843 D26 1.16629 -0.00022 0.00000 -0.00735 -0.00729 1.15900 D27 -3.01148 -0.00015 0.00000 -0.00542 -0.00535 -3.01684 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.044378 0.001800 NO RMS Displacement 0.014654 0.001200 NO Predicted change in Energy=-1.889766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572083 -0.206973 1.022459 2 6 0 0.615771 0.136430 0.120264 3 6 0 2.008363 -0.136284 0.721790 4 6 0 2.166021 0.207357 2.205211 5 1 0 3.195420 0.039501 2.531208 6 1 0 1.925782 1.255929 2.406793 7 1 0 1.519176 -0.407430 2.833664 8 1 0 -1.515050 -0.037690 0.497359 9 1 0 -0.554020 -1.255976 1.334617 10 1 0 -0.584680 0.406033 1.925476 11 1 0 2.242163 -1.200148 0.596151 12 1 0 2.757122 0.404217 0.135117 13 1 0 0.530061 -0.404916 -0.826817 14 1 0 0.546250 1.199950 -0.137459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530646 0.000000 3 C 2.598865 1.541272 0.000000 4 C 3.011276 2.599097 1.530843 0.000000 5 H 4.065851 3.532228 2.171174 1.092754 0.000000 6 H 3.208705 2.863149 2.187307 1.094465 1.762713 7 H 2.773807 2.911093 2.184681 1.091478 1.760971 8 H 1.092508 2.170925 3.531930 4.065352 5.131376 9 H 1.094613 2.186746 2.862704 3.209034 4.143475 10 H 1.091501 2.184619 2.909784 2.772017 3.845831 11 H 3.014650 2.158254 1.096474 2.139145 2.487946 12 H 3.499219 2.158081 1.094060 2.161814 2.463001 13 H 2.161880 1.094241 2.157713 3.499204 4.310217 14 H 2.139044 1.096508 2.159075 3.016123 3.935292 6 7 8 9 10 6 H 0.000000 7 H 1.764740 0.000000 8 H 4.142308 3.847279 0.000000 9 H 3.688990 2.695424 1.763179 0.000000 10 H 2.693772 2.431612 1.761249 1.764180 0.000000 11 H 3.067709 2.481446 3.934172 2.892591 3.512544 12 H 2.564576 3.077894 4.310215 3.893418 3.791178 13 H 3.893928 3.791763 2.463894 2.563461 3.078214 14 H 2.894730 3.515370 2.486705 3.067438 2.482943 11 12 13 14 11 H 0.000000 12 H 1.746918 0.000000 13 H 2.364005 2.557306 0.000000 14 H 3.028990 2.365469 1.746732 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4267147 5.0698012 4.0471912 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4771605211 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.83D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000994 0.002656 0.002150 Rot= 1.000000 -0.000187 0.000015 0.000445 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505420236 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056520 -0.003467679 -0.001228692 2 6 0.000545178 0.006272468 0.001451307 3 6 -0.001583916 -0.006254779 0.000758283 4 6 0.001159111 0.003283494 -0.000881468 5 1 -0.000039892 -0.000012620 -0.000033316 6 1 -0.000046141 0.000007949 -0.000014180 7 1 -0.000032845 0.000064536 0.000006564 8 1 -0.000078366 0.000002125 -0.000022892 9 1 -0.000044033 0.000045567 -0.000047107 10 1 -0.000012581 0.000013615 -0.000040253 11 1 0.000075442 -0.000041152 -0.000042879 12 1 0.000000915 0.000060936 0.000016125 13 1 -0.000058459 -0.000019483 0.000097589 14 1 0.000059066 0.000045024 -0.000019080 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272468 RMS 0.001621660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249866 RMS 0.000696360 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 90 out of 101 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= -1.91D-04 DEPred=-1.89D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 9.3113D-01 4.0001D-01 Trust test= 1.01D+00 RLast= 1.33D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00291 0.01362 0.03385 0.03949 Eigenvalues --- 0.04057 0.04601 0.04630 0.04686 0.04742 Eigenvalues --- 0.07112 0.07328 0.10419 0.10575 0.12151 Eigenvalues --- 0.12316 0.13998 0.14570 0.15454 0.15972 Eigenvalues --- 0.21497 0.21983 0.27820 0.29087 0.30559 Eigenvalues --- 0.32357 0.32994 0.33192 0.33375 0.33463 Eigenvalues --- 0.33714 0.33817 0.33990 0.34330 0.34379 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.96890924D-07 EMin= 2.48551007D-03 Quartic linear search produced a step of 0.03117. Iteration 1 RMS(Cart)= 0.00112160 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89250 0.00003 -0.00000 0.00014 0.00014 2.89264 R2 2.06454 0.00008 -0.00001 0.00027 0.00026 2.06480 R3 2.06852 -0.00006 0.00000 -0.00020 -0.00019 2.06832 R4 2.06264 -0.00003 -0.00000 -0.00009 -0.00009 2.06255 R5 2.91258 0.00001 0.00009 0.00003 0.00012 2.91271 R6 2.06782 -0.00007 -0.00000 -0.00021 -0.00021 2.06760 R7 2.07210 0.00004 -0.00001 0.00008 0.00007 2.07217 R8 2.89287 -0.00003 0.00001 -0.00008 -0.00007 2.89280 R9 2.07204 0.00006 -0.00001 0.00014 0.00013 2.07217 R10 2.06747 0.00002 -0.00001 0.00011 0.00010 2.06757 R11 2.06501 -0.00005 0.00001 -0.00016 -0.00015 2.06486 R12 2.06824 0.00002 -0.00001 0.00006 0.00005 2.06829 R13 2.06259 -0.00001 -0.00000 -0.00003 -0.00003 2.06256 A1 1.93025 0.00001 -0.00004 -0.00006 -0.00010 1.93015 A2 1.95011 0.00003 0.00005 0.00001 0.00006 1.95017 A3 1.95045 -0.00001 -0.00001 0.00023 0.00022 1.95066 A4 1.87528 -0.00004 -0.00000 -0.00037 -0.00037 1.87491 A5 1.87618 -0.00001 0.00002 -0.00029 -0.00027 1.87591 A6 1.87809 0.00002 -0.00002 0.00045 0.00044 1.87852 A7 2.01690 -0.00001 0.00012 -0.00022 -0.00011 2.01679 A8 1.91598 -0.00131 -0.00071 -0.00024 -0.00095 1.91504 A9 1.88277 0.00132 0.00064 0.00010 0.00074 1.88351 A10 1.89761 0.00010 0.00004 0.00016 0.00020 1.89781 A11 1.89720 -0.00008 -0.00003 -0.00020 -0.00024 1.89696 A12 1.84569 0.00000 -0.00005 0.00046 0.00041 1.84610 A13 2.01698 -0.00002 0.00012 -0.00020 -0.00008 2.01690 A14 1.89612 -0.00000 -0.00007 0.00081 0.00073 1.89685 A15 1.89829 0.00005 0.00007 -0.00045 -0.00039 1.89790 A16 1.88271 0.00128 0.00064 0.00009 0.00073 1.88344 A17 1.91584 -0.00127 -0.00071 -0.00017 -0.00088 1.91496 A18 1.84623 -0.00002 -0.00004 -0.00005 -0.00008 1.84615 A19 1.93010 -0.00002 -0.00004 0.00006 0.00001 1.93011 A20 1.95081 -0.00004 0.00007 -0.00060 -0.00053 1.95029 A21 1.95031 0.00004 -0.00002 0.00043 0.00041 1.95072 A22 1.87444 0.00004 -0.00003 0.00038 0.00035 1.87479 A23 1.87547 0.00001 -0.00000 0.00031 0.00031 1.87578 A24 1.87917 -0.00003 0.00002 -0.00056 -0.00054 1.87863 D1 -3.08422 0.00061 0.00016 -0.00065 -0.00049 -3.08471 D2 -0.93090 -0.00033 -0.00028 -0.00080 -0.00107 -0.93198 D3 1.07230 -0.00029 -0.00035 -0.00032 -0.00067 1.07162 D4 -0.99609 0.00059 0.00017 -0.00115 -0.00098 -0.99707 D5 1.15723 -0.00034 -0.00027 -0.00130 -0.00157 1.15567 D6 -3.12275 -0.00031 -0.00034 -0.00082 -0.00117 -3.12392 D7 1.10947 0.00063 0.00017 -0.00040 -0.00023 1.10925 D8 -3.02039 -0.00031 -0.00026 -0.00055 -0.00081 -3.02120 D9 -1.01719 -0.00027 -0.00034 -0.00007 -0.00041 -1.01760 D10 -0.69115 -0.00325 0.00000 0.00000 0.00000 -0.69115 D11 1.42692 -0.00159 0.00085 0.00060 0.00146 1.42838 D12 -2.85453 -0.00159 0.00081 0.00073 0.00155 -2.85298 D13 -2.85411 -0.00158 0.00083 0.00035 0.00118 -2.85293 D14 -0.73604 0.00008 0.00168 0.00096 0.00264 -0.73340 D15 1.26570 0.00008 0.00164 0.00108 0.00272 1.26842 D16 1.42777 -0.00159 0.00088 -0.00017 0.00071 1.42848 D17 -2.73734 0.00006 0.00174 0.00043 0.00217 -2.73517 D18 -0.73561 0.00007 0.00169 0.00056 0.00225 -0.73335 D19 -3.08260 0.00064 0.00020 -0.00203 -0.00184 -3.08444 D20 -0.99517 0.00065 0.00018 -0.00191 -0.00173 -0.99690 D21 1.11218 0.00061 0.00024 -0.00275 -0.00251 1.10967 D22 1.07530 -0.00032 -0.00027 -0.00302 -0.00329 1.07202 D23 -3.12045 -0.00031 -0.00028 -0.00289 -0.00318 -3.12363 D24 -1.01310 -0.00035 -0.00022 -0.00373 -0.00396 -1.01706 D25 -0.92843 -0.00033 -0.00021 -0.00292 -0.00313 -0.93156 D26 1.15900 -0.00032 -0.00023 -0.00280 -0.00302 1.15598 D27 -3.01684 -0.00036 -0.00017 -0.00363 -0.00380 -3.02063 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003415 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-5.559560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571994 -0.207206 1.022705 2 6 0 0.615754 0.136365 0.120315 3 6 0 2.008444 -0.136337 0.721787 4 6 0 2.166034 0.207250 2.205186 5 1 0 3.194921 0.037694 2.531654 6 1 0 1.927281 1.256345 2.405969 7 1 0 1.517530 -0.405648 2.833743 8 1 0 -1.515125 -0.037443 0.497765 9 1 0 -0.554395 -1.256367 1.333998 10 1 0 -0.584578 0.405450 1.925901 11 1 0 2.243643 -1.199840 0.595085 12 1 0 2.756717 0.405676 0.135791 13 1 0 0.529385 -0.405765 -0.826128 14 1 0 0.546678 1.199826 -0.137937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530717 0.000000 3 C 2.598892 1.541338 0.000000 4 C 3.011118 2.599054 1.530804 0.000000 5 H 4.065286 3.532194 2.171090 1.092675 0.000000 6 H 3.209638 2.863332 2.186920 1.094493 1.762901 7 H 2.772246 2.910270 2.184922 1.091460 1.761094 8 H 1.092647 2.171019 3.532068 4.065229 5.130973 9 H 1.094510 2.186774 2.863113 3.209654 4.143229 10 H 1.091452 2.184799 2.909844 2.771849 3.845360 11 H 3.015957 2.158906 1.096544 2.139708 2.487311 12 H 3.498937 2.157891 1.094112 2.161175 2.463249 13 H 2.161168 1.094129 2.157834 3.499039 4.310039 14 H 2.139686 1.096546 2.158985 3.016247 3.935792 6 7 8 9 10 6 H 0.000000 7 H 1.764400 0.000000 8 H 4.143101 3.845694 0.000000 9 H 3.690739 2.695520 1.762970 0.000000 10 H 2.695166 2.429180 1.761148 1.764341 0.000000 11 H 3.067935 2.483862 3.935603 2.894513 3.513810 12 H 2.562286 3.077788 4.309990 3.893784 3.790613 13 H 3.893991 3.790922 2.463408 2.562080 3.077767 14 H 2.894946 3.514396 2.487164 3.067872 2.483989 11 12 13 14 11 H 0.000000 12 H 1.746963 0.000000 13 H 2.364124 2.558267 0.000000 14 H 3.029093 2.364291 1.746948 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4259702 5.0699645 4.0472490 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4765123516 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.83D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000011 -0.000155 0.000132 Rot= 1.000000 -0.000005 -0.000014 -0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.505420820 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058307 -0.003321629 -0.001339834 2 6 0.000528352 0.006154031 0.001546659 3 6 -0.001491531 -0.006152796 0.000690706 4 6 0.001049163 0.003299878 -0.000882209 5 1 -0.000006306 -0.000001553 -0.000007129 6 1 -0.000006674 0.000003964 -0.000003392 7 1 -0.000005729 0.000003559 0.000000004 8 1 -0.000008043 -0.000000133 0.000000750 9 1 -0.000005007 0.000004024 -0.000002483 10 1 -0.000000788 0.000006409 -0.000002496 11 1 0.000005963 0.000002646 0.000000126 12 1 0.000001276 0.000002578 -0.000006333 13 1 -0.000003644 0.000001759 0.000001733 14 1 0.000001276 -0.000002738 0.000003900 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154031 RMS 0.001593906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003181982 RMS 0.000681123 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 90 out of 101 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= -5.84D-07 DEPred=-5.56D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00291 0.01376 0.03349 0.03944 Eigenvalues --- 0.04064 0.04552 0.04627 0.04636 0.04726 Eigenvalues --- 0.07119 0.07325 0.10385 0.10633 0.12143 Eigenvalues --- 0.12316 0.14003 0.14570 0.15452 0.15837 Eigenvalues --- 0.21523 0.21973 0.27863 0.28983 0.30562 Eigenvalues --- 0.32437 0.32990 0.33155 0.33398 0.33474 Eigenvalues --- 0.33643 0.33803 0.33983 0.34264 0.34353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.47969878D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04767 -0.04767 Iteration 1 RMS(Cart)= 0.00010944 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89264 0.00000 0.00001 0.00000 0.00001 2.89265 R2 2.06480 0.00001 0.00001 0.00001 0.00002 2.06483 R3 2.06832 -0.00000 -0.00001 -0.00001 -0.00002 2.06831 R4 2.06255 0.00000 -0.00000 0.00001 0.00000 2.06255 R5 2.91271 0.00001 0.00001 0.00003 0.00004 2.91275 R6 2.06760 -0.00000 -0.00001 0.00000 -0.00001 2.06760 R7 2.07217 -0.00000 0.00000 -0.00001 -0.00001 2.07216 R8 2.89280 -0.00001 -0.00000 -0.00005 -0.00005 2.89275 R9 2.07217 -0.00000 0.00001 -0.00001 -0.00000 2.07217 R10 2.06757 0.00001 0.00000 0.00001 0.00002 2.06759 R11 2.06486 -0.00001 -0.00001 -0.00002 -0.00003 2.06483 R12 2.06829 0.00001 0.00000 0.00001 0.00002 2.06831 R13 2.06256 0.00000 -0.00000 0.00001 0.00001 2.06257 A1 1.93015 0.00000 -0.00000 -0.00000 -0.00001 1.93014 A2 1.95017 0.00000 0.00000 0.00005 0.00005 1.95022 A3 1.95066 -0.00000 0.00001 -0.00003 -0.00002 1.95064 A4 1.87491 -0.00000 -0.00002 -0.00002 -0.00004 1.87487 A5 1.87591 -0.00000 -0.00001 -0.00003 -0.00004 1.87587 A6 1.87852 0.00000 0.00002 0.00004 0.00006 1.87858 A7 2.01679 0.00002 -0.00001 0.00005 0.00005 2.01684 A8 1.91504 -0.00125 -0.00005 0.00004 -0.00001 1.91503 A9 1.88351 0.00125 0.00004 -0.00005 -0.00002 1.88349 A10 1.89781 0.00005 0.00001 0.00001 0.00002 1.89782 A11 1.89696 -0.00004 -0.00001 -0.00004 -0.00005 1.89691 A12 1.84610 -0.00001 0.00002 -0.00001 0.00001 1.84611 A13 2.01690 0.00001 -0.00000 -0.00002 -0.00002 2.01687 A14 1.89685 -0.00003 0.00003 0.00003 0.00007 1.89692 A15 1.89790 0.00004 -0.00002 -0.00003 -0.00005 1.89785 A16 1.88344 0.00125 0.00003 -0.00001 0.00003 1.88346 A17 1.91496 -0.00124 -0.00004 0.00005 0.00000 1.91496 A18 1.84615 -0.00001 -0.00000 -0.00002 -0.00003 1.84612 A19 1.93011 -0.00000 0.00000 0.00002 0.00002 1.93013 A20 1.95029 -0.00001 -0.00003 -0.00003 -0.00006 1.95023 A21 1.95072 0.00000 0.00002 -0.00003 -0.00001 1.95071 A22 1.87479 0.00001 0.00002 0.00005 0.00006 1.87486 A23 1.87578 0.00000 0.00001 0.00004 0.00005 1.87583 A24 1.87863 -0.00000 -0.00003 -0.00004 -0.00006 1.87856 D1 -3.08471 0.00062 -0.00002 0.00016 0.00013 -3.08458 D2 -0.93198 -0.00032 -0.00005 0.00024 0.00019 -0.93179 D3 1.07162 -0.00030 -0.00003 0.00022 0.00018 1.07181 D4 -0.99707 0.00062 -0.00005 0.00016 0.00011 -0.99696 D5 1.15567 -0.00032 -0.00007 0.00024 0.00016 1.15583 D6 -3.12392 -0.00030 -0.00006 0.00022 0.00016 -3.12375 D7 1.10925 0.00062 -0.00001 0.00022 0.00021 1.10945 D8 -3.02120 -0.00031 -0.00004 0.00030 0.00026 -3.02094 D9 -1.01760 -0.00030 -0.00002 0.00028 0.00026 -1.01734 D10 -0.69115 -0.00318 0.00000 0.00000 -0.00000 -0.69115 D11 1.42838 -0.00157 0.00007 -0.00000 0.00007 1.42845 D12 -2.85298 -0.00158 0.00007 -0.00003 0.00005 -2.85294 D13 -2.85293 -0.00158 0.00006 -0.00010 -0.00004 -2.85297 D14 -0.73340 0.00004 0.00013 -0.00009 0.00003 -0.73337 D15 1.26842 0.00003 0.00013 -0.00012 0.00001 1.26843 D16 1.42848 -0.00157 0.00003 -0.00007 -0.00003 1.42844 D17 -2.73517 0.00004 0.00010 -0.00007 0.00004 -2.73514 D18 -0.73335 0.00004 0.00011 -0.00009 0.00002 -0.73334 D19 -3.08444 0.00062 -0.00009 -0.00009 -0.00018 -3.08462 D20 -0.99690 0.00062 -0.00008 -0.00004 -0.00012 -0.99702 D21 1.10967 0.00062 -0.00012 -0.00013 -0.00025 1.10942 D22 1.07202 -0.00030 -0.00016 -0.00011 -0.00027 1.07175 D23 -3.12363 -0.00030 -0.00015 -0.00006 -0.00021 -3.12384 D24 -1.01706 -0.00031 -0.00019 -0.00015 -0.00034 -1.01740 D25 -0.93156 -0.00032 -0.00015 -0.00011 -0.00025 -0.93182 D26 1.15598 -0.00032 -0.00014 -0.00006 -0.00020 1.15578 D27 -3.02063 -0.00032 -0.00018 -0.00014 -0.00033 -3.02096 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-8.961026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0965 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0965 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5893 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.7367 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7647 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.4246 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4817 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6315 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5534 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.7236 -DE/DX = -0.0012 ! ! A9 A(1,2,14) 107.9171 -DE/DX = 0.0012 ! ! A10 A(3,2,13) 108.7364 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6877 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7739 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.5596 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6817 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7417 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.913 -DE/DX = 0.0012 ! ! A17 A(4,3,12) 109.7191 -DE/DX = -0.0012 ! ! A18 A(11,3,12) 105.7766 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5872 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.7433 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.768 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4176 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4742 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6374 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -176.7411 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) -53.3984 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 61.3995 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -57.1278 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) 66.2149 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) -178.9872 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 63.5552 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -173.1021 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -58.3042 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -39.6002 -DE/DX = -0.0032 ! ! D11 D(1,2,3,11) 81.8401 -DE/DX = -0.0016 ! ! D12 D(1,2,3,12) -163.4639 -DE/DX = -0.0016 ! ! D13 D(13,2,3,4) -163.4611 -DE/DX = -0.0016 ! ! D14 D(13,2,3,11) -42.0208 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 72.6751 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 81.8457 -DE/DX = -0.0016 ! ! D17 D(14,2,3,11) -156.714 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -42.018 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.7253 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) -57.118 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 63.5796 -DE/DX = 0.0006 ! ! D22 D(11,3,4,5) 61.422 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) -178.9707 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -58.2731 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -53.3746 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 66.2328 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -173.0696 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00872331 RMS(Int)= 0.00637612 Iteration 2 RMS(Cart)= 0.00004330 RMS(Int)= 0.00637605 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637605 Iteration 1 RMS(Cart)= 0.00574827 RMS(Int)= 0.00420211 Iteration 2 RMS(Cart)= 0.00378892 RMS(Int)= 0.00464980 Iteration 3 RMS(Cart)= 0.00249741 RMS(Int)= 0.00534528 Iteration 4 RMS(Cart)= 0.00164615 RMS(Int)= 0.00591944 Iteration 5 RMS(Cart)= 0.00108506 RMS(Int)= 0.00633423 Iteration 6 RMS(Cart)= 0.00071522 RMS(Int)= 0.00662034 Iteration 7 RMS(Cart)= 0.00047144 RMS(Int)= 0.00681372 Iteration 8 RMS(Cart)= 0.00031076 RMS(Int)= 0.00694308 Iteration 9 RMS(Cart)= 0.00020484 RMS(Int)= 0.00702913 Iteration 10 RMS(Cart)= 0.00013503 RMS(Int)= 0.00708618 Iteration 11 RMS(Cart)= 0.00008901 RMS(Int)= 0.00712392 Iteration 12 RMS(Cart)= 0.00005867 RMS(Int)= 0.00714885 Iteration 13 RMS(Cart)= 0.00003867 RMS(Int)= 0.00716532 Iteration 14 RMS(Cart)= 0.00002549 RMS(Int)= 0.00717618 Iteration 15 RMS(Cart)= 0.00001680 RMS(Int)= 0.00718334 Iteration 16 RMS(Cart)= 0.00001108 RMS(Int)= 0.00718807 Iteration 17 RMS(Cart)= 0.00000730 RMS(Int)= 0.00719118 Iteration 18 RMS(Cart)= 0.00000481 RMS(Int)= 0.00719324 Iteration 19 RMS(Cart)= 0.00000317 RMS(Int)= 0.00719459 Iteration 20 RMS(Cart)= 0.00000209 RMS(Int)= 0.00719549 Iteration 21 RMS(Cart)= 0.00000138 RMS(Int)= 0.00719607 Iteration 22 RMS(Cart)= 0.00000091 RMS(Int)= 0.00719646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563661 -0.193013 1.031276 2 6 0 0.617567 0.123054 0.110400 3 6 0 2.014487 -0.123046 0.713642 4 6 0 2.154122 0.192998 2.204951 5 1 0 3.182939 0.033749 2.536756 6 1 0 1.896334 1.233799 2.424689 7 1 0 1.510606 -0.443010 2.815489 8 1 0 -1.510627 -0.033815 0.509904 9 1 0 -0.546789 -1.233801 1.369623 10 1 0 -0.566794 0.443033 1.918285 11 1 0 2.267269 -1.183453 0.594984 12 1 0 2.753174 0.427104 0.123053 13 1 0 0.541040 -0.427065 -0.832277 14 1 0 0.530628 1.183465 -0.154941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530755 0.000000 3 C 2.598583 1.541380 0.000000 4 C 2.985441 2.598661 1.530812 0.000000 5 H 4.044119 3.532182 2.171084 1.092666 0.000000 6 H 3.166854 2.867915 2.186932 1.094535 1.762961 7 H 2.747453 2.904385 2.184956 1.091501 1.761162 8 H 1.092665 2.171042 3.532124 4.044133 5.112950 9 H 1.094533 2.186876 2.867791 3.166773 4.108498 10 H 1.091489 2.184845 2.904242 2.747376 3.822370 11 H 3.030756 2.159467 1.096558 2.121182 2.467895 12 H 3.494397 2.157179 1.094130 2.178984 2.483020 13 H 2.178984 1.094133 2.157160 3.494462 4.306084 14 H 2.121148 1.096556 2.159455 3.030817 3.949916 6 7 8 9 10 6 H 0.000000 7 H 1.764426 0.000000 8 H 4.108605 3.822435 0.000000 9 H 3.629196 2.636049 1.762971 0.000000 10 H 2.636049 2.430151 1.761177 1.764427 0.000000 11 H 3.054262 2.459966 3.949861 2.919165 3.525406 12 H 2.585046 3.090354 4.306054 3.899013 3.774295 13 H 3.899118 3.774454 2.483028 2.585064 3.090300 14 H 2.919277 3.525512 2.467896 3.054226 2.459846 11 12 13 14 11 H 0.000000 12 H 1.747202 0.000000 13 H 2.364120 2.556521 0.000000 14 H 3.029952 2.364123 1.747197 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3172214 5.1339637 4.0603118 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5940272096 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.31D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001178 0.003396 -0.002689 Rot= 1.000000 -0.000263 -0.000003 0.000604 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504614310 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453870 -0.006089266 -0.002363602 2 6 0.000359646 0.009697094 0.002816998 3 6 -0.002295253 -0.009697170 0.001658707 4 6 0.002035651 0.006087184 -0.001281853 5 1 0.000029763 0.000039049 -0.000030199 6 1 0.000132234 0.000050411 0.000456298 7 1 0.000070143 -0.000022376 -0.000460616 8 1 -0.000000328 -0.000038872 -0.000038580 9 1 -0.000420096 -0.000049361 0.000218565 10 1 0.000281954 0.000023032 -0.000365160 11 1 -0.000093770 -0.000168828 -0.001980164 12 1 0.000411069 0.000610290 0.001753378 13 1 -0.001561799 -0.000610409 0.000903750 14 1 0.001504656 0.000169223 -0.001287521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697170 RMS 0.002698813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005571246 RMS 0.001339476 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00291 0.01376 0.03341 0.03943 Eigenvalues --- 0.04064 0.04551 0.04627 0.04636 0.04727 Eigenvalues --- 0.07119 0.07317 0.10380 0.10632 0.12143 Eigenvalues --- 0.12316 0.13985 0.14572 0.15455 0.15831 Eigenvalues --- 0.21528 0.21946 0.27855 0.28985 0.30563 Eigenvalues --- 0.32434 0.32991 0.33156 0.33398 0.33472 Eigenvalues --- 0.33643 0.33799 0.33985 0.34261 0.34355 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77101192D-04 EMin= 2.45299073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01471845 RMS(Int)= 0.00018703 Iteration 2 RMS(Cart)= 0.00020168 RMS(Int)= 0.00005635 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005635 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89271 0.00019 0.00000 0.00017 0.00017 2.89287 R2 2.06484 0.00001 0.00000 0.00015 0.00015 2.06499 R3 2.06837 0.00011 0.00000 -0.00028 -0.00028 2.06809 R4 2.06262 -0.00028 0.00000 -0.00009 -0.00009 2.06252 R5 2.91279 0.00080 0.00000 0.00364 0.00364 2.91643 R6 2.06761 -0.00036 0.00000 -0.00032 -0.00032 2.06729 R7 2.07219 0.00036 0.00000 -0.00033 -0.00033 2.07186 R8 2.89281 0.00020 0.00000 -0.00030 -0.00030 2.89251 R9 2.07219 0.00036 0.00000 -0.00027 -0.00027 2.07192 R10 2.06761 -0.00036 0.00000 -0.00018 -0.00018 2.06743 R11 2.06484 0.00001 0.00000 -0.00021 -0.00021 2.06463 R12 2.06837 0.00011 0.00000 -0.00003 -0.00003 2.06834 R13 2.06264 -0.00029 0.00000 -0.00005 -0.00005 2.06259 A1 1.93011 -0.00007 0.00000 -0.00141 -0.00141 1.92870 A2 1.95024 0.00079 0.00000 0.00235 0.00235 1.95260 A3 1.95064 -0.00064 0.00000 -0.00066 -0.00066 1.94998 A4 1.87486 -0.00028 0.00000 -0.00074 -0.00073 1.87413 A5 1.87588 0.00023 0.00000 0.00001 0.00001 1.87589 A6 1.87858 -0.00003 0.00000 0.00040 0.00040 1.87899 A7 2.01633 0.00119 0.00000 0.00450 0.00441 2.02073 A8 1.93962 -0.00359 0.00000 -0.02328 -0.02322 1.91640 A9 1.85882 0.00289 0.00000 0.02024 0.02024 1.87906 A10 1.89684 0.00083 0.00000 0.00213 0.00206 1.89891 A11 1.89753 -0.00141 0.00000 -0.00181 -0.00198 1.89555 A12 1.84647 0.00005 0.00000 -0.00156 -0.00143 1.84503 A13 2.01636 0.00119 0.00000 0.00384 0.00374 2.02010 A14 1.89755 -0.00141 0.00000 -0.00100 -0.00116 1.89638 A15 1.89687 0.00084 0.00000 0.00174 0.00166 1.89854 A16 1.85880 0.00289 0.00000 0.02073 0.02073 1.87953 A17 1.93956 -0.00359 0.00000 -0.02321 -0.02317 1.91639 A18 1.84647 0.00005 0.00000 -0.00181 -0.00167 1.84480 A19 1.93010 -0.00007 0.00000 -0.00119 -0.00119 1.92892 A20 1.95025 0.00079 0.00000 0.00152 0.00152 1.95178 A21 1.95071 -0.00065 0.00000 -0.00061 -0.00061 1.95010 A22 1.87484 -0.00028 0.00000 -0.00002 -0.00001 1.87483 A23 1.87584 0.00023 0.00000 0.00069 0.00069 1.87654 A24 1.87856 -0.00003 0.00000 -0.00039 -0.00039 1.87818 D1 -3.09677 0.00057 0.00000 0.00438 0.00440 -3.09237 D2 -0.92539 -0.00037 0.00000 -0.00877 -0.00871 -0.93410 D3 1.07760 -0.00050 0.00000 -0.01098 -0.01107 1.06653 D4 -1.00916 0.00070 0.00000 0.00405 0.00408 -1.00509 D5 1.16221 -0.00025 0.00000 -0.00910 -0.00904 1.15318 D6 -3.11798 -0.00038 0.00000 -0.01131 -0.01140 -3.12938 D7 1.09726 0.00076 0.00000 0.00576 0.00578 1.10304 D8 -3.01454 -0.00018 0.00000 -0.00739 -0.00733 -3.02187 D9 -1.01156 -0.00031 0.00000 -0.00960 -0.00969 -1.02125 D10 -0.62832 -0.00557 0.00000 0.00000 -0.00000 -0.62832 D11 1.45940 -0.00210 0.00000 0.02856 0.02855 1.48795 D12 -2.82175 -0.00234 0.00000 0.02682 0.02683 -2.79492 D13 -2.82179 -0.00234 0.00000 0.02608 0.02609 -2.79570 D14 -0.73407 0.00113 0.00000 0.05464 0.05464 -0.67943 D15 1.26796 0.00089 0.00000 0.05290 0.05293 1.32089 D16 1.45940 -0.00209 0.00000 0.02776 0.02774 1.48714 D17 -2.73606 0.00138 0.00000 0.05632 0.05629 -2.67977 D18 -0.73403 0.00113 0.00000 0.05458 0.05458 -0.67946 D19 -3.09681 0.00057 0.00000 0.00210 0.00213 -3.09468 D20 -1.00923 0.00069 0.00000 0.00229 0.00231 -1.00692 D21 1.09723 0.00076 0.00000 0.00243 0.00246 1.09969 D22 1.07754 -0.00050 0.00000 -0.01424 -0.01433 1.06320 D23 -3.11807 -0.00038 0.00000 -0.01406 -0.01414 -3.13221 D24 -1.01161 -0.00031 0.00000 -0.01391 -0.01400 -1.02561 D25 -0.92542 -0.00037 0.00000 -0.01205 -0.01198 -0.93739 D26 1.16216 -0.00025 0.00000 -0.01186 -0.01179 1.15037 D27 -3.01456 -0.00018 0.00000 -0.01171 -0.01165 -3.02621 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.044881 0.001800 NO RMS Displacement 0.014679 0.001200 NO Predicted change in Energy=-1.920331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569957 -0.190616 1.029764 2 6 0 0.615503 0.123491 0.113522 3 6 0 2.014229 -0.123663 0.717078 4 6 0 2.159836 0.190178 2.208117 5 1 0 3.190395 0.030968 2.534121 6 1 0 1.902232 1.230087 2.432176 7 1 0 1.519467 -0.447836 2.819824 8 1 0 -1.513825 -0.033327 0.502067 9 1 0 -0.556281 -1.229871 1.372462 10 1 0 -0.577987 0.449427 1.913803 11 1 0 2.277839 -1.177874 0.571235 12 1 0 2.750852 0.447636 0.144438 13 1 0 0.526818 -0.446692 -0.815879 14 1 0 0.541173 1.178094 -0.176895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530843 0.000000 3 C 2.603896 1.543308 0.000000 4 C 2.997546 2.603217 1.530652 0.000000 5 H 4.056160 3.535241 2.170006 1.092557 0.000000 6 H 3.177558 2.873392 2.187863 1.094520 1.762851 7 H 2.763362 2.909921 2.184358 1.091476 1.761500 8 H 1.092745 2.170161 3.535754 4.056642 5.124750 9 H 1.094386 2.188515 2.874151 3.176813 4.120285 10 H 1.091441 2.184414 2.912073 2.765774 3.841954 11 H 3.048749 2.160188 1.096413 2.136557 2.479311 12 H 3.495560 2.160032 1.094034 2.162025 2.465237 13 H 2.162149 1.093965 2.160254 3.495268 4.306426 14 H 2.136353 1.096382 2.159549 3.047019 3.960288 6 7 8 9 10 6 H 0.000000 7 H 1.764145 0.000000 8 H 4.122012 3.839880 0.000000 9 H 3.635749 2.648615 1.762440 0.000000 10 H 2.651345 2.454642 1.761205 1.764528 0.000000 11 H 3.066344 2.482789 3.961248 2.945659 3.550541 12 H 2.562446 3.078290 4.306587 3.906302 3.769857 13 H 3.905537 3.768778 2.464158 2.564236 3.078114 14 H 2.943202 3.546975 2.480231 3.066465 2.480825 11 12 13 14 11 H 0.000000 12 H 1.745903 0.000000 13 H 2.350486 2.582317 0.000000 14 H 3.020975 2.349362 1.745977 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3539205 5.1000380 4.0421636 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4653188877 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.37D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000903 0.002022 0.002378 Rot= 1.000000 -0.000176 -0.000024 0.000379 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504809485 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096803 -0.003649430 -0.001369596 2 6 0.000582005 0.006936454 0.001560519 3 6 -0.001533301 -0.006948566 0.000542165 4 6 0.000866454 0.003782565 -0.000825527 5 1 0.000049436 0.000003326 0.000044829 6 1 0.000058330 -0.000038780 0.000012066 7 1 0.000054190 -0.000003986 0.000000928 8 1 0.000037474 0.000008465 0.000011324 9 1 0.000032727 -0.000014497 0.000016687 10 1 0.000004060 -0.000052172 0.000021962 11 1 -0.000020621 -0.000027875 -0.000069215 12 1 -0.000033403 0.000035074 0.000086300 13 1 -0.000023332 -0.000060271 0.000056629 14 1 0.000022784 0.000029692 -0.000089071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948566 RMS 0.001778247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003518044 RMS 0.000753996 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 91 out of 101 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= -1.95D-04 DEPred=-1.92D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 9.3113D-01 4.0886D-01 Trust test= 1.02D+00 RLast= 1.36D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00291 0.01335 0.03348 0.03943 Eigenvalues --- 0.04070 0.04552 0.04633 0.04636 0.04724 Eigenvalues --- 0.07115 0.07330 0.10387 0.10583 0.12142 Eigenvalues --- 0.12319 0.14007 0.14615 0.15489 0.15838 Eigenvalues --- 0.21540 0.22011 0.27893 0.28985 0.30625 Eigenvalues --- 0.32418 0.32991 0.33154 0.33401 0.33472 Eigenvalues --- 0.33655 0.33803 0.33995 0.34258 0.34356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.98521860D-07 EMin= 2.45449601D-03 Quartic linear search produced a step of 0.03968. Iteration 1 RMS(Cart)= 0.00107680 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89287 -0.00001 0.00001 0.00001 0.00002 2.89289 R2 2.06499 -0.00004 0.00001 -0.00013 -0.00013 2.06486 R3 2.06809 0.00002 -0.00001 0.00007 0.00006 2.06815 R4 2.06252 -0.00001 -0.00000 -0.00003 -0.00003 2.06250 R5 2.91643 -0.00008 0.00014 -0.00024 -0.00010 2.91633 R6 2.06729 -0.00001 -0.00001 0.00001 0.00000 2.06730 R7 2.07186 0.00005 -0.00001 0.00005 0.00004 2.07190 R8 2.89251 0.00012 -0.00001 0.00045 0.00044 2.89295 R9 2.07192 0.00003 -0.00001 -0.00002 -0.00003 2.07189 R10 2.06743 -0.00005 -0.00001 -0.00013 -0.00013 2.06729 R11 2.06463 0.00006 -0.00001 0.00020 0.00019 2.06483 R12 2.06834 -0.00005 -0.00000 -0.00017 -0.00017 2.06817 R13 2.06259 -0.00003 -0.00000 -0.00008 -0.00008 2.06251 A1 1.92870 -0.00001 -0.00006 0.00021 0.00016 1.92886 A2 1.95260 -0.00004 0.00009 -0.00074 -0.00065 1.95195 A3 1.94998 0.00005 -0.00003 0.00051 0.00048 1.95046 A4 1.87413 0.00003 -0.00003 0.00027 0.00024 1.87437 A5 1.87589 0.00000 0.00000 0.00018 0.00018 1.87606 A6 1.87899 -0.00002 0.00002 -0.00041 -0.00039 1.87859 A7 2.02073 -0.00010 0.00017 -0.00076 -0.00059 2.02015 A8 1.91640 -0.00136 -0.00092 -0.00017 -0.00109 1.91531 A9 1.87906 0.00144 0.00080 0.00048 0.00128 1.88034 A10 1.89891 0.00009 0.00008 -0.00042 -0.00034 1.89857 A11 1.89555 -0.00001 -0.00008 0.00082 0.00073 1.89629 A12 1.84503 -0.00003 -0.00006 0.00016 0.00010 1.84514 A13 2.02010 0.00000 0.00015 -0.00020 -0.00005 2.02004 A14 1.89638 -0.00008 -0.00005 0.00004 -0.00001 1.89637 A15 1.89854 0.00008 0.00007 -0.00006 0.00001 1.89854 A16 1.87953 0.00142 0.00082 0.00004 0.00086 1.88039 A17 1.91639 -0.00140 -0.00092 -0.00020 -0.00111 1.91528 A18 1.84480 -0.00000 -0.00007 0.00044 0.00038 1.84518 A19 1.92892 0.00002 -0.00005 0.00003 -0.00002 1.92890 A20 1.95178 0.00004 0.00006 0.00004 0.00010 1.95187 A21 1.95010 0.00002 -0.00002 0.00039 0.00037 1.95047 A22 1.87483 -0.00004 -0.00000 -0.00041 -0.00041 1.87442 A23 1.87654 -0.00004 0.00003 -0.00044 -0.00041 1.87613 A24 1.87818 -0.00000 -0.00002 0.00035 0.00033 1.87851 D1 -3.09237 0.00070 0.00017 -0.00108 -0.00091 -3.09327 D2 -0.93410 -0.00037 -0.00035 -0.00235 -0.00269 -0.93679 D3 1.06653 -0.00033 -0.00044 -0.00200 -0.00244 1.06408 D4 -1.00509 0.00070 0.00016 -0.00109 -0.00093 -1.00602 D5 1.15318 -0.00037 -0.00036 -0.00236 -0.00272 1.15046 D6 -3.12938 -0.00032 -0.00045 -0.00201 -0.00247 -3.13185 D7 1.10304 0.00067 0.00023 -0.00178 -0.00155 1.10149 D8 -3.02187 -0.00039 -0.00029 -0.00305 -0.00334 -3.02521 D9 -1.02125 -0.00035 -0.00038 -0.00270 -0.00309 -1.02433 D10 -0.62832 -0.00352 -0.00000 0.00000 0.00000 -0.62832 D11 1.48795 -0.00172 0.00113 -0.00005 0.00108 1.48903 D12 -2.79492 -0.00172 0.00106 0.00045 0.00152 -2.79340 D13 -2.79570 -0.00171 0.00104 0.00113 0.00217 -2.79353 D14 -0.67943 0.00009 0.00217 0.00108 0.00324 -0.67618 D15 1.32089 0.00009 0.00210 0.00158 0.00368 1.32457 D16 1.48714 -0.00171 0.00110 0.00073 0.00183 1.48897 D17 -2.67977 0.00008 0.00223 0.00068 0.00291 -2.67686 D18 -0.67946 0.00008 0.00217 0.00119 0.00335 -0.67611 D19 -3.09468 0.00067 0.00008 0.00077 0.00086 -3.09383 D20 -1.00692 0.00066 0.00009 0.00030 0.00039 -1.00652 D21 1.09969 0.00069 0.00010 0.00105 0.00115 1.10083 D22 1.06320 -0.00031 -0.00057 0.00082 0.00025 1.06346 D23 -3.13221 -0.00033 -0.00056 0.00035 -0.00021 -3.13243 D24 -1.02561 -0.00030 -0.00056 0.00110 0.00054 -1.02507 D25 -0.93739 -0.00036 -0.00048 0.00039 -0.00009 -0.93748 D26 1.15037 -0.00038 -0.00047 -0.00008 -0.00055 1.14982 D27 -3.02621 -0.00034 -0.00046 0.00066 0.00020 -3.02601 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004498 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-7.107568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569669 -0.190175 1.029836 2 6 0 0.615513 0.123789 0.113171 3 6 0 2.013993 -0.123787 0.716990 4 6 0 2.159343 0.190105 2.208282 5 1 0 3.190064 0.031406 2.534368 6 1 0 1.901661 1.229890 2.432388 7 1 0 1.519641 -0.448270 2.820238 8 1 0 -1.513744 -0.031958 0.502925 9 1 0 -0.555909 -1.229827 1.371431 10 1 0 -0.576879 0.448575 1.914797 11 1 0 2.277753 -1.177818 0.570229 12 1 0 2.750667 0.448454 0.145494 13 1 0 0.526369 -0.448260 -0.815040 14 1 0 0.541491 1.177875 -0.179275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530852 0.000000 3 C 2.603381 1.543256 0.000000 4 C 2.996807 2.603324 1.530884 0.000000 5 H 4.055652 3.535399 2.170274 1.092659 0.000000 6 H 3.176666 2.873395 2.188070 1.094429 1.762596 7 H 2.763579 2.910826 2.184793 1.091435 1.761285 8 H 1.092677 2.170230 3.535419 4.055751 5.124118 9 H 1.094419 2.188087 2.873328 3.176337 4.120127 10 H 1.091426 2.184752 2.911179 2.764028 3.840281 11 H 3.048687 2.160122 1.096398 2.137394 2.480398 12 H 3.494932 2.159939 1.093964 2.161367 2.464492 13 H 2.161360 1.093966 2.159959 3.494937 4.306261 14 H 2.137332 1.096404 2.160065 3.048535 3.961464 6 7 8 9 10 6 H 0.000000 7 H 1.764252 0.000000 8 H 4.120688 3.839879 0.000000 9 H 3.635311 2.649109 1.762566 0.000000 10 H 2.649814 2.453477 1.761252 1.764291 0.000000 11 H 3.066943 2.483850 3.961436 2.945211 3.549922 12 H 2.561511 3.077953 4.306246 3.905509 3.768687 13 H 3.905560 3.768531 2.464224 2.561801 3.077902 14 H 2.945090 3.549395 2.480541 3.066921 2.483500 11 12 13 14 11 H 0.000000 12 H 1.746084 0.000000 13 H 2.349164 2.583452 0.000000 14 H 3.020870 2.349041 1.746064 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3500486 5.1017198 4.0428759 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4675437929 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 4.37D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000040 0.000327 -0.000135 Rot= 1.000000 -0.000007 0.000020 0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504810213 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064038 -0.003618127 -0.001329432 2 6 0.000520037 0.006735816 0.001531150 3 6 -0.001484550 -0.006728153 0.000659216 4 6 0.000997619 0.003625646 -0.000859377 5 1 0.000009670 -0.000001370 0.000000328 6 1 0.000006141 -0.000002958 -0.000000014 7 1 0.000006651 0.000000066 -0.000000576 8 1 0.000001466 0.000002182 -0.000002174 9 1 0.000004027 -0.000000099 0.000000984 10 1 0.000002710 -0.000005471 0.000000850 11 1 -0.000002183 -0.000007888 -0.000002497 12 1 0.000001718 -0.000002814 0.000000545 13 1 -0.000000314 -0.000001312 0.000001237 14 1 0.000001047 0.000004483 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735816 RMS 0.001729536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003431347 RMS 0.000734502 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 91 out of 101 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= -7.28D-07 DEPred=-7.11D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.08D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00243 0.00289 0.01374 0.03324 0.03947 Eigenvalues --- 0.04074 0.04509 0.04617 0.04636 0.04722 Eigenvalues --- 0.07114 0.07334 0.10377 0.10508 0.12132 Eigenvalues --- 0.12322 0.14005 0.14628 0.15495 0.15804 Eigenvalues --- 0.21493 0.22035 0.28036 0.28829 0.30623 Eigenvalues --- 0.32372 0.32992 0.33148 0.33364 0.33461 Eigenvalues --- 0.33634 0.33803 0.34011 0.34208 0.34359 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.84209428D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04003 -0.04003 Iteration 1 RMS(Cart)= 0.00011194 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89289 -0.00001 0.00000 -0.00005 -0.00005 2.89284 R2 2.06486 0.00000 -0.00001 0.00000 -0.00000 2.06486 R3 2.06815 0.00000 0.00000 0.00000 0.00000 2.06816 R4 2.06250 -0.00000 -0.00000 -0.00001 -0.00001 2.06248 R5 2.91633 -0.00000 -0.00000 0.00000 -0.00000 2.91633 R6 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 R7 2.07190 0.00000 0.00000 0.00001 0.00002 2.07192 R8 2.89295 0.00000 0.00002 -0.00001 0.00001 2.89296 R9 2.07189 0.00001 -0.00000 0.00003 0.00003 2.07192 R10 2.06729 -0.00000 -0.00001 0.00000 -0.00000 2.06729 R11 2.06483 0.00001 0.00001 0.00002 0.00003 2.06486 R12 2.06817 -0.00000 -0.00001 -0.00000 -0.00001 2.06816 R13 2.06251 -0.00000 -0.00000 -0.00001 -0.00001 2.06250 A1 1.92886 -0.00001 0.00001 -0.00003 -0.00002 1.92884 A2 1.95195 -0.00000 -0.00003 -0.00001 -0.00004 1.95191 A3 1.95046 0.00000 0.00002 0.00000 0.00002 1.95048 A4 1.87437 0.00000 0.00001 0.00002 0.00003 1.87440 A5 1.87606 0.00000 0.00001 0.00003 0.00004 1.87610 A6 1.87859 -0.00000 -0.00002 -0.00001 -0.00003 1.87857 A7 2.02015 0.00001 -0.00002 0.00001 -0.00001 2.02013 A8 1.91531 -0.00134 -0.00004 0.00005 0.00000 1.91531 A9 1.88034 0.00135 0.00005 -0.00002 0.00003 1.88037 A10 1.89857 0.00005 -0.00001 -0.00001 -0.00002 1.89855 A11 1.89629 -0.00004 0.00003 -0.00004 -0.00001 1.89628 A12 1.84514 -0.00001 0.00000 0.00001 0.00001 1.84515 A13 2.02004 0.00003 -0.00000 0.00008 0.00008 2.02012 A14 1.89637 -0.00004 -0.00000 -0.00007 -0.00007 1.89630 A15 1.89854 0.00005 0.00000 0.00004 0.00004 1.89858 A16 1.88039 0.00134 0.00003 -0.00007 -0.00003 1.88036 A17 1.91528 -0.00134 -0.00004 0.00003 -0.00001 1.91527 A18 1.84518 -0.00001 0.00002 -0.00003 -0.00002 1.84516 A19 1.92890 -0.00000 -0.00000 -0.00005 -0.00005 1.92884 A20 1.95187 0.00000 0.00000 0.00003 0.00004 1.95191 A21 1.95047 0.00000 0.00001 0.00002 0.00004 1.95050 A22 1.87442 -0.00000 -0.00002 -0.00002 -0.00004 1.87438 A23 1.87613 -0.00000 -0.00002 -0.00001 -0.00002 1.87610 A24 1.87851 -0.00000 0.00001 0.00003 0.00004 1.87855 D1 -3.09327 0.00067 -0.00004 -0.00019 -0.00022 -3.09350 D2 -0.93679 -0.00035 -0.00011 -0.00015 -0.00026 -0.93705 D3 1.06408 -0.00032 -0.00010 -0.00012 -0.00022 1.06386 D4 -1.00602 0.00067 -0.00004 -0.00019 -0.00023 -1.00624 D5 1.15046 -0.00035 -0.00011 -0.00015 -0.00026 1.15021 D6 -3.13185 -0.00032 -0.00010 -0.00012 -0.00022 -3.13207 D7 1.10149 0.00067 -0.00006 -0.00021 -0.00027 1.10122 D8 -3.02521 -0.00035 -0.00013 -0.00017 -0.00030 -3.02552 D9 -1.02433 -0.00032 -0.00012 -0.00015 -0.00027 -1.02460 D10 -0.62832 -0.00343 0.00000 0.00000 -0.00000 -0.62832 D11 1.48903 -0.00169 0.00004 -0.00009 -0.00004 1.48899 D12 -2.79340 -0.00170 0.00006 -0.00014 -0.00008 -2.79348 D13 -2.79353 -0.00170 0.00009 -0.00007 0.00002 -2.79352 D14 -0.67618 0.00004 0.00013 -0.00015 -0.00002 -0.67621 D15 1.32457 0.00003 0.00015 -0.00020 -0.00006 1.32451 D16 1.48897 -0.00169 0.00007 -0.00005 0.00002 1.48900 D17 -2.67686 0.00005 0.00012 -0.00014 -0.00002 -2.67688 D18 -0.67611 0.00004 0.00013 -0.00019 -0.00005 -0.67616 D19 -3.09383 0.00067 0.00003 -0.00007 -0.00004 -3.09387 D20 -1.00652 0.00066 0.00002 -0.00012 -0.00010 -1.00662 D21 1.10083 0.00067 0.00005 -0.00004 0.00000 1.10083 D22 1.06346 -0.00032 0.00001 0.00001 0.00002 1.06348 D23 -3.13243 -0.00033 -0.00001 -0.00003 -0.00004 -3.13247 D24 -1.02507 -0.00032 0.00002 0.00004 0.00006 -1.02501 D25 -0.93748 -0.00034 -0.00000 0.00007 0.00006 -0.93742 D26 1.14982 -0.00035 -0.00002 0.00002 0.00000 1.14983 D27 -3.02601 -0.00034 0.00001 0.00010 0.00011 -3.02590 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-7.753387D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5309 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5433 -DE/DX = 0.0 ! ! R6 R(2,13) 1.094 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,12) 1.094 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5155 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.8385 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.753 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3932 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4906 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6355 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7459 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.7389 -DE/DX = -0.0013 ! ! A9 A(1,2,14) 107.7356 -DE/DX = 0.0013 ! ! A10 A(3,2,13) 108.7799 -DE/DX = 0.0001 ! ! A11 A(3,2,14) 108.6494 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7185 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.74 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.654 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.7785 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.7384 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.7373 -DE/DX = -0.0013 ! ! A18 A(11,3,12) 105.7208 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.5178 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.8342 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7534 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3964 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4941 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6307 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.2314 -DE/DX = 0.0007 ! ! D2 D(8,1,2,13) -53.6743 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 60.9675 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -57.6405 -DE/DX = 0.0007 ! ! D5 D(9,1,2,13) 65.9167 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) -179.4415 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 63.111 -DE/DX = 0.0007 ! ! D8 D(10,1,2,13) -173.3319 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -58.6901 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -36.0002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,11) 85.3151 -DE/DX = -0.0017 ! ! D12 D(1,2,3,12) -160.0501 -DE/DX = -0.0017 ! ! D13 D(13,2,3,4) -160.0577 -DE/DX = -0.0017 ! ! D14 D(13,2,3,11) -38.7425 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 75.8923 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 85.3119 -DE/DX = -0.0017 ! ! D17 D(14,2,3,11) -153.3729 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -38.7381 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.2632 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -57.6695 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 63.073 -DE/DX = 0.0007 ! ! D22 D(11,3,4,5) 60.9316 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) -179.4748 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -58.7323 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -53.7136 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 65.88 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -173.3775 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00865155 RMS(Int)= 0.00637620 Iteration 2 RMS(Cart)= 0.00004332 RMS(Int)= 0.00637613 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637613 Iteration 1 RMS(Cart)= 0.00570047 RMS(Int)= 0.00420224 Iteration 2 RMS(Cart)= 0.00375720 RMS(Int)= 0.00464996 Iteration 3 RMS(Cart)= 0.00247644 RMS(Int)= 0.00534547 Iteration 4 RMS(Cart)= 0.00163231 RMS(Int)= 0.00591967 Iteration 5 RMS(Cart)= 0.00107594 RMS(Int)= 0.00633449 Iteration 6 RMS(Cart)= 0.00070923 RMS(Int)= 0.00662063 Iteration 7 RMS(Cart)= 0.00046750 RMS(Int)= 0.00681403 Iteration 8 RMS(Cart)= 0.00030817 RMS(Int)= 0.00694342 Iteration 9 RMS(Cart)= 0.00020314 RMS(Int)= 0.00702948 Iteration 10 RMS(Cart)= 0.00013391 RMS(Int)= 0.00708654 Iteration 11 RMS(Cart)= 0.00008827 RMS(Int)= 0.00712429 Iteration 12 RMS(Cart)= 0.00005819 RMS(Int)= 0.00714924 Iteration 13 RMS(Cart)= 0.00003836 RMS(Int)= 0.00716570 Iteration 14 RMS(Cart)= 0.00002528 RMS(Int)= 0.00717657 Iteration 15 RMS(Cart)= 0.00001667 RMS(Int)= 0.00718374 Iteration 16 RMS(Cart)= 0.00001099 RMS(Int)= 0.00718846 Iteration 17 RMS(Cart)= 0.00000724 RMS(Int)= 0.00719158 Iteration 18 RMS(Cart)= 0.00000477 RMS(Int)= 0.00719364 Iteration 19 RMS(Cart)= 0.00000315 RMS(Int)= 0.00719499 Iteration 20 RMS(Cart)= 0.00000207 RMS(Int)= 0.00719588 Iteration 21 RMS(Cart)= 0.00000137 RMS(Int)= 0.00719647 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00719686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561956 -0.175886 1.037633 2 6 0 0.617108 0.110183 0.104091 3 6 0 2.019423 -0.110149 0.709621 4 6 0 2.148346 0.175850 2.208056 5 1 0 3.179184 0.027805 2.538824 6 1 0 1.871573 1.206462 2.451097 7 1 0 1.514994 -0.485429 2.802085 8 1 0 -1.509544 -0.028193 0.513973 9 1 0 -0.548853 -1.206407 1.405986 10 1 0 -0.560292 0.485608 1.905791 11 1 0 2.300737 -1.160777 0.571064 12 1 0 2.745952 0.470125 0.133246 13 1 0 0.538547 -0.470022 -0.820013 14 1 0 0.525077 1.160829 -0.195620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530859 0.000000 3 C 2.602966 1.543276 0.000000 4 C 2.973104 2.603012 1.530922 0.000000 5 H 4.036235 3.535384 2.170266 1.092681 0.000000 6 H 3.135416 2.878185 2.188164 1.094456 1.762604 7 H 2.742778 2.905189 2.184877 1.091465 1.761319 8 H 1.092683 2.170208 3.535337 4.036299 5.107575 9 H 1.094454 2.188105 2.877976 3.135097 4.087158 10 H 1.091456 2.184797 2.905284 2.742997 3.820208 11 H 3.063121 2.160558 1.096429 2.118853 2.460990 12 H 3.489628 2.159256 1.093970 2.179121 2.483977 13 H 2.179099 1.093974 2.159233 3.489672 4.301463 14 H 2.118811 1.096428 2.160537 3.063144 3.975577 6 7 8 9 10 6 H 0.000000 7 H 1.764324 0.000000 8 H 4.087637 3.819993 0.000000 9 H 3.573885 2.593909 1.762612 0.000000 10 H 2.594408 2.460297 1.761315 1.764327 0.000000 11 H 3.053282 2.459867 3.975456 2.969738 3.560557 12 H 2.584408 3.090477 4.301456 3.909778 3.751453 13 H 3.909952 3.751438 2.483830 2.584526 3.090419 14 H 2.969890 3.560385 2.461093 3.053240 2.459650 11 12 13 14 11 H 0.000000 12 H 1.746351 0.000000 13 H 2.348947 2.581708 0.000000 14 H 3.021693 2.348938 1.746346 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2527816 5.1612331 4.0547807 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5777005868 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.87D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.001051 0.003500 -0.002476 Rot= 1.000000 -0.000266 0.000002 0.000616 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503960993 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466321 -0.006431725 -0.002224882 2 6 0.000335866 0.010315648 0.002645062 3 6 -0.002157843 -0.010311827 0.001561372 4 6 0.001942475 0.006429198 -0.001179369 5 1 0.000027220 0.000034491 -0.000024952 6 1 0.000142863 0.000027264 0.000458236 7 1 0.000061312 -0.000010431 -0.000456034 8 1 -0.000001271 -0.000034654 -0.000033318 9 1 -0.000428836 -0.000027764 0.000210221 10 1 0.000287239 0.000009862 -0.000354042 11 1 -0.000078090 -0.000120598 -0.001997320 12 1 0.000394970 0.000587701 0.001775061 13 1 -0.001565311 -0.000587703 0.000930546 14 1 0.001505727 0.000120538 -0.001310583 ------------------------------------------------------------------- Cartesian Forces: Max 0.010315648 RMS 0.002829230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005784737 RMS 0.001382602 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00289 0.01376 0.03316 0.03946 Eigenvalues --- 0.04074 0.04508 0.04617 0.04636 0.04724 Eigenvalues --- 0.07114 0.07327 0.10372 0.10508 0.12132 Eigenvalues --- 0.12322 0.13988 0.14629 0.15498 0.15798 Eigenvalues --- 0.21500 0.22007 0.28028 0.28830 0.30623 Eigenvalues --- 0.32370 0.32993 0.33148 0.33364 0.33459 Eigenvalues --- 0.33633 0.33799 0.34012 0.34206 0.34361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89976669D-04 EMin= 2.43417351D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01503030 RMS(Int)= 0.00019615 Iteration 2 RMS(Cart)= 0.00021144 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005924 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89290 0.00021 0.00000 -0.00027 -0.00027 2.89263 R2 2.06487 0.00001 0.00000 0.00003 0.00003 2.06490 R3 2.06822 0.00009 0.00000 -0.00023 -0.00023 2.06799 R4 2.06255 -0.00028 0.00000 -0.00022 -0.00022 2.06234 R5 2.91637 0.00084 0.00000 0.00357 0.00357 2.91994 R6 2.06731 -0.00036 0.00000 -0.00034 -0.00034 2.06697 R7 2.07195 0.00035 0.00000 -0.00013 -0.00013 2.07182 R8 2.89302 0.00022 0.00000 0.00029 0.00029 2.89331 R9 2.07195 0.00035 0.00000 0.00000 0.00000 2.07195 R10 2.06730 -0.00036 0.00000 -0.00036 -0.00036 2.06694 R11 2.06487 0.00001 0.00000 0.00029 0.00029 2.06516 R12 2.06822 0.00009 0.00000 -0.00034 -0.00034 2.06788 R13 2.06257 -0.00028 0.00000 -0.00024 -0.00024 2.06233 A1 1.92881 -0.00007 0.00000 -0.00158 -0.00158 1.92723 A2 1.95193 0.00080 0.00000 0.00145 0.00145 1.95338 A3 1.95048 -0.00065 0.00000 -0.00007 -0.00007 1.95041 A4 1.87439 -0.00028 0.00000 -0.00021 -0.00020 1.87418 A5 1.87612 0.00023 0.00000 0.00060 0.00060 1.87672 A6 1.87857 -0.00003 0.00000 -0.00020 -0.00020 1.87837 A7 2.01961 0.00120 0.00000 0.00397 0.00386 2.02347 A8 1.93982 -0.00369 0.00000 -0.02399 -0.02393 1.91589 A9 1.85575 0.00298 0.00000 0.02127 0.02127 1.87702 A10 1.89755 0.00085 0.00000 0.00207 0.00199 1.89954 A11 1.89688 -0.00142 0.00000 -0.00146 -0.00163 1.89524 A12 1.84552 0.00004 0.00000 -0.00149 -0.00135 1.84418 A13 2.01960 0.00120 0.00000 0.00470 0.00460 2.02420 A14 1.89690 -0.00142 0.00000 -0.00184 -0.00201 1.89489 A15 1.89759 0.00085 0.00000 0.00255 0.00248 1.90007 A16 1.85573 0.00298 0.00000 0.02069 0.02068 1.87641 A17 1.93978 -0.00368 0.00000 -0.02410 -0.02404 1.91574 A18 1.84553 0.00004 0.00000 -0.00176 -0.00162 1.84391 A19 1.92882 -0.00007 0.00000 -0.00184 -0.00184 1.92698 A20 1.95193 0.00080 0.00000 0.00210 0.00210 1.95403 A21 1.95050 -0.00065 0.00000 0.00008 0.00008 1.95058 A22 1.87437 -0.00028 0.00000 -0.00080 -0.00080 1.87357 A23 1.87612 0.00023 0.00000 0.00006 0.00006 1.87617 A24 1.87855 -0.00003 0.00000 0.00035 0.00035 1.87890 D1 -3.10574 0.00061 0.00000 0.00019 0.00021 -3.10553 D2 -0.93060 -0.00040 0.00000 -0.01423 -0.01416 -0.94476 D3 1.06965 -0.00053 0.00000 -0.01607 -0.01616 1.05349 D4 -1.01850 0.00073 0.00000 -0.00018 -0.00016 -1.01866 D5 1.15664 -0.00028 0.00000 -0.01460 -0.01453 1.14211 D6 -3.12629 -0.00040 0.00000 -0.01644 -0.01653 3.14036 D7 1.08897 0.00080 0.00000 0.00054 0.00056 1.08954 D8 -3.01907 -0.00021 0.00000 -0.01388 -0.01381 -3.03288 D9 -1.01882 -0.00034 0.00000 -0.01572 -0.01581 -1.03462 D10 -0.56549 -0.00578 0.00000 0.00000 0.00000 -0.56549 D11 1.51994 -0.00220 0.00000 0.02846 0.02845 1.54838 D12 -2.76229 -0.00245 0.00000 0.02676 0.02677 -2.73552 D13 -2.76233 -0.00245 0.00000 0.02757 0.02759 -2.73474 D14 -0.67690 0.00114 0.00000 0.05603 0.05604 -0.62087 D15 1.32406 0.00089 0.00000 0.05433 0.05436 1.37842 D16 1.51994 -0.00220 0.00000 0.02901 0.02899 1.54894 D17 -2.67781 0.00139 0.00000 0.05747 0.05744 -2.62038 D18 -0.67686 0.00114 0.00000 0.05577 0.05577 -0.62109 D19 -3.10611 0.00061 0.00000 0.00141 0.00143 -3.10468 D20 -1.01889 0.00073 0.00000 0.00054 0.00056 -1.01832 D21 1.08859 0.00080 0.00000 0.00252 0.00255 1.09114 D22 1.06927 -0.00053 0.00000 -0.01440 -0.01449 1.05478 D23 -3.12669 -0.00040 0.00000 -0.01527 -0.01536 3.14113 D24 -1.01922 -0.00034 0.00000 -0.01328 -0.01337 -1.03259 D25 -0.93096 -0.00040 0.00000 -0.01186 -0.01180 -0.94276 D26 1.15626 -0.00028 0.00000 -0.01273 -0.01267 1.14359 D27 -3.01945 -0.00021 0.00000 -0.01075 -0.01068 -3.03013 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.045482 0.001800 NO RMS Displacement 0.014988 0.001200 NO Predicted change in Energy=-1.989143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568332 -0.173642 1.035517 2 6 0 0.614670 0.110648 0.106660 3 6 0 2.018502 -0.110333 0.713259 4 6 0 2.153972 0.173867 2.211613 5 1 0 3.186954 0.025117 2.535822 6 1 0 1.879385 1.203791 2.459201 7 1 0 1.524329 -0.488919 2.807669 8 1 0 -1.512797 -0.024362 0.506660 9 1 0 -0.559586 -1.203819 1.404607 10 1 0 -0.569344 0.488220 1.903252 11 1 0 2.309969 -1.154285 0.547818 12 1 0 2.743145 0.490171 0.155910 13 1 0 0.524146 -0.490750 -0.802467 14 1 0 0.535280 1.154297 -0.219688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530715 0.000000 3 C 2.607598 1.545166 0.000000 4 C 2.985783 2.608500 1.531074 0.000000 5 H 4.048777 3.539037 2.169185 1.092836 0.000000 6 H 3.148892 2.885986 2.189656 1.094277 1.762067 7 H 2.760282 2.912458 2.184968 1.091337 1.761378 8 H 1.092698 2.168950 3.538381 4.048623 5.119336 9 H 1.094335 2.188919 2.884477 3.148440 4.102011 10 H 1.091342 2.184535 2.910548 2.758686 3.837236 11 H 3.079631 2.160721 1.096431 2.134605 2.472297 12 H 3.490019 2.162606 1.093778 2.161733 2.465202 13 H 2.161538 1.093794 2.162231 3.490377 4.301260 14 H 2.134695 1.096362 2.160931 3.081012 3.987387 6 7 8 9 10 6 H 0.000000 7 H 1.764303 0.000000 8 H 4.102155 3.838566 0.000000 9 H 3.585713 2.611966 1.762396 0.000000 10 H 2.611014 2.481177 1.761622 1.764012 0.000000 11 H 3.065830 2.483317 3.986472 2.995143 3.581265 12 H 2.561344 3.078303 4.301257 3.916232 3.745102 13 H 3.917477 3.746125 2.465860 2.560101 3.078151 14 H 2.997585 3.583751 2.472132 3.065579 2.484095 11 12 13 14 11 H 0.000000 12 H 1.745128 0.000000 13 H 2.335105 2.608572 0.000000 14 H 3.011335 2.335980 1.745261 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2903812 5.1255136 4.0360597 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4439770938 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.93D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.001069 0.001948 0.002054 Rot= 1.000000 -0.000140 0.000018 0.000315 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504161452 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090344 -0.003988916 -0.001261258 2 6 0.000615328 0.007558744 0.001454565 3 6 -0.001377645 -0.007612820 0.000643247 4 6 0.001118543 0.003925368 -0.000855655 5 1 -0.000080517 0.000003031 -0.000007901 6 1 -0.000047073 0.000017039 -0.000007850 7 1 -0.000046869 -0.000010023 0.000005835 8 1 -0.000019981 -0.000011615 0.000049549 9 1 -0.000024506 0.000000598 -0.000001442 10 1 -0.000021395 0.000045544 0.000008055 11 1 0.000029627 0.000087366 -0.000040057 12 1 -0.000041054 0.000073949 0.000024672 13 1 -0.000020619 -0.000036037 0.000033380 14 1 0.000006505 -0.000052227 -0.000045140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007612820 RMS 0.001920076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003661142 RMS 0.000784666 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-1.99D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 9.3113D-01 4.2619D-01 Trust test= 1.01D+00 RLast= 1.42D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00291 0.01317 0.03322 0.03946 Eigenvalues --- 0.04078 0.04508 0.04616 0.04638 0.04727 Eigenvalues --- 0.07115 0.07339 0.10380 0.10603 0.12132 Eigenvalues --- 0.12326 0.14005 0.14736 0.15456 0.15805 Eigenvalues --- 0.21492 0.22157 0.28051 0.28832 0.30661 Eigenvalues --- 0.32383 0.32995 0.33150 0.33363 0.33465 Eigenvalues --- 0.33632 0.33805 0.34029 0.34225 0.34368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28541742D-06 EMin= 2.43531325D-03 Quartic linear search produced a step of 0.03225. Iteration 1 RMS(Cart)= 0.00151213 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89263 0.00012 -0.00001 0.00047 0.00046 2.89309 R2 2.06490 -0.00001 0.00000 -0.00000 -0.00000 2.06490 R3 2.06799 -0.00000 -0.00001 -0.00004 -0.00005 2.06794 R4 2.06234 0.00003 -0.00001 0.00013 0.00013 2.06246 R5 2.91994 0.00001 0.00012 0.00011 0.00022 2.92016 R6 2.06697 -0.00001 -0.00001 0.00004 0.00002 2.06700 R7 2.07182 -0.00004 -0.00000 -0.00025 -0.00025 2.07157 R8 2.89331 -0.00003 0.00001 -0.00006 -0.00005 2.89327 R9 2.07195 -0.00007 0.00000 -0.00035 -0.00035 2.07160 R10 2.06694 0.00000 -0.00001 0.00006 0.00005 2.06699 R11 2.06516 -0.00008 0.00001 -0.00027 -0.00026 2.06490 R12 2.06788 0.00003 -0.00001 0.00007 0.00006 2.06795 R13 2.06233 0.00004 -0.00001 0.00016 0.00015 2.06248 A1 1.92723 0.00007 -0.00005 0.00047 0.00041 1.92765 A2 1.95338 0.00002 0.00005 -0.00004 0.00001 1.95339 A3 1.95041 -0.00002 -0.00000 0.00001 0.00001 1.95042 A4 1.87418 -0.00004 -0.00001 -0.00020 -0.00020 1.87398 A5 1.87672 -0.00004 0.00002 -0.00045 -0.00043 1.87629 A6 1.87837 0.00001 -0.00001 0.00017 0.00017 1.87854 A7 2.02347 -0.00003 0.00012 -0.00040 -0.00028 2.02319 A8 1.91589 -0.00142 -0.00077 -0.00018 -0.00095 1.91494 A9 1.87702 0.00145 0.00069 0.00013 0.00082 1.87784 A10 1.89954 0.00006 0.00006 -0.00031 -0.00025 1.89929 A11 1.89524 -0.00001 -0.00005 0.00071 0.00065 1.89589 A12 1.84418 -0.00002 -0.00004 0.00011 0.00007 1.84425 A13 2.02420 -0.00013 0.00015 -0.00105 -0.00090 2.02330 A14 1.89489 0.00003 -0.00006 0.00104 0.00097 1.89586 A15 1.90007 0.00007 0.00008 -0.00075 -0.00068 1.89939 A16 1.87641 0.00148 0.00067 0.00062 0.00128 1.87770 A17 1.91574 -0.00138 -0.00078 -0.00003 -0.00080 1.91494 A18 1.84391 -0.00003 -0.00005 0.00034 0.00029 1.84420 A19 1.92698 0.00004 -0.00006 0.00067 0.00061 1.92759 A20 1.95403 -0.00003 0.00007 -0.00064 -0.00057 1.95346 A21 1.95058 -0.00003 0.00000 -0.00015 -0.00015 1.95043 A22 1.87357 0.00002 -0.00003 0.00040 0.00038 1.87395 A23 1.87617 0.00000 0.00000 0.00012 0.00012 1.87629 A24 1.87890 0.00000 0.00001 -0.00038 -0.00037 1.87853 D1 -3.10553 0.00073 0.00001 0.00265 0.00266 -3.10288 D2 -0.94476 -0.00038 -0.00046 0.00178 0.00133 -0.94343 D3 1.05349 -0.00035 -0.00052 0.00189 0.00137 1.05486 D4 -1.01866 0.00073 -0.00001 0.00269 0.00269 -1.01598 D5 1.14211 -0.00038 -0.00047 0.00183 0.00136 1.14347 D6 3.14036 -0.00035 -0.00053 0.00194 0.00140 -3.14142 D7 1.08954 0.00074 0.00002 0.00290 0.00292 1.09245 D8 -3.03288 -0.00036 -0.00045 0.00203 0.00159 -3.03129 D9 -1.03462 -0.00034 -0.00051 0.00214 0.00163 -1.03300 D10 -0.56549 -0.00366 0.00000 0.00000 0.00000 -0.56549 D11 1.54838 -0.00179 0.00092 0.00089 0.00181 1.55019 D12 -2.73552 -0.00178 0.00086 0.00144 0.00230 -2.73321 D13 -2.73474 -0.00179 0.00089 0.00079 0.00168 -2.73306 D14 -0.62087 0.00008 0.00181 0.00168 0.00348 -0.61738 D15 1.37842 0.00009 0.00175 0.00223 0.00398 1.38240 D16 1.54894 -0.00179 0.00094 0.00045 0.00138 1.55032 D17 -2.62038 0.00008 0.00185 0.00134 0.00319 -2.61718 D18 -0.62109 0.00009 0.00180 0.00189 0.00369 -0.61740 D19 -3.10468 0.00074 0.00005 0.00102 0.00107 -3.10361 D20 -1.01832 0.00077 0.00002 0.00156 0.00158 -1.01674 D21 1.09114 0.00073 0.00008 0.00052 0.00060 1.09174 D22 1.05478 -0.00035 -0.00047 -0.00010 -0.00057 1.05420 D23 3.14113 -0.00032 -0.00050 0.00044 -0.00006 3.14108 D24 -1.03259 -0.00036 -0.00043 -0.00060 -0.00104 -1.03363 D25 -0.94276 -0.00041 -0.00038 -0.00081 -0.00119 -0.94396 D26 1.14359 -0.00038 -0.00041 -0.00027 -0.00068 1.14292 D27 -3.03013 -0.00042 -0.00034 -0.00132 -0.00166 -3.03179 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004377 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-8.227195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567896 -0.172978 1.036078 2 6 0 0.615002 0.111114 0.106627 3 6 0 2.018935 -0.110953 0.712893 4 6 0 2.153549 0.172931 2.211360 5 1 0 3.186173 0.024931 2.536581 6 1 0 1.877575 1.202610 2.458573 7 1 0 1.523604 -0.490218 2.806838 8 1 0 -1.512738 -0.025732 0.507330 9 1 0 -0.558016 -1.202493 1.406906 10 1 0 -0.569810 0.490536 1.902633 11 1 0 2.311402 -1.154179 0.545877 12 1 0 2.742936 0.491418 0.156672 13 1 0 0.523567 -0.491307 -0.801748 14 1 0 0.536012 1.154320 -0.220785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530959 0.000000 3 C 2.607679 1.545283 0.000000 4 C 2.984494 2.607844 1.531050 0.000000 5 H 4.047679 3.538788 2.169503 1.092696 0.000000 6 H 3.145801 2.883940 2.189254 1.094311 1.762226 7 H 2.758732 2.911751 2.184902 1.091416 1.761406 8 H 1.092696 2.169463 3.538678 4.047821 5.118612 9 H 1.094308 2.189123 2.883365 3.145079 4.098986 10 H 1.091408 2.184807 2.911850 2.759143 3.837458 11 H 3.081137 2.161406 1.096244 2.135409 2.473545 12 H 3.489467 2.162229 1.093805 2.161146 2.465367 13 H 2.161071 1.093808 2.162159 3.489538 4.301210 14 H 2.135425 1.096229 2.161419 3.081376 3.987723 6 7 8 9 10 6 H 0.000000 7 H 1.764157 0.000000 8 H 4.100050 3.837038 0.000000 9 H 3.580870 2.607736 1.762242 0.000000 10 H 2.608796 2.482307 1.761396 1.764151 0.000000 11 H 3.066117 2.484636 3.987345 2.996208 3.584307 12 H 2.559959 3.077947 4.301298 3.915189 3.744685 13 H 3.915660 3.744591 2.465154 2.560031 3.077851 14 H 2.996846 3.584179 2.473874 3.066079 2.484423 11 12 13 14 11 H 0.000000 12 H 1.745191 0.000000 13 H 2.334918 2.609581 0.000000 14 H 3.011469 2.335042 1.745211 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2841387 5.1286010 4.0373794 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4491144907 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.93D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000145 0.000497 0.000045 Rot= 1.000000 -0.000050 -0.000018 0.000106 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.504162234 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070575 -0.003832365 -0.001252756 2 6 0.000504137 0.007143510 0.001456174 3 6 -0.001392548 -0.007157447 0.000628717 4 6 0.000960929 0.003834451 -0.000813726 5 1 -0.000000879 -0.000000429 -0.000001756 6 1 0.000003485 -0.000001011 -0.000000195 7 1 0.000004037 0.000003784 -0.000002611 8 1 0.000000828 0.000000912 0.000000965 9 1 -0.000004329 -0.000000186 -0.000003075 10 1 -0.000001762 -0.000003410 0.000000834 11 1 -0.000002864 0.000002847 -0.000004395 12 1 -0.000002846 0.000001887 -0.000004091 13 1 0.000002547 0.000004192 -0.000004429 14 1 -0.000000162 0.000003265 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.007157447 RMS 0.001822596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585250 RMS 0.000767447 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 92 out of 101 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= -7.82D-07 DEPred=-8.23D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.09D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00296 0.01331 0.03299 0.03939 Eigenvalues --- 0.04088 0.04482 0.04621 0.04639 0.04738 Eigenvalues --- 0.07114 0.07333 0.10381 0.10602 0.12130 Eigenvalues --- 0.12322 0.14003 0.14812 0.15494 0.15808 Eigenvalues --- 0.21444 0.22465 0.28104 0.28723 0.30741 Eigenvalues --- 0.32358 0.32988 0.33151 0.33327 0.33475 Eigenvalues --- 0.33630 0.33816 0.34064 0.34220 0.34445 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.96784087D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91894 0.08106 Iteration 1 RMS(Cart)= 0.00028610 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89309 0.00001 -0.00004 0.00004 0.00000 2.89310 R2 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R3 2.06794 -0.00000 0.00000 -0.00001 -0.00000 2.06794 R4 2.06246 -0.00000 -0.00001 0.00000 -0.00001 2.06246 R5 2.92016 0.00001 -0.00002 0.00003 0.00001 2.92018 R6 2.06700 0.00000 -0.00000 0.00001 0.00001 2.06700 R7 2.07157 0.00000 0.00002 -0.00000 0.00002 2.07159 R8 2.89327 -0.00000 0.00000 -0.00003 -0.00002 2.89324 R9 2.07160 -0.00000 0.00003 -0.00003 -0.00000 2.07160 R10 2.06699 0.00000 -0.00000 0.00001 0.00000 2.06700 R11 2.06490 -0.00000 0.00002 -0.00003 -0.00001 2.06489 R12 2.06795 -0.00000 -0.00001 0.00000 -0.00000 2.06795 R13 2.06248 -0.00001 -0.00001 -0.00000 -0.00001 2.06246 A1 1.92765 -0.00000 -0.00003 -0.00003 -0.00006 1.92758 A2 1.95339 0.00000 -0.00000 0.00005 0.00005 1.95344 A3 1.95042 0.00000 -0.00000 0.00004 0.00004 1.95046 A4 1.87398 -0.00000 0.00002 -0.00005 -0.00003 1.87395 A5 1.87629 -0.00000 0.00003 -0.00004 -0.00001 1.87628 A6 1.87854 -0.00000 -0.00001 0.00003 0.00002 1.87856 A7 2.02319 0.00004 0.00002 0.00015 0.00018 2.02337 A8 1.91494 -0.00140 0.00008 -0.00004 0.00004 1.91498 A9 1.87784 0.00139 -0.00007 0.00000 -0.00006 1.87777 A10 1.89929 0.00004 0.00002 -0.00006 -0.00004 1.89926 A11 1.89589 -0.00005 -0.00005 -0.00003 -0.00008 1.89581 A12 1.84425 -0.00001 -0.00001 -0.00005 -0.00005 1.84419 A13 2.02330 0.00003 0.00007 0.00000 0.00008 2.02338 A14 1.89586 -0.00004 -0.00008 0.00005 -0.00003 1.89583 A15 1.89939 0.00005 0.00005 -0.00014 -0.00009 1.89930 A16 1.87770 0.00140 -0.00010 0.00013 0.00003 1.87772 A17 1.91494 -0.00140 0.00007 -0.00005 0.00002 1.91496 A18 1.84420 -0.00001 -0.00002 0.00001 -0.00001 1.84419 A19 1.92759 -0.00000 -0.00005 0.00005 -0.00000 1.92759 A20 1.95346 -0.00000 0.00005 -0.00005 -0.00000 1.95346 A21 1.95043 0.00000 0.00001 0.00001 0.00002 1.95045 A22 1.87395 -0.00000 -0.00003 0.00002 -0.00001 1.87394 A23 1.87629 -0.00000 -0.00001 0.00001 0.00000 1.87629 A24 1.87853 -0.00000 0.00003 -0.00003 -0.00000 1.87853 D1 -3.10288 0.00070 -0.00022 -0.00035 -0.00057 -3.10344 D2 -0.94343 -0.00036 -0.00011 -0.00034 -0.00045 -0.94388 D3 1.05486 -0.00034 -0.00011 -0.00042 -0.00053 1.05433 D4 -1.01598 0.00070 -0.00022 -0.00040 -0.00062 -1.01659 D5 1.14347 -0.00036 -0.00011 -0.00039 -0.00050 1.14297 D6 -3.14142 -0.00034 -0.00011 -0.00047 -0.00058 3.14118 D7 1.09245 0.00070 -0.00024 -0.00030 -0.00054 1.09191 D8 -3.03129 -0.00036 -0.00013 -0.00029 -0.00042 -3.03171 D9 -1.03300 -0.00034 -0.00013 -0.00037 -0.00050 -1.03350 D10 -0.56549 -0.00359 -0.00000 0.00000 -0.00000 -0.56549 D11 1.55019 -0.00176 -0.00015 0.00021 0.00006 1.55025 D12 -2.73321 -0.00178 -0.00019 0.00017 -0.00001 -2.73323 D13 -2.73306 -0.00178 -0.00014 -0.00002 -0.00015 -2.73321 D14 -0.61738 0.00004 -0.00028 0.00019 -0.00009 -0.61747 D15 1.38240 0.00003 -0.00032 0.00016 -0.00016 1.38224 D16 1.55032 -0.00177 -0.00011 0.00008 -0.00003 1.55030 D17 -2.61718 0.00005 -0.00026 0.00029 0.00004 -2.61715 D18 -0.61740 0.00004 -0.00030 0.00026 -0.00004 -0.61744 D19 -3.10361 0.00070 -0.00009 -0.00020 -0.00028 -3.10390 D20 -1.01674 0.00070 -0.00013 -0.00018 -0.00031 -1.01705 D21 1.09174 0.00070 -0.00005 -0.00025 -0.00030 1.09144 D22 1.05420 -0.00034 0.00005 -0.00036 -0.00031 1.05389 D23 3.14108 -0.00034 0.00000 -0.00034 -0.00034 3.14074 D24 -1.03363 -0.00034 0.00008 -0.00041 -0.00033 -1.03396 D25 -0.94396 -0.00036 0.00010 -0.00043 -0.00033 -0.94428 D26 1.14292 -0.00037 0.00005 -0.00041 -0.00035 1.14257 D27 -3.03179 -0.00036 0.00013 -0.00048 -0.00034 -3.03213 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.115667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5453 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.531 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0943 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.446 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9212 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7508 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3711 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5033 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9204 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.7181 -DE/DX = -0.0014 ! ! A9 A(1,2,14) 107.5921 -DE/DX = 0.0014 ! ! A10 A(3,2,13) 108.8215 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6266 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6676 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.9265 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6247 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8271 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.5841 -DE/DX = 0.0014 ! ! A17 A(4,3,12) 109.7179 -DE/DX = -0.0014 ! ! A18 A(11,3,12) 105.665 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.4428 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9251 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7515 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3695 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5036 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6321 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.7817 -DE/DX = 0.0007 ! ! D2 D(8,1,2,13) -54.0544 -DE/DX = -0.0004 ! ! D3 D(8,1,2,14) 60.4392 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -58.2112 -DE/DX = 0.0007 ! ! D5 D(9,1,2,13) 65.5161 -DE/DX = -0.0004 ! ! D6 D(9,1,2,14) 180.0098 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 62.5928 -DE/DX = 0.0007 ! ! D8 D(10,1,2,13) -173.6799 -DE/DX = -0.0004 ! ! D9 D(10,1,2,14) -59.1863 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -32.4001 -DE/DX = -0.0036 ! ! D11 D(1,2,3,11) 88.8193 -DE/DX = -0.0018 ! ! D12 D(1,2,3,12) -156.6017 -DE/DX = -0.0018 ! ! D13 D(13,2,3,4) -156.5928 -DE/DX = -0.0018 ! ! D14 D(13,2,3,11) -35.3734 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 79.2057 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 88.827 -DE/DX = -0.0018 ! ! D17 D(14,2,3,11) -149.9536 -DE/DX = 0.0001 ! ! D18 D(14,2,3,12) -35.3746 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -177.8239 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -58.2549 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 62.5519 -DE/DX = 0.0007 ! ! D22 D(11,3,4,5) 60.4015 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) 179.9704 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -59.2227 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -54.0846 -DE/DX = -0.0004 ! ! D26 D(12,3,4,6) 65.4843 -DE/DX = -0.0004 ! ! D27 D(12,3,4,7) -173.7088 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00857999 RMS(Int)= 0.00637608 Iteration 2 RMS(Cart)= 0.00004341 RMS(Int)= 0.00637601 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637601 Iteration 1 RMS(Cart)= 0.00565291 RMS(Int)= 0.00420222 Iteration 2 RMS(Cart)= 0.00372562 RMS(Int)= 0.00464996 Iteration 3 RMS(Cart)= 0.00245554 RMS(Int)= 0.00534548 Iteration 4 RMS(Cart)= 0.00161850 RMS(Int)= 0.00591967 Iteration 5 RMS(Cart)= 0.00106683 RMS(Int)= 0.00633449 Iteration 6 RMS(Cart)= 0.00070322 RMS(Int)= 0.00662063 Iteration 7 RMS(Cart)= 0.00046354 RMS(Int)= 0.00681403 Iteration 8 RMS(Cart)= 0.00030556 RMS(Int)= 0.00694342 Iteration 9 RMS(Cart)= 0.00020142 RMS(Int)= 0.00702949 Iteration 10 RMS(Cart)= 0.00013278 RMS(Int)= 0.00708655 Iteration 11 RMS(Cart)= 0.00008753 RMS(Int)= 0.00712430 Iteration 12 RMS(Cart)= 0.00005770 RMS(Int)= 0.00714924 Iteration 13 RMS(Cart)= 0.00003803 RMS(Int)= 0.00716571 Iteration 14 RMS(Cart)= 0.00002507 RMS(Int)= 0.00717658 Iteration 15 RMS(Cart)= 0.00001653 RMS(Int)= 0.00718374 Iteration 16 RMS(Cart)= 0.00001089 RMS(Int)= 0.00718847 Iteration 17 RMS(Cart)= 0.00000718 RMS(Int)= 0.00719159 Iteration 18 RMS(Cart)= 0.00000473 RMS(Int)= 0.00719364 Iteration 19 RMS(Cart)= 0.00000312 RMS(Int)= 0.00719500 Iteration 20 RMS(Cart)= 0.00000206 RMS(Int)= 0.00719589 Iteration 21 RMS(Cart)= 0.00000136 RMS(Int)= 0.00719648 Iteration 22 RMS(Cart)= 0.00000089 RMS(Int)= 0.00719687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560972 -0.158699 1.043121 2 6 0 0.616440 0.097116 0.098560 3 6 0 2.023895 -0.097052 0.706311 4 6 0 2.143685 0.158662 2.211113 5 1 0 3.176472 0.021401 2.540502 6 1 0 1.848764 1.178405 2.477073 7 1 0 1.521031 -0.526848 2.788722 8 1 0 -1.508907 -0.021881 0.517103 9 1 0 -0.552032 -1.178332 1.440424 10 1 0 -0.554762 0.527053 1.892209 11 1 0 2.334118 -1.136435 0.547483 12 1 0 2.736907 0.513495 0.144813 13 1 0 0.536318 -0.513393 -0.805486 14 1 0 0.519338 1.136509 -0.236114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530992 0.000000 3 C 2.607447 1.545314 0.000000 4 C 2.963122 2.607517 1.531068 0.000000 5 H 4.030270 3.538726 2.169498 1.092697 0.000000 6 H 3.106588 2.888794 2.189306 1.094344 1.762240 7 H 2.741787 2.905957 2.184956 1.091445 1.761441 8 H 1.092701 2.169432 3.538664 4.030347 5.103802 9 H 1.094340 2.189222 2.888510 3.106188 4.068326 10 H 1.091441 2.184888 2.906086 2.742085 3.820743 11 H 3.095670 2.161851 1.096259 2.116887 2.454032 12 H 3.483505 2.161456 1.093815 2.178856 2.484894 13 H 2.178807 1.093819 2.161425 3.483556 4.295586 14 H 2.116855 1.096255 2.161835 3.095741 4.001678 6 7 8 9 10 6 H 0.000000 7 H 1.764206 0.000000 8 H 4.068921 3.820441 0.000000 9 H 3.520322 2.557329 1.762246 0.000000 10 H 2.557980 2.494667 1.761430 1.764215 0.000000 11 H 3.052437 2.460865 4.001500 3.021418 3.594595 12 H 2.582700 3.090456 4.295598 3.918929 3.726750 13 H 3.919169 3.726684 2.484707 2.582782 3.090395 14 H 3.021673 3.594409 2.454176 3.052393 2.460668 11 12 13 14 11 H 0.000000 12 H 1.745466 0.000000 13 H 2.334693 2.607712 0.000000 14 H 3.012263 2.334709 1.745466 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1984853 5.1825908 4.0477952 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5488652605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.45D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000960 0.003480 -0.002179 Rot= 1.000000 -0.000263 -0.000001 0.000625 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503288225 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468894 -0.006664335 -0.002029702 2 6 0.000294330 0.010738910 0.002415846 3 6 -0.001959606 -0.010735819 0.001436674 4 6 0.001801248 0.006662934 -0.001050967 5 1 0.000023611 0.000030465 -0.000020125 6 1 0.000153830 0.000005606 0.000456121 7 1 0.000053191 -0.000001186 -0.000451202 8 1 -0.000001898 -0.000030911 -0.000027533 9 1 -0.000435483 -0.000007316 0.000202615 10 1 0.000289270 -0.000000965 -0.000344045 11 1 -0.000068471 -0.000068842 -0.002013329 12 1 0.000378383 0.000566816 0.001797795 13 1 -0.001569677 -0.000565234 0.000957322 14 1 0.001510167 0.000069877 -0.001329469 ------------------------------------------------------------------- Cartesian Forces: Max 0.010738910 RMS 0.002912586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005899082 RMS 0.001406193 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00296 0.01332 0.03291 0.03939 Eigenvalues --- 0.04088 0.04482 0.04621 0.04639 0.04740 Eigenvalues --- 0.07115 0.07326 0.10374 0.10602 0.12131 Eigenvalues --- 0.12321 0.13986 0.14813 0.15497 0.15802 Eigenvalues --- 0.21452 0.22439 0.28097 0.28725 0.30740 Eigenvalues --- 0.32357 0.32989 0.33151 0.33327 0.33473 Eigenvalues --- 0.33629 0.33812 0.34063 0.34217 0.34449 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.09161809D-04 EMin= 2.44685462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01590533 RMS(Int)= 0.00021982 Iteration 2 RMS(Cart)= 0.00023834 RMS(Int)= 0.00006607 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006607 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89315 0.00024 0.00000 0.00051 0.00051 2.89366 R2 2.06491 0.00001 0.00000 0.00001 0.00001 2.06491 R3 2.06800 0.00008 0.00000 -0.00035 -0.00035 2.06765 R4 2.06253 -0.00027 0.00000 -0.00006 -0.00006 2.06246 R5 2.92022 0.00085 0.00000 0.00400 0.00400 2.92422 R6 2.06702 -0.00036 0.00000 -0.00028 -0.00028 2.06674 R7 2.07162 0.00034 0.00000 -0.00033 -0.00033 2.07129 R8 2.89330 0.00023 0.00000 0.00008 0.00008 2.89337 R9 2.07163 0.00034 0.00000 -0.00053 -0.00053 2.07110 R10 2.06701 -0.00036 0.00000 -0.00028 -0.00028 2.06673 R11 2.06490 0.00001 0.00000 -0.00015 -0.00015 2.06474 R12 2.06801 0.00008 0.00000 -0.00029 -0.00029 2.06772 R13 2.06253 -0.00027 0.00000 -0.00013 -0.00013 2.06240 A1 1.92756 -0.00007 0.00000 -0.00157 -0.00157 1.92598 A2 1.95346 0.00080 0.00000 0.00196 0.00195 1.95541 A3 1.95046 -0.00065 0.00000 0.00022 0.00022 1.95068 A4 1.87394 -0.00028 0.00000 -0.00079 -0.00078 1.87315 A5 1.87629 0.00022 0.00000 -0.00009 -0.00009 1.87620 A6 1.87856 -0.00003 0.00000 0.00020 0.00020 1.87876 A7 2.02284 0.00120 0.00000 0.00511 0.00499 2.02783 A8 1.93941 -0.00373 0.00000 -0.02483 -0.02477 1.91465 A9 1.85319 0.00303 0.00000 0.02149 0.02148 1.87467 A10 1.89825 0.00087 0.00000 0.00181 0.00174 1.89999 A11 1.89639 -0.00143 0.00000 -0.00134 -0.00154 1.89485 A12 1.84459 0.00003 0.00000 -0.00194 -0.00179 1.84280 A13 2.02285 0.00120 0.00000 0.00410 0.00397 2.02682 A14 1.89641 -0.00143 0.00000 -0.00089 -0.00108 1.89533 A15 1.89830 0.00087 0.00000 0.00134 0.00125 1.89955 A16 1.85314 0.00303 0.00000 0.02236 0.02235 1.87549 A17 1.93939 -0.00373 0.00000 -0.02489 -0.02484 1.91456 A18 1.84459 0.00003 0.00000 -0.00153 -0.00137 1.84321 A19 1.92756 -0.00007 0.00000 -0.00101 -0.00101 1.92655 A20 1.95348 0.00080 0.00000 0.00133 0.00133 1.95481 A21 1.95045 -0.00065 0.00000 -0.00001 -0.00001 1.95044 A22 1.87393 -0.00028 0.00000 -0.00041 -0.00041 1.87352 A23 1.87631 0.00023 0.00000 0.00023 0.00023 1.87654 A24 1.87853 -0.00003 0.00000 -0.00017 -0.00017 1.87836 D1 -3.11574 0.00063 0.00000 -0.00113 -0.00110 -3.11684 D2 -0.93738 -0.00042 0.00000 -0.01586 -0.01579 -0.95317 D3 1.06013 -0.00054 0.00000 -0.01847 -0.01857 1.04157 D4 -1.02891 0.00075 0.00000 -0.00190 -0.00187 -1.03078 D5 1.14945 -0.00030 0.00000 -0.01663 -0.01656 1.13289 D6 -3.13622 -0.00042 0.00000 -0.01923 -0.01934 3.12763 D7 1.07961 0.00082 0.00000 -0.00010 -0.00007 1.07954 D8 -3.02521 -0.00023 0.00000 -0.01484 -0.01476 -3.03998 D9 -1.02770 -0.00035 0.00000 -0.01744 -0.01754 -1.04524 D10 -0.50266 -0.00590 0.00000 0.00000 0.00000 -0.50266 D11 1.58120 -0.00225 0.00000 0.03096 0.03095 1.61215 D12 -2.70204 -0.00251 0.00000 0.02939 0.02941 -2.67262 D13 -2.70202 -0.00250 0.00000 0.02813 0.02815 -2.67387 D14 -0.61817 0.00114 0.00000 0.05910 0.05910 -0.55907 D15 1.38179 0.00089 0.00000 0.05753 0.05756 1.43935 D16 1.58124 -0.00225 0.00000 0.03017 0.03016 1.61140 D17 -2.61809 0.00140 0.00000 0.06114 0.06111 -2.55698 D18 -0.61813 0.00115 0.00000 0.05957 0.05957 -0.55857 D19 -3.11619 0.00063 0.00000 0.00018 0.00020 -3.11599 D20 -1.02936 0.00075 0.00000 -0.00014 -0.00012 -1.02948 D21 1.07914 0.00082 0.00000 0.00057 0.00059 1.07974 D22 1.05969 -0.00054 0.00000 -0.01774 -0.01785 1.04184 D23 -3.13666 -0.00042 0.00000 -0.01807 -0.01817 3.12835 D24 -1.02816 -0.00035 0.00000 -0.01735 -0.01745 -1.04562 D25 -0.93779 -0.00042 0.00000 -0.01607 -0.01599 -0.95377 D26 1.14905 -0.00030 0.00000 -0.01639 -0.01631 1.13274 D27 -3.02564 -0.00023 0.00000 -0.01568 -0.01559 -3.04123 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.047238 0.001800 NO RMS Displacement 0.015856 0.001200 NO Predicted change in Energy=-2.093112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567951 -0.156529 1.041167 2 6 0 0.614358 0.097175 0.101732 3 6 0 2.023844 -0.097847 0.709889 4 6 0 2.150114 0.156448 2.214443 5 1 0 3.184347 0.017709 2.538361 6 1 0 1.857881 1.175902 2.483826 7 1 0 1.529564 -0.529211 2.794006 8 1 0 -1.512407 -0.016567 0.509740 9 1 0 -0.565452 -1.176137 1.438110 10 1 0 -0.564486 0.529082 1.890341 11 1 0 2.345757 -1.128584 0.522486 12 1 0 2.732709 0.534887 0.168353 13 1 0 0.521898 -0.534594 -0.786208 14 1 0 0.530117 1.128265 -0.260412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531260 0.000000 3 C 2.613540 1.547430 0.000000 4 C 2.976979 2.612586 1.531108 0.000000 5 H 4.043722 3.542361 2.168739 1.092616 0.000000 6 H 3.121105 2.895579 2.190168 1.094192 1.761789 7 H 2.758787 2.911753 2.184933 1.091378 1.761472 8 H 1.092704 2.168533 3.542844 4.043514 5.116247 9 H 1.094153 2.190703 2.897839 3.122944 4.086174 10 H 1.091407 2.185255 2.913067 2.759158 3.838643 11 H 3.115062 2.162698 1.095977 2.133612 2.465963 12 H 3.483420 2.164126 1.093665 2.160814 2.467466 13 H 2.161019 1.093672 2.164462 3.483178 4.294931 14 H 2.133203 1.096080 2.162419 3.113474 4.013901 6 7 8 9 10 6 H 0.000000 7 H 1.763920 0.000000 8 H 4.083851 3.838524 0.000000 9 H 3.535273 2.577996 1.761589 0.000000 10 H 2.576521 2.514287 1.761348 1.764166 0.000000 11 H 3.065214 2.487012 4.015243 3.052175 3.617789 12 H 2.556882 3.077973 4.294375 3.926545 3.719781 13 H 3.924764 3.719322 2.467029 2.557636 3.078238 14 H 3.048945 3.616018 2.464890 3.065211 2.486547 11 12 13 14 11 H 0.000000 12 H 1.744212 0.000000 13 H 2.322060 2.634893 0.000000 14 H 3.000474 2.321066 1.744027 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2355894 5.1437668 4.0274466 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4009762953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.50D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000805 0.001560 0.002318 Rot= 1.000000 -0.000104 -0.000015 0.000346 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503494686 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004918 -0.004005342 -0.001162000 2 6 0.000413460 0.007606687 0.001280069 3 6 -0.001339562 -0.007483315 0.000533918 4 6 0.000772048 0.004022945 -0.000748570 5 1 0.000054351 -0.000008839 0.000010479 6 1 -0.000000461 -0.000006021 -0.000001735 7 1 -0.000002032 -0.000033681 0.000011465 8 1 -0.000006417 0.000004684 -0.000011059 9 1 0.000057506 -0.000005634 0.000026189 10 1 0.000024567 -0.000004247 0.000004036 11 1 0.000017022 -0.000037134 -0.000013457 12 1 0.000015756 0.000008860 0.000041511 13 1 -0.000030255 -0.000048866 0.000047337 14 1 0.000019098 -0.000010096 -0.000018182 ------------------------------------------------------------------- Cartesian Forces: Max 0.007606687 RMS 0.001905530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003672186 RMS 0.000787442 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-04 DEPred=-2.09D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 9.3113D-01 4.5867D-01 Trust test= 9.86D-01 RLast= 1.53D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00300 0.01311 0.03298 0.03937 Eigenvalues --- 0.04093 0.04480 0.04622 0.04640 0.04741 Eigenvalues --- 0.07103 0.07341 0.10380 0.10542 0.12130 Eigenvalues --- 0.12322 0.14012 0.14857 0.15460 0.15808 Eigenvalues --- 0.21453 0.22598 0.28107 0.28729 0.30935 Eigenvalues --- 0.32344 0.32988 0.33151 0.33329 0.33476 Eigenvalues --- 0.33632 0.33818 0.34080 0.34216 0.34484 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31070611D-06 EMin= 2.44683182D-03 Quartic linear search produced a step of 0.01306. Iteration 1 RMS(Cart)= 0.00190236 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89366 -0.00010 0.00001 -0.00023 -0.00022 2.89344 R2 2.06491 0.00001 0.00000 0.00002 0.00002 2.06493 R3 2.06765 0.00001 -0.00000 0.00004 0.00004 2.06769 R4 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 R5 2.92422 -0.00006 0.00005 -0.00006 -0.00000 2.92422 R6 2.06674 -0.00001 -0.00000 -0.00001 -0.00001 2.06673 R7 2.07129 -0.00001 -0.00000 -0.00012 -0.00012 2.07117 R8 2.89337 0.00002 0.00000 0.00017 0.00017 2.89354 R9 2.07110 0.00004 -0.00001 0.00007 0.00006 2.07116 R10 2.06673 -0.00001 -0.00000 -0.00001 -0.00001 2.06671 R11 2.06474 0.00006 -0.00000 0.00019 0.00019 2.06494 R12 2.06772 -0.00000 -0.00000 -0.00004 -0.00005 2.06767 R13 2.06240 0.00003 -0.00000 0.00007 0.00006 2.06247 A1 1.92598 0.00001 -0.00002 0.00043 0.00041 1.92639 A2 1.95541 -0.00005 0.00003 -0.00067 -0.00065 1.95476 A3 1.95068 -0.00002 0.00000 -0.00009 -0.00009 1.95059 A4 1.87315 0.00004 -0.00001 0.00041 0.00040 1.87356 A5 1.87620 0.00002 -0.00000 0.00020 0.00019 1.87640 A6 1.87876 0.00001 0.00000 -0.00024 -0.00023 1.87852 A7 2.02783 -0.00022 0.00007 -0.00146 -0.00140 2.02643 A8 1.91465 -0.00138 -0.00032 -0.00034 -0.00066 1.91398 A9 1.87467 0.00152 0.00028 0.00084 0.00112 1.87579 A10 1.89999 0.00013 0.00002 0.00005 0.00007 1.90006 A11 1.89485 0.00004 -0.00002 0.00063 0.00061 1.89546 A12 1.84280 -0.00004 -0.00002 0.00048 0.00046 1.84326 A13 2.02682 -0.00010 0.00005 -0.00053 -0.00048 2.02634 A14 1.89533 -0.00000 -0.00001 0.00015 0.00013 1.89546 A15 1.89955 0.00011 0.00002 0.00061 0.00063 1.90017 A16 1.87549 0.00146 0.00029 -0.00005 0.00024 1.87573 A17 1.91456 -0.00141 -0.00032 -0.00026 -0.00058 1.91398 A18 1.84321 -0.00003 -0.00002 0.00013 0.00011 1.84332 A19 1.92655 -0.00001 -0.00001 -0.00011 -0.00012 1.92643 A20 1.95481 0.00000 0.00002 0.00000 0.00002 1.95482 A21 1.95044 -0.00001 -0.00000 0.00005 0.00005 1.95050 A22 1.87352 0.00000 -0.00001 0.00000 -0.00000 1.87352 A23 1.87654 -0.00000 0.00000 -0.00013 -0.00012 1.87642 A24 1.87836 0.00001 -0.00000 0.00018 0.00017 1.87854 D1 -3.11684 0.00074 -0.00001 0.00357 0.00355 -3.11329 D2 -0.95317 -0.00040 -0.00021 0.00223 0.00203 -0.95114 D3 1.04157 -0.00033 -0.00024 0.00308 0.00283 1.04440 D4 -1.03078 0.00076 -0.00002 0.00394 0.00391 -1.02686 D5 1.13289 -0.00038 -0.00022 0.00260 0.00239 1.13528 D6 3.12763 -0.00031 -0.00025 0.00345 0.00320 3.13083 D7 1.07954 0.00073 -0.00000 0.00309 0.00309 1.08263 D8 -3.03998 -0.00041 -0.00019 0.00176 0.00157 -3.03841 D9 -1.04524 -0.00034 -0.00023 0.00260 0.00237 -1.04287 D10 -0.50266 -0.00367 0.00000 0.00000 0.00000 -0.50266 D11 1.61215 -0.00183 0.00040 -0.00031 0.00009 1.61224 D12 -2.67262 -0.00181 0.00038 0.00023 0.00062 -2.67201 D13 -2.67387 -0.00176 0.00037 0.00151 0.00188 -2.67199 D14 -0.55907 0.00008 0.00077 0.00120 0.00197 -0.55710 D15 1.43935 0.00010 0.00075 0.00175 0.00250 1.44185 D16 1.61140 -0.00181 0.00039 0.00058 0.00098 1.61238 D17 -2.55698 0.00003 0.00080 0.00027 0.00107 -2.55592 D18 -0.55857 0.00006 0.00078 0.00082 0.00159 -0.55697 D19 -3.11599 0.00072 0.00000 0.00181 0.00182 -3.11418 D20 -1.02948 0.00072 -0.00000 0.00174 0.00174 -1.02774 D21 1.07974 0.00073 0.00001 0.00201 0.00202 1.08175 D22 1.04184 -0.00034 -0.00023 0.00202 0.00178 1.04363 D23 3.12835 -0.00034 -0.00024 0.00195 0.00171 3.13006 D24 -1.04562 -0.00033 -0.00023 0.00221 0.00198 -1.04363 D25 -0.95377 -0.00037 -0.00021 0.00202 0.00182 -0.95196 D26 1.13274 -0.00037 -0.00021 0.00195 0.00174 1.13448 D27 -3.04123 -0.00036 -0.00020 0.00222 0.00202 -3.03921 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.007658 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-6.750910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566884 -0.155733 1.041540 2 6 0 0.614375 0.098137 0.101019 3 6 0 2.023580 -0.098022 0.709458 4 6 0 2.148903 0.155684 2.214282 5 1 0 3.183304 0.018042 2.538474 6 1 0 1.855351 1.174628 2.484062 7 1 0 1.529128 -0.531178 2.793314 8 1 0 -1.512106 -0.018923 0.510634 9 1 0 -0.561400 -1.174479 1.440715 10 1 0 -0.564006 0.531542 1.889369 11 1 0 2.345084 -1.128848 0.521649 12 1 0 2.733365 0.534773 0.169215 13 1 0 0.521014 -0.534593 -0.786135 14 1 0 0.530588 1.128970 -0.261763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531144 0.000000 3 C 2.612300 1.547428 0.000000 4 C 2.974525 2.612272 1.531198 0.000000 5 H 4.041648 3.542174 2.168809 1.092718 0.000000 6 H 3.117363 2.894434 2.190241 1.094166 1.761848 7 H 2.757342 2.912261 2.185077 1.091411 1.761501 8 H 1.092714 2.168734 3.542155 4.041768 5.114722 9 H 1.094172 2.190156 2.894066 3.116646 4.080440 10 H 1.091407 2.185090 2.912755 2.758027 3.837624 11 H 3.113968 2.162817 1.096011 2.133898 2.466892 12 H 3.482728 2.164583 1.093658 2.160464 2.466343 13 H 2.160429 1.093666 2.164508 3.482672 4.294906 14 H 2.133895 1.096014 2.162823 3.114005 4.014024 6 7 8 9 10 6 H 0.000000 7 H 1.764038 0.000000 8 H 4.081513 3.836944 0.000000 9 H 3.528110 2.571705 1.761874 0.000000 10 H 2.573036 2.515492 1.761480 1.764030 0.000000 11 H 3.065437 2.486656 4.013723 3.048674 3.618060 12 H 2.557116 3.077716 4.295017 3.923485 3.719086 13 H 3.923784 3.718704 2.465989 2.557330 3.077699 14 H 3.049039 3.617550 2.467155 3.065412 2.486448 11 12 13 14 11 H 0.000000 12 H 1.744307 0.000000 13 H 2.321781 2.636424 0.000000 14 H 3.000646 2.321861 1.744276 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2285167 5.1497104 4.0304692 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4189306414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.50D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000060 0.000894 -0.000307 Rot= 1.000000 -0.000085 0.000012 0.000084 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.503495303 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054814 -0.003942303 -0.001135855 2 6 0.000461299 0.007377686 0.001310389 3 6 -0.001286006 -0.007369209 0.000569391 4 6 0.000877474 0.003930336 -0.000728271 5 1 -0.000002669 -0.000001502 -0.000002611 6 1 0.000001653 -0.000001256 -0.000002538 7 1 0.000005782 0.000003334 0.000003239 8 1 -0.000000212 0.000000851 0.000002380 9 1 -0.000002132 0.000003628 -0.000006230 10 1 -0.000001290 -0.000001498 0.000001565 11 1 0.000008859 -0.000005276 -0.000000024 12 1 -0.000009066 0.000001793 -0.000012114 13 1 0.000008285 -0.000001256 0.000001854 14 1 -0.000007162 0.000004672 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007377686 RMS 0.001865902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003634737 RMS 0.000778034 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 93 out of 101 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= -6.17D-07 DEPred=-6.75D-07 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.14D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00315 0.01278 0.03294 0.03922 Eigenvalues --- 0.04108 0.04476 0.04623 0.04640 0.04752 Eigenvalues --- 0.07150 0.07334 0.10382 0.10711 0.12130 Eigenvalues --- 0.12324 0.13951 0.14848 0.15578 0.15823 Eigenvalues --- 0.21327 0.23086 0.28124 0.28577 0.31353 Eigenvalues --- 0.32317 0.32979 0.33155 0.33299 0.33477 Eigenvalues --- 0.33633 0.33813 0.34077 0.34211 0.34693 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.27175304D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88462 0.11538 Iteration 1 RMS(Cart)= 0.00023259 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89344 -0.00000 0.00003 -0.00005 -0.00002 2.89342 R2 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R3 2.06769 -0.00001 -0.00000 -0.00001 -0.00002 2.06767 R4 2.06246 -0.00000 0.00000 0.00000 0.00000 2.06246 R5 2.92422 0.00000 0.00000 -0.00002 -0.00002 2.92419 R6 2.06673 -0.00000 0.00000 -0.00000 -0.00000 2.06673 R7 2.07117 0.00000 0.00001 0.00000 0.00002 2.07118 R8 2.89354 0.00001 -0.00002 0.00003 0.00001 2.89356 R9 2.07116 0.00001 -0.00001 0.00004 0.00003 2.07119 R10 2.06671 0.00000 0.00000 0.00000 0.00001 2.06672 R11 2.06494 -0.00000 -0.00002 0.00001 -0.00001 2.06493 R12 2.06767 -0.00000 0.00001 -0.00001 -0.00000 2.06767 R13 2.06247 -0.00000 -0.00001 0.00000 -0.00001 2.06246 A1 1.92639 -0.00000 -0.00005 0.00003 -0.00001 1.92638 A2 1.95476 -0.00000 0.00007 -0.00007 0.00000 1.95477 A3 1.95059 0.00000 0.00001 0.00001 0.00002 1.95061 A4 1.87356 -0.00000 -0.00005 0.00003 -0.00002 1.87354 A5 1.87640 -0.00000 -0.00002 0.00001 -0.00001 1.87638 A6 1.87852 0.00000 0.00003 -0.00001 0.00002 1.87854 A7 2.02643 0.00003 0.00016 -0.00008 0.00008 2.02652 A8 1.91398 -0.00141 0.00008 -0.00004 0.00004 1.91402 A9 1.87579 0.00141 -0.00013 0.00010 -0.00003 1.87576 A10 1.90006 0.00004 -0.00001 -0.00012 -0.00013 1.89994 A11 1.89546 -0.00004 -0.00007 0.00010 0.00003 1.89549 A12 1.84326 -0.00001 -0.00005 0.00006 0.00000 1.84327 A13 2.02634 0.00005 0.00006 0.00010 0.00016 2.02650 A14 1.89546 -0.00004 -0.00001 0.00006 0.00005 1.89550 A15 1.90017 0.00003 -0.00007 -0.00010 -0.00017 1.90001 A16 1.87573 0.00141 -0.00003 -0.00002 -0.00005 1.87569 A17 1.91398 -0.00141 0.00007 -0.00003 0.00004 1.91402 A18 1.84332 -0.00001 -0.00001 -0.00003 -0.00004 1.84328 A19 1.92643 -0.00000 0.00001 -0.00004 -0.00003 1.92640 A20 1.95482 -0.00001 -0.00000 -0.00002 -0.00002 1.95480 A21 1.95050 0.00001 -0.00001 0.00007 0.00006 1.95056 A22 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A23 1.87642 -0.00000 0.00001 -0.00003 -0.00001 1.87640 A24 1.87854 -0.00000 -0.00002 0.00002 -0.00000 1.87853 D1 -3.11329 0.00072 -0.00041 -0.00002 -0.00043 -3.11372 D2 -0.95114 -0.00037 -0.00023 -0.00027 -0.00051 -0.95165 D3 1.04440 -0.00035 -0.00033 -0.00018 -0.00050 1.04390 D4 -1.02686 0.00071 -0.00045 -0.00001 -0.00046 -1.02733 D5 1.13528 -0.00037 -0.00028 -0.00027 -0.00054 1.13474 D6 3.13083 -0.00035 -0.00037 -0.00017 -0.00054 3.13029 D7 1.08263 0.00072 -0.00036 -0.00006 -0.00042 1.08221 D8 -3.03841 -0.00037 -0.00018 -0.00032 -0.00050 -3.03891 D9 -1.04287 -0.00035 -0.00027 -0.00022 -0.00049 -1.04336 D10 -0.50266 -0.00363 -0.00000 0.00000 -0.00000 -0.50266 D11 1.61224 -0.00179 -0.00001 0.00009 0.00008 1.61232 D12 -2.67201 -0.00181 -0.00007 0.00004 -0.00003 -2.67204 D13 -2.67199 -0.00180 -0.00022 0.00021 -0.00001 -2.67200 D14 -0.55710 0.00004 -0.00023 0.00030 0.00008 -0.55702 D15 1.44185 0.00003 -0.00029 0.00025 -0.00004 1.44181 D16 1.61238 -0.00179 -0.00011 0.00015 0.00004 1.61241 D17 -2.55592 0.00005 -0.00012 0.00024 0.00012 -2.55579 D18 -0.55697 0.00004 -0.00018 0.00019 0.00001 -0.55697 D19 -3.11418 0.00072 -0.00021 0.00013 -0.00008 -3.11426 D20 -1.02774 0.00072 -0.00020 0.00009 -0.00011 -1.02785 D21 1.08175 0.00072 -0.00023 0.00014 -0.00009 1.08166 D22 1.04363 -0.00035 -0.00021 -0.00001 -0.00021 1.04341 D23 3.13006 -0.00035 -0.00020 -0.00005 -0.00024 3.12982 D24 -1.04363 -0.00035 -0.00023 0.00001 -0.00022 -1.04385 D25 -0.95196 -0.00037 -0.00021 0.00005 -0.00016 -0.95211 D26 1.13448 -0.00037 -0.00020 0.00001 -0.00019 1.13429 D27 -3.03921 -0.00037 -0.00023 0.00007 -0.00016 -3.03938 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.041168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5311 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5474 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,14) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5312 -DE/DX = 0.0 ! ! R9 R(3,11) 1.096 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3742 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.9997 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7605 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.347 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5096 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6314 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.106 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.6632 -DE/DX = -0.0014 ! ! A9 A(1,2,14) 107.4748 -DE/DX = 0.0014 ! ! A10 A(3,2,13) 108.8656 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.602 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.6112 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.1009 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6016 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8719 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.4716 -DE/DX = 0.0014 ! ! A17 A(4,3,12) 109.6627 -DE/DX = -0.0014 ! ! A18 A(11,3,12) 105.6147 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3761 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0031 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7554 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3448 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5108 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6323 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.3783 -DE/DX = 0.0007 ! ! D2 D(8,1,2,13) -54.4964 -DE/DX = -0.0004 ! ! D3 D(8,1,2,14) 59.8399 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -58.835 -DE/DX = 0.0007 ! ! D5 D(9,1,2,13) 65.0469 -DE/DX = -0.0004 ! ! D6 D(9,1,2,14) 179.3831 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 62.0301 -DE/DX = 0.0007 ! ! D8 D(10,1,2,13) -174.0881 -DE/DX = -0.0004 ! ! D9 D(10,1,2,14) -59.7518 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -28.8002 -DE/DX = -0.0036 ! ! D11 D(1,2,3,11) 92.3744 -DE/DX = -0.0018 ! ! D12 D(1,2,3,12) -153.0946 -DE/DX = -0.0018 ! ! D13 D(13,2,3,4) -153.0939 -DE/DX = -0.0018 ! ! D14 D(13,2,3,11) -31.9194 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 82.6117 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 92.3823 -DE/DX = -0.0018 ! ! D17 D(14,2,3,11) -146.4432 -DE/DX = 0.0001 ! ! D18 D(14,2,3,12) -31.9122 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.4291 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -58.8851 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 61.9798 -DE/DX = 0.0007 ! ! D22 D(11,3,4,5) 59.7953 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) 179.3393 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -59.7958 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -54.5431 -DE/DX = -0.0004 ! ! D26 D(12,3,4,6) 65.0009 -DE/DX = -0.0004 ! ! D27 D(12,3,4,7) -174.1342 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00851065 RMS(Int)= 0.00637608 Iteration 2 RMS(Cart)= 0.00004353 RMS(Int)= 0.00637601 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00637601 Iteration 1 RMS(Cart)= 0.00560675 RMS(Int)= 0.00420212 Iteration 2 RMS(Cart)= 0.00369495 RMS(Int)= 0.00464991 Iteration 3 RMS(Cart)= 0.00243520 RMS(Int)= 0.00534541 Iteration 4 RMS(Cart)= 0.00160504 RMS(Int)= 0.00591957 Iteration 5 RMS(Cart)= 0.00105793 RMS(Int)= 0.00633435 Iteration 6 RMS(Cart)= 0.00069733 RMS(Int)= 0.00662046 Iteration 7 RMS(Cart)= 0.00045966 RMS(Int)= 0.00681384 Iteration 8 RMS(Cart)= 0.00030299 RMS(Int)= 0.00694321 Iteration 9 RMS(Cart)= 0.00019973 RMS(Int)= 0.00702926 Iteration 10 RMS(Cart)= 0.00013166 RMS(Int)= 0.00708631 Iteration 11 RMS(Cart)= 0.00008679 RMS(Int)= 0.00712405 Iteration 12 RMS(Cart)= 0.00005721 RMS(Int)= 0.00714899 Iteration 13 RMS(Cart)= 0.00003771 RMS(Int)= 0.00716546 Iteration 14 RMS(Cart)= 0.00002486 RMS(Int)= 0.00717632 Iteration 15 RMS(Cart)= 0.00001639 RMS(Int)= 0.00718349 Iteration 16 RMS(Cart)= 0.00001080 RMS(Int)= 0.00718822 Iteration 17 RMS(Cart)= 0.00000712 RMS(Int)= 0.00719133 Iteration 18 RMS(Cart)= 0.00000469 RMS(Int)= 0.00719339 Iteration 19 RMS(Cart)= 0.00000309 RMS(Int)= 0.00719474 Iteration 20 RMS(Cart)= 0.00000204 RMS(Int)= 0.00719563 Iteration 21 RMS(Cart)= 0.00000134 RMS(Int)= 0.00719622 Iteration 22 RMS(Cart)= 0.00000089 RMS(Int)= 0.00719661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560645 -0.141335 1.047795 2 6 0 0.615634 0.083957 0.093821 3 6 0 2.027912 -0.083873 0.703638 4 6 0 2.140065 0.141302 2.214068 5 1 0 3.174779 0.014732 2.541755 6 1 0 1.827532 1.149449 2.502573 7 1 0 1.528793 -0.567634 2.775324 8 1 0 -1.508652 -0.015284 0.519182 9 1 0 -0.555984 -1.149355 1.473403 10 1 0 -0.550418 0.567854 1.877369 11 1 0 2.367241 -1.110474 0.524041 12 1 0 2.726040 0.557068 0.157814 13 1 0 0.534310 -0.556965 -0.788636 14 1 0 0.513688 1.110559 -0.276313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531162 0.000000 3 C 2.611967 1.547440 0.000000 4 C 2.955320 2.612016 1.531235 0.000000 5 H 4.026124 3.542090 2.168802 1.092717 0.000000 6 H 3.079918 2.899319 2.190297 1.094199 1.761872 7 H 2.744420 2.906697 2.185183 1.091445 1.761526 8 H 1.092720 2.168726 3.542035 4.026202 5.101591 9 H 1.094197 2.190204 2.899018 3.079458 4.051552 10 H 1.091443 2.185150 2.906919 2.744816 3.824193 11 H 3.128269 2.163304 1.096042 2.115359 2.447321 12 H 3.475937 2.163734 1.093670 2.178167 2.485694 13 H 2.178108 1.093675 2.163688 3.475955 4.288406 14 H 2.115347 1.096039 2.163295 3.128348 4.027872 6 7 8 9 10 6 H 0.000000 7 H 1.764089 0.000000 8 H 4.052230 3.823786 0.000000 9 H 3.467685 2.525806 1.761883 0.000000 10 H 2.526614 2.533530 1.761515 1.764093 0.000000 11 H 3.051741 2.462914 4.027656 3.073767 3.627811 12 H 2.579947 3.090262 4.288449 3.926110 3.700293 13 H 3.926363 3.700125 2.485457 2.580017 3.090216 14 H 3.074070 3.627569 2.447488 3.051707 2.462763 11 12 13 14 11 H 0.000000 12 H 1.744580 0.000000 13 H 2.321450 2.634486 0.000000 14 H 3.001535 2.321491 1.744573 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1533783 5.1984572 4.0397619 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.5096789549 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.05D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000843 0.003630 -0.001947 Rot= 1.000000 -0.000276 0.000002 0.000646 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502616097 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458114 -0.006776402 -0.001790573 2 6 0.000238742 0.010944238 0.002133721 3 6 -0.001719978 -0.010940927 0.001290521 4 6 0.001622576 0.006773436 -0.000898995 5 1 0.000018321 0.000026502 -0.000016421 6 1 0.000159442 -0.000014409 0.000453871 7 1 0.000046440 0.000005847 -0.000444421 8 1 -0.000002098 -0.000027277 -0.000020647 9 1 -0.000439357 0.000013466 0.000196420 10 1 0.000293703 -0.000007336 -0.000336542 11 1 -0.000061952 -0.000017826 -0.002028666 12 1 0.000360117 0.000546510 0.001819480 13 1 -0.001574182 -0.000544869 0.000986323 14 1 0.001516338 0.000019048 -0.001344071 ------------------------------------------------------------------- Cartesian Forces: Max 0.010944238 RMS 0.002943708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005902964 RMS 0.001407444 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00315 0.01280 0.03286 0.03923 Eigenvalues --- 0.04108 0.04476 0.04623 0.04640 0.04753 Eigenvalues --- 0.07151 0.07327 0.10375 0.10710 0.12130 Eigenvalues --- 0.12323 0.13934 0.14849 0.15581 0.15817 Eigenvalues --- 0.21338 0.23062 0.28117 0.28579 0.31349 Eigenvalues --- 0.32315 0.32979 0.33155 0.33299 0.33475 Eigenvalues --- 0.33632 0.33809 0.34076 0.34208 0.34698 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14035587D-04 EMin= 2.45320048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01581227 RMS(Int)= 0.00022632 Iteration 2 RMS(Cart)= 0.00024757 RMS(Int)= 0.00006758 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006758 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89348 0.00025 0.00000 0.00015 0.00015 2.89363 R2 2.06494 0.00001 0.00000 0.00003 0.00003 2.06497 R3 2.06773 0.00006 0.00000 -0.00044 -0.00044 2.06730 R4 2.06253 -0.00026 0.00000 -0.00004 -0.00004 2.06249 R5 2.92424 0.00085 0.00000 0.00383 0.00383 2.92807 R6 2.06675 -0.00036 0.00000 -0.00032 -0.00032 2.06642 R7 2.07121 0.00033 0.00000 -0.00040 -0.00040 2.07082 R8 2.89362 0.00024 0.00000 0.00045 0.00045 2.89407 R9 2.07122 0.00033 0.00000 -0.00029 -0.00029 2.07093 R10 2.06674 -0.00036 0.00000 -0.00029 -0.00029 2.06645 R11 2.06494 0.00001 0.00000 0.00003 0.00003 2.06496 R12 2.06774 0.00006 0.00000 -0.00039 -0.00039 2.06735 R13 2.06253 -0.00026 0.00000 -0.00005 -0.00005 2.06248 A1 1.92635 -0.00006 0.00000 -0.00110 -0.00110 1.92525 A2 1.95478 0.00080 0.00000 0.00120 0.00120 1.95598 A3 1.95061 -0.00065 0.00000 0.00011 0.00011 1.95073 A4 1.87353 -0.00029 0.00000 -0.00037 -0.00037 1.87316 A5 1.87640 0.00022 0.00000 0.00009 0.00009 1.87648 A6 1.87854 -0.00003 0.00000 0.00004 0.00004 1.87858 A7 2.02599 0.00117 0.00000 0.00359 0.00346 2.02945 A8 1.93838 -0.00373 0.00000 -0.02521 -0.02516 1.91322 A9 1.85122 0.00305 0.00000 0.02237 0.02236 1.87358 A10 1.89893 0.00089 0.00000 0.00173 0.00162 1.90055 A11 1.89606 -0.00143 0.00000 -0.00057 -0.00076 1.89530 A12 1.84367 0.00003 0.00000 -0.00132 -0.00116 1.84251 A13 2.02598 0.00118 0.00000 0.00419 0.00406 2.03003 A14 1.89607 -0.00143 0.00000 -0.00059 -0.00078 1.89528 A15 1.89900 0.00089 0.00000 0.00161 0.00151 1.90051 A16 1.85115 0.00305 0.00000 0.02206 0.02204 1.87319 A17 1.93838 -0.00373 0.00000 -0.02515 -0.02509 1.91329 A18 1.84368 0.00003 0.00000 -0.00162 -0.00146 1.84222 A19 1.92637 -0.00006 0.00000 -0.00131 -0.00131 1.92506 A20 1.95482 0.00080 0.00000 0.00130 0.00130 1.95612 A21 1.95057 -0.00065 0.00000 0.00037 0.00037 1.95094 A22 1.87352 -0.00029 0.00000 -0.00040 -0.00040 1.87312 A23 1.87642 0.00022 0.00000 -0.00005 -0.00005 1.87637 A24 1.87853 -0.00003 0.00000 0.00004 0.00003 1.87857 D1 -3.12607 0.00063 0.00000 0.00125 0.00127 -3.12480 D2 -0.94512 -0.00043 0.00000 -0.01530 -0.01521 -0.96033 D3 1.04971 -0.00054 0.00000 -0.01684 -0.01694 1.03278 D4 -1.03969 0.00075 0.00000 0.00083 0.00084 -1.03885 D5 1.14126 -0.00031 0.00000 -0.01572 -0.01564 1.12562 D6 3.13609 -0.00042 0.00000 -0.01726 -0.01736 3.11873 D7 1.06986 0.00082 0.00000 0.00180 0.00182 1.07168 D8 -3.03238 -0.00024 0.00000 -0.01474 -0.01466 -3.04703 D9 -1.03754 -0.00035 0.00000 -0.01628 -0.01638 -1.05393 D10 -0.43983 -0.00590 0.00000 0.00000 0.00000 -0.43983 D11 1.64326 -0.00225 0.00000 0.03090 0.03089 1.67415 D12 -2.64085 -0.00250 0.00000 0.02953 0.02954 -2.61131 D13 -2.64081 -0.00250 0.00000 0.02998 0.03000 -2.61081 D14 -0.55772 0.00115 0.00000 0.06088 0.06089 -0.49683 D15 1.44136 0.00090 0.00000 0.05950 0.05954 1.50090 D16 1.64336 -0.00225 0.00000 0.03093 0.03091 1.67427 D17 -2.55674 0.00141 0.00000 0.06183 0.06180 -2.49494 D18 -0.55766 0.00115 0.00000 0.06045 0.06046 -0.49721 D19 -3.12661 0.00063 0.00000 0.00237 0.00240 -3.12421 D20 -1.04021 0.00075 0.00000 0.00184 0.00186 -1.03836 D21 1.06931 0.00082 0.00000 0.00307 0.00309 1.07241 D22 1.04923 -0.00054 0.00000 -0.01583 -0.01593 1.03329 D23 3.13562 -0.00042 0.00000 -0.01637 -0.01647 3.11915 D24 -1.03804 -0.00035 0.00000 -0.01514 -0.01524 -1.05327 D25 -0.94558 -0.00043 0.00000 -0.01379 -0.01371 -0.95929 D26 1.14081 -0.00031 0.00000 -0.01433 -0.01425 1.12656 D27 -3.03284 -0.00024 0.00000 -0.01310 -0.01302 -3.04586 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.048317 0.001800 NO RMS Displacement 0.015765 0.001200 NO Predicted change in Energy=-2.117961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566656 -0.138351 1.045800 2 6 0 0.613506 0.085000 0.096045 3 6 0 2.027325 -0.084871 0.706873 4 6 0 2.145536 0.138400 2.217365 5 1 0 3.182057 0.011740 2.539302 6 1 0 1.834428 1.145652 2.509730 7 1 0 1.537679 -0.571913 2.780530 8 1 0 -1.511941 -0.011281 0.512549 9 1 0 -0.566091 -1.145759 1.472288 10 1 0 -0.559118 0.571625 1.874701 11 1 0 2.377866 -1.102143 0.498907 12 1 0 2.721560 0.577428 0.182303 13 1 0 0.519417 -0.577685 -0.768678 14 1 0 0.524729 1.102159 -0.301882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531243 0.000000 3 C 2.616576 1.549467 0.000000 4 C 2.967346 2.617244 1.531473 0.000000 5 H 4.038060 3.545747 2.168072 1.092732 0.000000 6 H 3.091433 2.905427 2.191276 1.093994 1.761458 7 H 2.761429 2.914118 2.185638 1.091416 1.761483 8 H 1.092734 2.168012 3.545361 4.038062 5.112913 9 H 1.093967 2.190950 2.904677 3.091460 4.065334 10 H 1.091421 2.185285 2.912816 2.760481 3.840776 11 H 3.146140 2.164387 1.095888 2.132140 2.459811 12 H 3.474238 2.166521 1.093516 2.160099 2.467287 13 H 2.159838 1.093503 2.166542 3.474693 4.287168 14 H 2.132190 1.095829 2.164353 3.146816 4.040140 6 7 8 9 10 6 H 0.000000 7 H 1.763922 0.000000 8 H 4.065146 3.841644 0.000000 9 H 3.476973 2.542959 1.761468 0.000000 10 H 2.542013 2.554362 1.761565 1.763914 0.000000 11 H 3.064526 2.488546 4.039897 3.101009 3.649683 12 H 2.554760 3.077880 4.286977 3.929642 3.691490 13 H 3.930280 3.692393 2.467543 2.554009 3.077597 14 H 3.101993 3.651006 2.459893 3.064425 2.488715 11 12 13 14 11 H 0.000000 12 H 1.743366 0.000000 13 H 2.309906 2.662346 0.000000 14 H 2.989035 2.309944 1.743503 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1845717 5.1641510 4.0220039 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3769316422 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000848 0.002441 0.001825 Rot= 1.000000 -0.000183 0.000014 0.000427 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502828988 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072498 -0.003988919 -0.000985891 2 6 0.000393721 0.007522389 0.001185155 3 6 -0.001038481 -0.007578993 0.000505241 4 6 0.000751325 0.004024763 -0.000689253 5 1 -0.000001732 -0.000000428 0.000002180 6 1 -0.000003029 0.000003051 0.000003257 7 1 -0.000016311 -0.000006963 -0.000018822 8 1 -0.000004226 0.000000870 0.000009705 9 1 -0.000000402 -0.000017058 0.000017301 10 1 -0.000004364 0.000000736 0.000000346 11 1 -0.000028756 0.000052822 -0.000066066 12 1 0.000015180 0.000041290 0.000063026 13 1 -0.000040684 -0.000024074 0.000011187 14 1 0.000050259 -0.000029486 -0.000037365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007578993 RMS 0.001896552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650484 RMS 0.000781817 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-04 DEPred=-2.12D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.3113D-01 4.6094D-01 Trust test= 1.01D+00 RLast= 1.54D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00317 0.01269 0.03292 0.03921 Eigenvalues --- 0.04109 0.04474 0.04624 0.04641 0.04752 Eigenvalues --- 0.07149 0.07339 0.10382 0.10621 0.12129 Eigenvalues --- 0.12325 0.13942 0.14861 0.15524 0.15820 Eigenvalues --- 0.21327 0.23135 0.28126 0.28574 0.31409 Eigenvalues --- 0.32323 0.32981 0.33155 0.33299 0.33478 Eigenvalues --- 0.33634 0.33812 0.34076 0.34214 0.34726 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61797980D-07 EMin= 2.45308360D-03 Quartic linear search produced a step of 0.03343. Iteration 1 RMS(Cart)= 0.00079826 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89363 0.00005 0.00001 0.00015 0.00015 2.89378 R2 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R3 2.06730 0.00002 -0.00001 0.00006 0.00004 2.06734 R4 2.06249 -0.00000 -0.00000 0.00001 0.00001 2.06250 R5 2.92807 0.00001 0.00013 0.00008 0.00021 2.92828 R6 2.06642 0.00001 -0.00001 0.00007 0.00006 2.06649 R7 2.07082 -0.00002 -0.00001 -0.00011 -0.00012 2.07069 R8 2.89407 -0.00005 0.00002 -0.00016 -0.00015 2.89392 R9 2.07093 -0.00005 -0.00001 -0.00021 -0.00022 2.07071 R10 2.06645 0.00000 -0.00001 0.00005 0.00004 2.06648 R11 2.06496 -0.00000 0.00000 -0.00001 -0.00001 2.06495 R12 2.06735 0.00001 -0.00001 0.00001 -0.00000 2.06734 R13 2.06248 0.00000 -0.00000 0.00003 0.00003 2.06250 A1 1.92525 0.00001 -0.00004 0.00008 0.00004 1.92529 A2 1.95598 0.00001 0.00004 -0.00015 -0.00011 1.95587 A3 1.95073 -0.00000 0.00000 0.00017 0.00017 1.95090 A4 1.87316 -0.00000 -0.00001 0.00003 0.00002 1.87318 A5 1.87648 -0.00001 0.00000 -0.00009 -0.00009 1.87639 A6 1.87858 -0.00001 0.00000 -0.00003 -0.00003 1.87855 A7 2.02945 0.00000 0.00012 -0.00014 -0.00003 2.02942 A8 1.91322 -0.00143 -0.00084 0.00003 -0.00081 1.91241 A9 1.87358 0.00146 0.00075 0.00012 0.00086 1.87445 A10 1.90055 0.00008 0.00005 -0.00003 0.00002 1.90058 A11 1.89530 -0.00006 -0.00003 0.00009 0.00006 1.89535 A12 1.84251 -0.00002 -0.00004 -0.00006 -0.00009 1.84243 A13 2.03003 -0.00009 0.00014 -0.00067 -0.00054 2.02949 A14 1.89528 -0.00005 -0.00003 0.00007 0.00004 1.89532 A15 1.90051 0.00013 0.00005 0.00009 0.00014 1.90065 A16 1.87319 0.00150 0.00074 0.00040 0.00114 1.87433 A17 1.91329 -0.00142 -0.00084 -0.00003 -0.00087 1.91242 A18 1.84222 -0.00003 -0.00005 0.00023 0.00018 1.84241 A19 1.92506 0.00001 -0.00004 0.00027 0.00023 1.92529 A20 1.95612 0.00001 0.00004 -0.00025 -0.00021 1.95592 A21 1.95094 -0.00004 0.00001 -0.00009 -0.00008 1.95086 A22 1.87312 -0.00000 -0.00001 0.00007 0.00005 1.87317 A23 1.87637 0.00001 -0.00000 0.00005 0.00005 1.87641 A24 1.87857 0.00001 0.00000 -0.00004 -0.00004 1.87853 D1 -3.12480 0.00071 0.00004 0.00109 0.00113 -3.12367 D2 -0.96033 -0.00037 -0.00051 0.00096 0.00046 -0.95987 D3 1.03278 -0.00034 -0.00057 0.00098 0.00041 1.03318 D4 -1.03885 0.00071 0.00003 0.00108 0.00110 -1.03774 D5 1.12562 -0.00037 -0.00052 0.00095 0.00044 1.12606 D6 3.11873 -0.00034 -0.00058 0.00096 0.00038 3.11911 D7 1.07168 0.00071 0.00006 0.00104 0.00111 1.07279 D8 -3.04703 -0.00037 -0.00049 0.00092 0.00044 -3.04660 D9 -1.05393 -0.00034 -0.00055 0.00093 0.00038 -1.05355 D10 -0.43983 -0.00365 0.00000 0.00000 0.00000 -0.43983 D11 1.67415 -0.00178 0.00103 0.00012 0.00115 1.67530 D12 -2.61131 -0.00178 0.00099 0.00047 0.00146 -2.60984 D13 -2.61081 -0.00180 0.00100 0.00009 0.00110 -2.60971 D14 -0.49683 0.00007 0.00204 0.00021 0.00225 -0.49459 D15 1.50090 0.00008 0.00199 0.00057 0.00256 1.50345 D16 1.67427 -0.00178 0.00103 0.00013 0.00116 1.67543 D17 -2.49494 0.00008 0.00207 0.00024 0.00231 -2.49263 D18 -0.49721 0.00009 0.00202 0.00060 0.00262 -0.49459 D19 -3.12421 0.00070 0.00008 -0.00034 -0.00026 -3.12447 D20 -1.03836 0.00071 0.00006 -0.00023 -0.00017 -1.03853 D21 1.07241 0.00070 0.00010 -0.00053 -0.00042 1.07199 D22 1.03329 -0.00033 -0.00053 -0.00029 -0.00083 1.03246 D23 3.11915 -0.00032 -0.00055 -0.00019 -0.00074 3.11841 D24 -1.05327 -0.00034 -0.00051 -0.00048 -0.00099 -1.05427 D25 -0.95929 -0.00038 -0.00046 -0.00076 -0.00121 -0.96051 D26 1.12656 -0.00037 -0.00048 -0.00065 -0.00113 1.12544 D27 -3.04586 -0.00038 -0.00044 -0.00094 -0.00138 -3.04724 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-3.342590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566474 -0.138140 1.046118 2 6 0 0.613597 0.085194 0.096113 3 6 0 2.027593 -0.085044 0.706709 4 6 0 2.145285 0.138087 2.217184 5 1 0 3.181566 0.011104 2.539750 6 1 0 1.834282 1.145447 2.509281 7 1 0 1.536805 -0.571989 2.780000 8 1 0 -1.511867 -0.011953 0.512853 9 1 0 -0.565266 -1.145307 1.473229 10 1 0 -0.559426 0.572324 1.874613 11 1 0 2.378409 -1.101845 0.497520 12 1 0 2.721677 0.578291 0.183208 13 1 0 0.518825 -0.578156 -0.768067 14 1 0 0.525288 1.101987 -0.302675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531324 0.000000 3 C 2.616715 1.549578 0.000000 4 C 2.966704 2.616832 1.531396 0.000000 5 H 4.037451 3.545605 2.168165 1.092726 0.000000 6 H 3.090642 2.904752 2.191060 1.093991 1.761487 7 H 2.760136 2.913322 2.185526 1.091430 1.761521 8 H 1.092732 2.168111 3.545517 4.037576 5.112451 9 H 1.093989 2.190959 2.904243 3.089929 4.063681 10 H 1.091427 2.185483 2.913553 2.760684 3.840884 11 H 3.146747 2.164428 1.095772 2.132844 2.460573 12 H 3.474165 2.166733 1.093535 2.159413 2.467081 13 H 2.159341 1.093537 2.166681 3.474206 4.287082 14 H 2.132862 1.095764 2.164444 3.146932 4.040448 6 7 8 9 10 6 H 0.000000 7 H 1.763907 0.000000 8 H 4.064727 3.840311 0.000000 9 H 3.475455 2.540678 1.761496 0.000000 10 H 2.541871 2.554087 1.761509 1.763916 0.000000 11 H 3.064894 2.489731 4.040092 3.101470 3.651040 12 H 2.553380 3.077400 4.287184 3.929242 3.691412 13 H 3.929662 3.691220 2.466789 2.553493 3.077334 14 H 3.102007 3.650787 2.460883 3.064878 2.489524 11 12 13 14 11 H 0.000000 12 H 1.743411 0.000000 13 H 2.309549 2.663617 0.000000 14 H 2.988519 2.309647 1.743419 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1822628 5.1655947 4.0226426 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3799916890 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 3.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000027 0.000187 0.000064 Rot= 1.000000 -0.000021 -0.000014 0.000032 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502829323 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051965 -0.003914210 -0.000978403 2 6 0.000395372 0.007342207 0.001136562 3 6 -0.001089628 -0.007348513 0.000481736 4 6 0.000743749 0.003916214 -0.000638302 5 1 0.000002822 -0.000000086 -0.000001301 6 1 0.000000778 -0.000000560 -0.000000367 7 1 0.000003104 -0.000000589 -0.000001146 8 1 -0.000000766 0.000000415 0.000001023 9 1 0.000000218 -0.000000402 0.000000122 10 1 0.000001277 -0.000001122 0.000002460 11 1 -0.000000306 0.000000602 -0.000001224 12 1 -0.000002773 0.000000931 -0.000001387 13 1 0.000001089 0.000001985 -0.000000011 14 1 -0.000002971 0.000003129 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007348513 RMS 0.001847485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573340 RMS 0.000764841 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 94 out of 101 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= -3.35D-07 DEPred=-3.34D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.77D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00317 0.01247 0.03287 0.03910 Eigenvalues --- 0.04110 0.04475 0.04624 0.04642 0.04753 Eigenvalues --- 0.07149 0.07338 0.10382 0.10730 0.12130 Eigenvalues --- 0.12325 0.13893 0.14863 0.15576 0.15822 Eigenvalues --- 0.21227 0.23160 0.28128 0.28536 0.31443 Eigenvalues --- 0.32333 0.32977 0.33152 0.33298 0.33483 Eigenvalues --- 0.33633 0.33812 0.34070 0.34217 0.34743 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.82066148D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95756 0.04244 Iteration 1 RMS(Cart)= 0.00010321 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89378 0.00000 -0.00001 0.00001 0.00001 2.89379 R2 2.06496 0.00000 0.00000 0.00000 0.00000 2.06497 R3 2.06734 -0.00000 -0.00000 0.00000 0.00000 2.06734 R4 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06250 R5 2.92828 0.00000 -0.00001 0.00001 0.00000 2.92828 R6 2.06649 -0.00000 -0.00000 0.00000 -0.00000 2.06648 R7 2.07069 0.00000 0.00001 0.00000 0.00001 2.07070 R8 2.89392 -0.00000 0.00001 -0.00001 -0.00000 2.89392 R9 2.07071 -0.00000 0.00001 -0.00001 -0.00000 2.07071 R10 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 R11 2.06495 0.00000 0.00000 0.00000 0.00000 2.06496 R12 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 R13 2.06250 -0.00000 -0.00000 -0.00000 -0.00000 2.06250 A1 1.92529 -0.00000 -0.00000 -0.00001 -0.00001 1.92528 A2 1.95587 -0.00000 0.00000 -0.00000 0.00000 1.95587 A3 1.95090 0.00000 -0.00001 0.00001 -0.00000 1.95090 A4 1.87318 0.00000 -0.00000 0.00000 -0.00000 1.87318 A5 1.87639 0.00000 0.00000 0.00001 0.00001 1.87640 A6 1.87855 -0.00000 0.00000 -0.00000 0.00000 1.87855 A7 2.02942 0.00002 0.00000 0.00004 0.00004 2.02947 A8 1.91241 -0.00138 0.00003 -0.00002 0.00001 1.91242 A9 1.87445 0.00139 -0.00004 0.00002 -0.00002 1.87443 A10 1.90058 0.00005 -0.00000 -0.00001 -0.00002 1.90056 A11 1.89535 -0.00004 -0.00000 -0.00001 -0.00001 1.89534 A12 1.84243 -0.00001 0.00000 -0.00001 -0.00001 1.84242 A13 2.02949 0.00001 0.00002 -0.00005 -0.00002 2.02947 A14 1.89532 -0.00003 -0.00000 0.00003 0.00003 1.89535 A15 1.90065 0.00005 -0.00001 -0.00002 -0.00003 1.90062 A16 1.87433 0.00139 -0.00005 0.00006 0.00001 1.87434 A17 1.91242 -0.00138 0.00004 -0.00003 0.00000 1.91243 A18 1.84241 -0.00001 -0.00001 0.00002 0.00001 1.84242 A19 1.92529 0.00000 -0.00001 0.00002 0.00001 1.92530 A20 1.95592 -0.00000 0.00001 -0.00002 -0.00001 1.95591 A21 1.95086 0.00000 0.00000 -0.00000 0.00000 1.95087 A22 1.87317 -0.00000 -0.00000 -0.00000 -0.00000 1.87317 A23 1.87641 -0.00000 -0.00000 0.00000 -0.00000 1.87641 A24 1.87853 0.00000 0.00000 -0.00000 0.00000 1.87853 D1 -3.12367 0.00071 -0.00005 -0.00011 -0.00015 -3.12383 D2 -0.95987 -0.00037 -0.00002 -0.00011 -0.00013 -0.96000 D3 1.03318 -0.00034 -0.00002 -0.00013 -0.00015 1.03303 D4 -1.03774 0.00070 -0.00005 -0.00011 -0.00016 -1.03790 D5 1.12606 -0.00037 -0.00002 -0.00012 -0.00014 1.12592 D6 3.11911 -0.00034 -0.00002 -0.00014 -0.00015 3.11895 D7 1.07279 0.00070 -0.00005 -0.00011 -0.00016 1.07263 D8 -3.04660 -0.00037 -0.00002 -0.00012 -0.00013 -3.04673 D9 -1.05355 -0.00034 -0.00002 -0.00014 -0.00015 -1.05370 D10 -0.43983 -0.00357 -0.00000 0.00000 -0.00000 -0.43983 D11 1.67530 -0.00176 -0.00005 0.00007 0.00002 1.67532 D12 -2.60984 -0.00177 -0.00006 0.00009 0.00003 -2.60981 D13 -2.60971 -0.00177 -0.00005 0.00001 -0.00004 -2.60975 D14 -0.49459 0.00004 -0.00010 0.00008 -0.00002 -0.49461 D15 1.50345 0.00003 -0.00011 0.00010 -0.00001 1.50345 D16 1.67543 -0.00176 -0.00005 0.00004 -0.00001 1.67542 D17 -2.49263 0.00005 -0.00010 0.00011 0.00001 -2.49262 D18 -0.49459 0.00004 -0.00011 0.00013 0.00002 -0.49456 D19 -3.12447 0.00071 0.00001 0.00018 0.00019 -3.12428 D20 -1.03853 0.00071 0.00001 0.00018 0.00019 -1.03834 D21 1.07199 0.00071 0.00002 0.00017 0.00019 1.07217 D22 1.03246 -0.00034 0.00004 0.00013 0.00016 1.03263 D23 3.11841 -0.00034 0.00003 0.00013 0.00016 3.11857 D24 -1.05427 -0.00034 0.00004 0.00012 0.00016 -1.05411 D25 -0.96051 -0.00037 0.00005 0.00009 0.00014 -0.96036 D26 1.12544 -0.00037 0.00005 0.00009 0.00014 1.12557 D27 -3.04724 -0.00037 0.00006 0.00008 0.00014 -3.04710 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-7.999911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5314 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.094 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.3112 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.063 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.7782 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3253 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5094 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2774 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.573 -DE/DX = -0.0014 ! ! A9 A(1,2,14) 107.398 -DE/DX = 0.0014 ! ! A10 A(3,2,13) 108.895 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.5957 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.5632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2813 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.594 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8992 -DE/DX = 0.0001 ! ! A16 A(4,3,11) 107.3913 -DE/DX = 0.0014 ! ! A17 A(4,3,12) 109.5737 -DE/DX = -0.0014 ! ! A18 A(11,3,12) 105.5621 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3108 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0658 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.7763 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3248 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5107 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6318 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.9732 -DE/DX = 0.0007 ! ! D2 D(8,1,2,13) -54.9964 -DE/DX = -0.0004 ! ! D3 D(8,1,2,14) 59.1969 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -59.4583 -DE/DX = 0.0007 ! ! D5 D(9,1,2,13) 64.5184 -DE/DX = -0.0004 ! ! D6 D(9,1,2,14) 178.7117 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 61.4661 -DE/DX = 0.0007 ! ! D8 D(10,1,2,13) -174.5572 -DE/DX = -0.0004 ! ! D9 D(10,1,2,14) -60.3638 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -25.2002 -DE/DX = -0.0036 ! ! D11 D(1,2,3,11) 95.9877 -DE/DX = -0.0018 ! ! D12 D(1,2,3,12) -149.533 -DE/DX = -0.0018 ! ! D13 D(13,2,3,4) -149.5256 -DE/DX = -0.0018 ! ! D14 D(13,2,3,11) -28.3377 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 86.1416 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 95.9951 -DE/DX = -0.0018 ! ! D17 D(14,2,3,11) -142.817 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -28.3378 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.019 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -59.5033 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 61.4202 -DE/DX = 0.0007 ! ! D22 D(11,3,4,5) 59.1558 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) 178.6715 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -60.405 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -55.033 -DE/DX = -0.0004 ! ! D26 D(12,3,4,6) 64.4827 -DE/DX = -0.0004 ! ! D27 D(12,3,4,7) -174.5938 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844482 RMS(Int)= 0.00637597 Iteration 2 RMS(Cart)= 0.00004369 RMS(Int)= 0.00637590 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637590 Iteration 1 RMS(Cart)= 0.00556296 RMS(Int)= 0.00420189 Iteration 2 RMS(Cart)= 0.00366582 RMS(Int)= 0.00464970 Iteration 3 RMS(Cart)= 0.00241586 RMS(Int)= 0.00534517 Iteration 4 RMS(Cart)= 0.00159222 RMS(Int)= 0.00591925 Iteration 5 RMS(Cart)= 0.00104943 RMS(Int)= 0.00633396 Iteration 6 RMS(Cart)= 0.00069170 RMS(Int)= 0.00662000 Iteration 7 RMS(Cart)= 0.00045592 RMS(Int)= 0.00681333 Iteration 8 RMS(Cart)= 0.00030052 RMS(Int)= 0.00694266 Iteration 9 RMS(Cart)= 0.00019809 RMS(Int)= 0.00702869 Iteration 10 RMS(Cart)= 0.00013057 RMS(Int)= 0.00708571 Iteration 11 RMS(Cart)= 0.00008607 RMS(Int)= 0.00712344 Iteration 12 RMS(Cart)= 0.00005673 RMS(Int)= 0.00714837 Iteration 13 RMS(Cart)= 0.00003740 RMS(Int)= 0.00716483 Iteration 14 RMS(Cart)= 0.00002465 RMS(Int)= 0.00717569 Iteration 15 RMS(Cart)= 0.00001625 RMS(Int)= 0.00718285 Iteration 16 RMS(Cart)= 0.00001071 RMS(Int)= 0.00718757 Iteration 17 RMS(Cart)= 0.00000706 RMS(Int)= 0.00719069 Iteration 18 RMS(Cart)= 0.00000465 RMS(Int)= 0.00719274 Iteration 19 RMS(Cart)= 0.00000307 RMS(Int)= 0.00719409 Iteration 20 RMS(Cart)= 0.00000202 RMS(Int)= 0.00719499 Iteration 21 RMS(Cart)= 0.00000133 RMS(Int)= 0.00719557 Iteration 22 RMS(Cart)= 0.00000088 RMS(Int)= 0.00719596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560887 -0.123653 1.051669 2 6 0 0.614736 0.070817 0.089826 3 6 0 2.031426 -0.070735 0.701562 4 6 0 2.137408 0.123623 2.216902 5 1 0 3.174093 0.008174 2.542514 6 1 0 1.807293 1.119290 2.527651 7 1 0 1.538560 -0.608277 2.761877 8 1 0 -1.508741 -0.008645 0.520234 9 1 0 -0.560411 -1.119212 1.505263 10 1 0 -0.547263 0.608454 1.861066 11 1 0 2.399918 -1.082946 0.500583 12 1 0 2.713310 0.600662 0.172319 13 1 0 0.532481 -0.600578 -0.769422 14 1 0 0.508371 1.083025 -0.316210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531356 0.000000 3 C 2.616383 1.549603 0.000000 4 C 2.949527 2.616443 1.531425 0.000000 5 H 4.023690 3.545407 2.168183 1.092734 0.000000 6 H 3.054784 2.909378 2.191117 1.094026 1.761517 7 H 2.750883 2.907659 2.185581 1.091464 1.761562 8 H 1.092738 2.168115 3.545352 4.023752 5.100867 9 H 1.094023 2.191028 2.909099 3.054389 4.036510 10 H 1.091463 2.185541 2.907814 2.751207 3.830561 11 H 3.160744 2.164894 1.095787 2.114348 2.441182 12 H 3.466735 2.165999 1.093544 2.177050 2.486199 13 H 2.176989 1.093546 2.165955 3.466754 4.279908 14 H 2.114350 1.095784 2.164884 3.160834 4.053848 6 7 8 9 10 6 H 0.000000 7 H 1.763964 0.000000 8 H 4.037084 3.830218 0.000000 9 H 3.414995 2.499162 1.761526 0.000000 10 H 2.499844 2.577315 1.761558 1.763973 0.000000 11 H 3.051237 2.465907 4.053656 3.126378 3.660276 12 H 2.576320 3.089884 4.279955 3.930897 3.671956 13 H 3.931129 3.671829 2.485998 2.576351 3.089834 14 H 3.126669 3.660112 2.441337 3.051214 2.465789 11 12 13 14 11 H 0.000000 12 H 1.743705 0.000000 13 H 2.309309 2.661929 0.000000 14 H 2.989403 2.309349 1.743704 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1166374 5.2092887 4.0310638 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4623454273 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.69D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000747 0.003718 -0.001712 Rot= 1.000000 -0.000281 -0.000000 0.000665 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501966468 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435999 -0.006748587 -0.001517653 2 6 0.000177949 0.010900019 0.001818219 3 6 -0.001448004 -0.010901038 0.001120507 4 6 0.001407355 0.006749171 -0.000733324 5 1 0.000014680 0.000023186 -0.000012441 6 1 0.000159774 -0.000033350 0.000451482 7 1 0.000039860 0.000008266 -0.000438428 8 1 -0.000001817 -0.000023698 -0.000014665 9 1 -0.000437560 0.000032960 0.000193909 10 1 0.000297600 -0.000010191 -0.000329339 11 1 -0.000060069 0.000032444 -0.002041857 12 1 0.000339813 0.000526488 0.001842278 13 1 -0.001577103 -0.000524969 0.001016304 14 1 0.001523520 -0.000030701 -0.001354991 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901038 RMS 0.002916321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005787062 RMS 0.001384165 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00317 0.01249 0.03279 0.03912 Eigenvalues --- 0.04110 0.04474 0.04624 0.04642 0.04755 Eigenvalues --- 0.07150 0.07332 0.10375 0.10729 0.12131 Eigenvalues --- 0.12324 0.13876 0.14863 0.15580 0.15816 Eigenvalues --- 0.21239 0.23136 0.28121 0.28538 0.31439 Eigenvalues --- 0.32332 0.32978 0.33152 0.33298 0.33481 Eigenvalues --- 0.33632 0.33808 0.34069 0.34214 0.34748 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26614903D-04 EMin= 2.48685029D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01618600 RMS(Int)= 0.00023984 Iteration 2 RMS(Cart)= 0.00026341 RMS(Int)= 0.00007154 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007154 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89384 0.00025 0.00000 0.00051 0.00051 2.89435 R2 2.06498 0.00001 0.00000 0.00004 0.00004 2.06502 R3 2.06740 0.00005 0.00000 -0.00042 -0.00042 2.06699 R4 2.06257 -0.00025 0.00000 0.00001 0.00001 2.06257 R5 2.92832 0.00082 0.00000 0.00398 0.00398 2.93230 R6 2.06650 -0.00036 0.00000 -0.00029 -0.00029 2.06621 R7 2.07073 0.00033 0.00000 -0.00039 -0.00039 2.07034 R8 2.89397 0.00025 0.00000 0.00035 0.00035 2.89432 R9 2.07074 0.00032 0.00000 -0.00061 -0.00061 2.07013 R10 2.06650 -0.00036 0.00000 -0.00033 -0.00033 2.06617 R11 2.06497 0.00001 0.00000 0.00010 0.00010 2.06507 R12 2.06741 0.00005 0.00000 -0.00040 -0.00040 2.06701 R13 2.06257 -0.00025 0.00000 -0.00005 -0.00005 2.06252 A1 1.92525 -0.00006 0.00000 -0.00131 -0.00131 1.92394 A2 1.95589 0.00080 0.00000 0.00119 0.00119 1.95708 A3 1.95090 -0.00066 0.00000 0.00020 0.00020 1.95110 A4 1.87317 -0.00029 0.00000 -0.00033 -0.00033 1.87285 A5 1.87642 0.00022 0.00000 0.00019 0.00019 1.87660 A6 1.87855 -0.00003 0.00000 0.00004 0.00003 1.87859 A7 2.02896 0.00112 0.00000 0.00411 0.00398 2.03293 A8 1.93672 -0.00367 0.00000 -0.02570 -0.02564 1.91108 A9 1.84993 0.00302 0.00000 0.02258 0.02257 1.87251 A10 1.89956 0.00091 0.00000 0.00183 0.00172 1.90128 A11 1.89589 -0.00142 0.00000 -0.00072 -0.00092 1.89497 A12 1.84282 0.00002 0.00000 -0.00157 -0.00140 1.84142 A13 2.02896 0.00112 0.00000 0.00284 0.00269 2.03165 A14 1.89591 -0.00142 0.00000 -0.00005 -0.00024 1.89566 A15 1.89962 0.00091 0.00000 0.00174 0.00161 1.90123 A16 1.84985 0.00302 0.00000 0.02327 0.02327 1.87311 A17 1.93672 -0.00368 0.00000 -0.02591 -0.02586 1.91087 A18 1.84282 0.00002 0.00000 -0.00115 -0.00097 1.84185 A19 1.92527 -0.00006 0.00000 -0.00084 -0.00084 1.92443 A20 1.95593 0.00080 0.00000 0.00094 0.00094 1.95686 A21 1.95087 -0.00066 0.00000 0.00029 0.00029 1.95116 A22 1.87316 -0.00029 0.00000 -0.00039 -0.00039 1.87278 A23 1.87643 0.00022 0.00000 -0.00007 -0.00007 1.87636 A24 1.87853 -0.00003 0.00000 0.00003 0.00003 1.87856 D1 -3.13622 0.00061 0.00000 0.00016 0.00018 -3.13604 D2 -0.95344 -0.00043 0.00000 -0.01637 -0.01628 -0.96972 D3 1.03887 -0.00053 0.00000 -0.01831 -0.01842 1.02045 D4 -1.05031 0.00074 0.00000 -0.00036 -0.00034 -1.05065 D5 1.13247 -0.00030 0.00000 -0.01689 -0.01680 1.11566 D6 3.12478 -0.00040 0.00000 -0.01883 -0.01894 3.10584 D7 1.06023 0.00080 0.00000 0.00067 0.00069 1.06093 D8 -3.04017 -0.00024 0.00000 -0.01586 -0.01577 -3.05594 D9 -1.04786 -0.00034 0.00000 -0.01780 -0.01791 -1.06577 D10 -0.37700 -0.00579 0.00000 0.00000 -0.00000 -0.37700 D11 1.70627 -0.00219 0.00000 0.03204 0.03203 1.73830 D12 -2.57862 -0.00244 0.00000 0.03158 0.03160 -2.54702 D13 -2.57856 -0.00244 0.00000 0.03022 0.03024 -2.54832 D14 -0.49530 0.00116 0.00000 0.06227 0.06227 -0.43303 D15 1.50299 0.00091 0.00000 0.06180 0.06184 1.56483 D16 1.70636 -0.00219 0.00000 0.03149 0.03148 1.73784 D17 -2.49356 0.00140 0.00000 0.06354 0.06351 -2.43005 D18 -0.49526 0.00116 0.00000 0.06307 0.06308 -0.43219 D19 -3.13667 0.00061 0.00000 0.00617 0.00617 -3.13050 D20 -1.05075 0.00074 0.00000 0.00572 0.00573 -1.04502 D21 1.05978 0.00080 0.00000 0.00663 0.00664 1.06641 D22 1.03846 -0.00053 0.00000 -0.01288 -0.01298 1.02548 D23 3.12439 -0.00040 0.00000 -0.01332 -0.01343 3.11096 D24 -1.04827 -0.00034 0.00000 -0.01242 -0.01252 -1.06079 D25 -0.95381 -0.00043 0.00000 -0.01170 -0.01161 -0.96541 D26 1.13212 -0.00030 0.00000 -0.01215 -0.01205 1.12007 D27 -3.04054 -0.00024 0.00000 -0.01124 -0.01114 -3.05169 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.049309 0.001800 NO RMS Displacement 0.016139 0.001200 NO Predicted change in Energy=-2.185171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566729 -0.120015 1.050050 2 6 0 0.613003 0.071642 0.092254 3 6 0 2.031576 -0.072760 0.704297 4 6 0 2.142498 0.120368 2.219625 5 1 0 3.181153 0.008522 2.540354 6 1 0 1.810290 1.114097 2.533588 7 1 0 1.549094 -0.614653 2.766298 8 1 0 -1.511692 -0.002372 0.514021 9 1 0 -0.571709 -1.115280 1.503732 10 1 0 -0.554647 0.612236 1.859348 11 1 0 2.411245 -1.074300 0.474490 12 1 0 2.708704 0.620347 0.197781 13 1 0 0.516986 -0.621134 -0.748189 14 1 0 0.520522 1.073301 -0.341817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531624 0.000000 3 C 2.621634 1.551708 0.000000 4 C 2.960675 2.620579 1.531608 0.000000 5 H 4.035362 3.548601 2.167773 1.092786 0.000000 6 H 3.061721 2.912099 2.191781 1.093815 1.761137 7 H 2.768913 2.915095 2.185929 1.091438 1.761538 8 H 1.092760 2.167417 3.549072 4.034508 5.111647 9 H 1.093802 2.191939 2.915997 3.066960 4.052343 10 H 1.091467 2.185925 2.914089 2.765199 3.845054 11 H 3.179663 2.166325 1.095465 2.131890 2.456228 12 H 3.464529 2.168911 1.093370 2.158338 2.466817 13 H 2.158523 1.093391 2.168965 3.464106 4.278874 14 H 2.131529 1.095578 2.165894 3.178030 4.064434 6 7 8 9 10 6 H 0.000000 7 H 1.763790 0.000000 8 H 4.044839 3.849162 0.000000 9 H 3.421205 2.518432 1.761153 0.000000 10 H 2.509859 2.598757 1.761699 1.763820 0.000000 11 H 3.064329 2.491378 4.066944 3.155794 3.682221 12 H 2.550868 3.076881 4.277795 3.934338 3.662012 13 H 3.931122 3.662909 2.468112 2.549624 3.077149 14 H 3.151686 3.683413 2.453452 3.064133 2.492730 11 12 13 14 11 H 0.000000 12 H 1.742665 0.000000 13 H 2.299678 2.690680 0.000000 14 H 2.975464 2.298798 1.742487 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1436599 5.1771102 4.0144376 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3345195326 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000673 0.002363 0.001767 Rot= 1.000000 -0.000130 -0.000006 0.000528 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502185314 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032078 -0.003864643 -0.000810987 2 6 0.000320111 0.007294983 0.000876284 3 6 -0.001024367 -0.007173051 0.000517318 4 6 0.000676147 0.003836450 -0.000522840 5 1 -0.000020263 -0.000016036 -0.000008347 6 1 0.000015600 -0.000009589 -0.000005241 7 1 -0.000023819 -0.000008744 0.000007663 8 1 0.000001457 0.000002904 0.000024963 9 1 0.000018215 0.000003290 0.000011585 10 1 -0.000024547 -0.000002190 -0.000019248 11 1 0.000004448 -0.000006962 -0.000072740 12 1 0.000004956 0.000035393 0.000010139 13 1 -0.000041028 -0.000054079 0.000025449 14 1 0.000061012 -0.000037725 -0.000033999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007294983 RMS 0.001812142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003466770 RMS 0.000742590 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.19D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 9.3113D-01 4.7354D-01 Trust test= 1.00D+00 RLast= 1.58D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00318 0.01236 0.03287 0.03910 Eigenvalues --- 0.04109 0.04473 0.04624 0.04643 0.04753 Eigenvalues --- 0.07151 0.07344 0.10381 0.10653 0.12130 Eigenvalues --- 0.12326 0.13909 0.14874 0.15572 0.15821 Eigenvalues --- 0.21233 0.23160 0.28129 0.28538 0.31500 Eigenvalues --- 0.32337 0.32978 0.33153 0.33299 0.33487 Eigenvalues --- 0.33633 0.33812 0.34076 0.34220 0.34759 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00460982D-06 EMin= 2.49053810D-03 Quartic linear search produced a step of 0.03084. Iteration 1 RMS(Cart)= 0.00225948 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89435 -0.00004 0.00002 -0.00015 -0.00014 2.89421 R2 2.06502 -0.00001 0.00000 -0.00003 -0.00002 2.06499 R3 2.06699 0.00000 -0.00001 -0.00001 -0.00002 2.06697 R4 2.06257 -0.00002 0.00000 -0.00003 -0.00003 2.06254 R5 2.93230 -0.00005 0.00012 -0.00019 -0.00007 2.93224 R6 2.06621 0.00002 -0.00001 0.00008 0.00008 2.06628 R7 2.07034 -0.00003 -0.00001 -0.00012 -0.00014 2.07021 R8 2.89432 0.00001 0.00001 -0.00004 -0.00003 2.89429 R9 2.07013 0.00002 -0.00002 0.00007 0.00005 2.07018 R10 2.06617 0.00002 -0.00001 0.00011 0.00010 2.06627 R11 2.06507 -0.00002 0.00000 -0.00005 -0.00005 2.06501 R12 2.06701 -0.00001 -0.00001 -0.00005 -0.00007 2.06694 R13 2.06252 0.00002 -0.00000 0.00007 0.00007 2.06259 A1 1.92394 0.00002 -0.00004 0.00034 0.00030 1.92424 A2 1.95708 -0.00002 0.00004 -0.00045 -0.00041 1.95667 A3 1.95110 0.00002 0.00001 0.00032 0.00033 1.95143 A4 1.87285 0.00000 -0.00001 0.00010 0.00009 1.87294 A5 1.87660 -0.00003 0.00001 -0.00028 -0.00027 1.87633 A6 1.87859 -0.00000 0.00000 -0.00005 -0.00005 1.87854 A7 2.03293 -0.00011 0.00012 -0.00085 -0.00073 2.03220 A8 1.91108 -0.00133 -0.00079 -0.00009 -0.00088 1.91020 A9 1.87251 0.00143 0.00070 0.00065 0.00134 1.87385 A10 1.90128 0.00010 0.00005 -0.00035 -0.00030 1.90098 A11 1.89497 -0.00002 -0.00003 0.00055 0.00051 1.89548 A12 1.84142 -0.00003 -0.00004 0.00022 0.00018 1.84160 A13 2.03165 0.00008 0.00008 0.00047 0.00054 2.03219 A14 1.89566 -0.00009 -0.00001 -0.00038 -0.00039 1.89527 A15 1.90123 0.00005 0.00005 -0.00013 -0.00008 1.90114 A16 1.87311 0.00136 0.00072 -0.00000 0.00071 1.87383 A17 1.91087 -0.00136 -0.00080 0.00012 -0.00068 1.91019 A18 1.84185 -0.00001 -0.00003 -0.00013 -0.00015 1.84169 A19 1.92443 -0.00000 -0.00003 -0.00009 -0.00012 1.92431 A20 1.95686 0.00000 0.00003 -0.00010 -0.00007 1.95679 A21 1.95116 -0.00001 0.00001 0.00015 0.00015 1.95131 A22 1.87278 0.00000 -0.00001 0.00008 0.00006 1.87284 A23 1.87636 0.00000 -0.00000 -0.00004 -0.00004 1.87631 A24 1.87856 0.00000 0.00000 0.00002 0.00002 1.87858 D1 -3.13604 0.00069 0.00001 0.00386 0.00387 -3.13217 D2 -0.96972 -0.00037 -0.00050 0.00267 0.00217 -0.96756 D3 1.02045 -0.00031 -0.00057 0.00322 0.00265 1.02310 D4 -1.05065 0.00070 -0.00001 0.00393 0.00392 -1.04673 D5 1.11566 -0.00036 -0.00052 0.00273 0.00222 1.11788 D6 3.10584 -0.00031 -0.00058 0.00329 0.00270 3.10854 D7 1.06093 0.00070 0.00002 0.00378 0.00380 1.06473 D8 -3.05594 -0.00036 -0.00049 0.00258 0.00210 -3.05385 D9 -1.06577 -0.00031 -0.00055 0.00314 0.00258 -1.06319 D10 -0.37700 -0.00347 -0.00000 0.00000 0.00000 -0.37699 D11 1.73830 -0.00170 0.00099 0.00002 0.00101 1.73930 D12 -2.54702 -0.00173 0.00097 -0.00040 0.00057 -2.54645 D13 -2.54832 -0.00167 0.00093 0.00105 0.00199 -2.54634 D14 -0.43303 0.00010 0.00192 0.00107 0.00300 -0.43004 D15 1.56483 0.00006 0.00191 0.00065 0.00256 1.56739 D16 1.73784 -0.00168 0.00097 0.00069 0.00166 1.73950 D17 -2.43005 0.00009 0.00196 0.00071 0.00267 -2.42738 D18 -0.43219 0.00006 0.00195 0.00029 0.00224 -0.42995 D19 -3.13050 0.00066 0.00019 -0.00376 -0.00357 -3.13406 D20 -1.04502 0.00066 0.00018 -0.00379 -0.00361 -1.04863 D21 1.06641 0.00066 0.00020 -0.00374 -0.00353 1.06288 D22 1.02548 -0.00033 -0.00040 -0.00357 -0.00398 1.02150 D23 3.11096 -0.00033 -0.00041 -0.00361 -0.00402 3.10694 D24 -1.06079 -0.00033 -0.00039 -0.00355 -0.00394 -1.06474 D25 -0.96541 -0.00036 -0.00036 -0.00348 -0.00383 -0.96924 D26 1.12007 -0.00036 -0.00037 -0.00351 -0.00388 1.11619 D27 -3.05169 -0.00036 -0.00034 -0.00346 -0.00380 -3.05549 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-6.783242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566435 -0.120008 1.050068 2 6 0 0.612832 0.072474 0.091981 3 6 0 2.031182 -0.072193 0.704394 4 6 0 2.142409 0.119900 2.219814 5 1 0 3.180592 0.004230 2.540621 6 1 0 1.813676 1.114668 2.534022 7 1 0 1.546332 -0.613227 2.766195 8 1 0 -1.511801 -0.006192 0.513948 9 1 0 -0.568433 -1.114277 1.505924 10 1 0 -0.556629 0.613997 1.857784 11 1 0 2.411058 -1.073324 0.473015 12 1 0 2.708264 0.621742 0.198837 13 1 0 0.516747 -0.621391 -0.747608 14 1 0 0.520500 1.073603 -0.343162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531552 0.000000 3 C 2.620952 1.551674 0.000000 4 C 2.960354 2.620978 1.531591 0.000000 5 H 4.034525 3.548786 2.167652 1.092759 0.000000 6 H 3.064551 2.914062 2.191686 1.093780 1.761129 7 H 2.766250 2.914279 2.186051 1.091474 1.761518 8 H 1.092747 2.167559 3.548711 4.034740 5.111366 9 H 1.093792 2.191575 2.913140 3.062923 4.046832 10 H 1.091450 2.186080 2.915121 2.767671 3.847714 11 H 3.179193 2.166023 1.095493 2.132432 2.455260 12 H 3.463877 2.168859 1.093423 2.157866 2.467462 13 H 2.157847 1.093431 2.168741 3.463796 4.277840 14 H 2.132422 1.095506 2.166190 3.179463 4.066430 6 7 8 9 10 6 H 0.000000 7 H 1.763802 0.000000 8 H 4.049176 3.846203 0.000000 9 H 3.420472 2.512283 1.761196 0.000000 10 H 2.515217 2.598794 1.761500 1.763768 0.000000 11 H 3.064625 2.493615 4.065621 3.153720 3.683993 12 H 2.548795 3.076778 4.278148 3.931792 3.662198 13 H 3.932559 3.661546 2.466779 2.549305 3.076748 14 H 3.154708 3.683181 2.455777 3.064590 2.493112 11 12 13 14 11 H 0.000000 12 H 1.742629 0.000000 13 H 2.298386 2.691446 0.000000 14 H 2.974836 2.298751 1.742582 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1430992 5.1779477 4.0148840 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3381337326 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.73D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000088 0.000659 -0.000004 Rot= 1.000000 -0.000111 0.000003 -0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.502185910 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031265 -0.003766962 -0.000808716 2 6 0.000307438 0.007066968 0.000910724 3 6 -0.000894280 -0.007053002 0.000397908 4 6 0.000621416 0.003739104 -0.000515514 5 1 -0.000004478 0.000000012 -0.000004963 6 1 -0.000009836 0.000003099 -0.000000024 7 1 0.000006704 0.000002685 0.000001514 8 1 -0.000004369 0.000000322 0.000005827 9 1 -0.000007415 0.000002241 -0.000003864 10 1 0.000010588 0.000009529 0.000007696 11 1 0.000006358 0.000007080 0.000006068 12 1 0.000003024 -0.000001333 -0.000005998 13 1 -0.000007403 -0.000001023 0.000001243 14 1 0.000003518 -0.000008720 0.000008098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007066968 RMS 0.001766404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003389394 RMS 0.000725457 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 95 out of 101 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= -5.96D-07 DEPred=-6.78D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 1.58D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00289 0.00318 0.01178 0.03361 0.03882 Eigenvalues --- 0.04109 0.04473 0.04622 0.04645 0.04752 Eigenvalues --- 0.07163 0.07344 0.10369 0.10623 0.12128 Eigenvalues --- 0.12325 0.13795 0.14876 0.15540 0.15941 Eigenvalues --- 0.21066 0.23221 0.28141 0.28499 0.31504 Eigenvalues --- 0.32327 0.32974 0.33155 0.33334 0.33459 Eigenvalues --- 0.33635 0.33814 0.34070 0.34219 0.34753 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.18081359D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80731 0.19269 Iteration 1 RMS(Cart)= 0.00049976 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89421 -0.00001 0.00003 -0.00005 -0.00003 2.89419 R2 2.06499 0.00000 0.00000 0.00000 0.00001 2.06500 R3 2.06697 -0.00000 0.00000 -0.00002 -0.00001 2.06695 R4 2.06254 0.00001 0.00001 0.00002 0.00003 2.06257 R5 2.93224 0.00001 0.00001 0.00003 0.00004 2.93228 R6 2.06628 0.00000 -0.00001 0.00002 0.00000 2.06629 R7 2.07021 -0.00001 0.00003 -0.00007 -0.00004 2.07017 R8 2.89429 0.00000 0.00001 0.00002 0.00002 2.89431 R9 2.07018 -0.00001 -0.00001 -0.00001 -0.00002 2.07016 R10 2.06627 0.00000 -0.00002 0.00004 0.00002 2.06629 R11 2.06501 -0.00001 0.00001 -0.00003 -0.00002 2.06499 R12 2.06694 0.00001 0.00001 0.00001 0.00002 2.06696 R13 2.06259 -0.00000 -0.00001 0.00001 -0.00001 2.06258 A1 1.92424 0.00001 -0.00006 0.00012 0.00007 1.92431 A2 1.95667 0.00001 0.00008 -0.00004 0.00004 1.95671 A3 1.95143 -0.00002 -0.00006 -0.00004 -0.00010 1.95133 A4 1.87294 -0.00001 -0.00002 -0.00002 -0.00004 1.87291 A5 1.87633 0.00000 0.00005 -0.00005 -0.00000 1.87633 A6 1.87854 0.00000 0.00001 0.00002 0.00003 1.87857 A7 2.03220 0.00001 0.00014 -0.00019 -0.00005 2.03215 A8 1.91020 -0.00131 0.00017 -0.00018 -0.00001 1.91019 A9 1.87385 0.00132 -0.00026 0.00029 0.00004 1.87388 A10 1.90098 0.00006 0.00006 0.00003 0.00009 1.90106 A11 1.89548 -0.00004 -0.00010 0.00000 -0.00010 1.89539 A12 1.84160 -0.00001 -0.00004 0.00008 0.00005 1.84165 A13 2.03219 0.00001 -0.00010 0.00009 -0.00002 2.03218 A14 1.89527 -0.00002 0.00008 0.00007 0.00015 1.89542 A15 1.90114 0.00005 0.00002 -0.00006 -0.00004 1.90110 A16 1.87383 0.00131 -0.00014 0.00011 -0.00003 1.87380 A17 1.91019 -0.00130 0.00013 -0.00015 -0.00001 1.91017 A18 1.84169 -0.00002 0.00003 -0.00008 -0.00005 1.84164 A19 1.92431 -0.00000 0.00002 -0.00002 -0.00000 1.92431 A20 1.95679 -0.00001 0.00001 -0.00005 -0.00003 1.95675 A21 1.95131 0.00001 -0.00003 0.00006 0.00003 1.95135 A22 1.87284 0.00000 -0.00001 0.00006 0.00005 1.87289 A23 1.87631 -0.00000 0.00001 -0.00001 -0.00000 1.87631 A24 1.87858 -0.00000 -0.00000 -0.00004 -0.00005 1.87853 D1 -3.13217 0.00066 -0.00075 -0.00006 -0.00080 -3.13297 D2 -0.96756 -0.00035 -0.00042 -0.00032 -0.00074 -0.96830 D3 1.02310 -0.00032 -0.00051 -0.00016 -0.00067 1.02243 D4 -1.04673 0.00067 -0.00076 -0.00002 -0.00078 -1.04751 D5 1.11788 -0.00035 -0.00043 -0.00028 -0.00071 1.11717 D6 3.10854 -0.00032 -0.00052 -0.00012 -0.00064 3.10790 D7 1.06473 0.00066 -0.00073 -0.00005 -0.00078 1.06394 D8 -3.05385 -0.00035 -0.00040 -0.00031 -0.00072 -3.05456 D9 -1.06319 -0.00032 -0.00050 -0.00015 -0.00065 -1.06384 D10 -0.37699 -0.00339 -0.00000 0.00000 -0.00000 -0.37699 D11 1.73930 -0.00167 -0.00019 0.00026 0.00007 1.73938 D12 -2.54645 -0.00168 -0.00011 0.00018 0.00007 -2.54638 D13 -2.54634 -0.00168 -0.00038 0.00037 -0.00002 -2.54635 D14 -0.43004 0.00004 -0.00058 0.00063 0.00006 -0.42998 D15 1.56739 0.00003 -0.00049 0.00054 0.00005 1.56745 D16 1.73950 -0.00167 -0.00032 0.00025 -0.00007 1.73944 D17 -2.42738 0.00004 -0.00051 0.00052 0.00000 -2.42738 D18 -0.42995 0.00004 -0.00043 0.00043 -0.00000 -0.42995 D19 -3.13406 0.00068 0.00069 0.00026 0.00094 -3.13312 D20 -1.04863 0.00068 0.00070 0.00029 0.00099 -1.04764 D21 1.06288 0.00068 0.00068 0.00024 0.00092 1.06381 D22 1.02150 -0.00033 0.00077 0.00001 0.00078 1.02228 D23 3.10694 -0.00032 0.00078 0.00005 0.00082 3.10776 D24 -1.06474 -0.00033 0.00076 0.00000 0.00076 -1.06398 D25 -0.96924 -0.00035 0.00074 0.00012 0.00086 -0.96838 D26 1.11619 -0.00034 0.00075 0.00016 0.00090 1.11709 D27 -3.05549 -0.00035 0.00073 0.00011 0.00084 -3.05464 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001784 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-3.045721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5517 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5316 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0934 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0938 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2508 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1087 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8086 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3118 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.5058 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4366 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.4464 -DE/DX = -0.0013 ! ! A9 A(1,2,14) 107.3636 -DE/DX = 0.0013 ! ! A10 A(3,2,13) 108.918 -DE/DX = 0.0001 ! ! A11 A(3,2,14) 108.6032 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.5159 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.4361 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.591 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9275 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.3624 -DE/DX = 0.0013 ! ! A17 A(4,3,12) 109.4456 -DE/DX = -0.0013 ! ! A18 A(11,3,12) 105.5213 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2547 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1156 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.802 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3058 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5049 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6345 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.46 -DE/DX = 0.0007 ! ! D2 D(8,1,2,13) -55.4369 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 58.6193 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -59.9733 -DE/DX = 0.0007 ! ! D5 D(9,1,2,13) 64.0499 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) 178.1061 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 61.0043 -DE/DX = 0.0007 ! ! D8 D(10,1,2,13) -174.9725 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -60.9163 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -21.6002 -DE/DX = -0.0034 ! ! D11 D(1,2,3,11) 99.6548 -DE/DX = -0.0017 ! ! D12 D(1,2,3,12) -145.9008 -DE/DX = -0.0017 ! ! D13 D(13,2,3,4) -145.8943 -DE/DX = -0.0017 ! ! D14 D(13,2,3,11) -24.6393 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 89.8051 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 99.6662 -DE/DX = -0.0017 ! ! D17 D(14,2,3,11) -139.0788 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -24.6344 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5686 -DE/DX = 0.0007 ! ! D20 D(2,3,4,6) -60.0821 -DE/DX = 0.0007 ! ! D21 D(2,3,4,7) 60.8986 -DE/DX = 0.0007 ! ! D22 D(11,3,4,5) 58.5279 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) 178.0143 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -61.0049 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -55.5336 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 63.9529 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -175.0664 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838439 RMS(Int)= 0.00637584 Iteration 2 RMS(Cart)= 0.00004386 RMS(Int)= 0.00637577 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637577 Iteration 1 RMS(Cart)= 0.00552281 RMS(Int)= 0.00420158 Iteration 2 RMS(Cart)= 0.00363910 RMS(Int)= 0.00464942 Iteration 3 RMS(Cart)= 0.00239808 RMS(Int)= 0.00534483 Iteration 4 RMS(Cart)= 0.00158039 RMS(Int)= 0.00591882 Iteration 5 RMS(Cart)= 0.00104157 RMS(Int)= 0.00633342 Iteration 6 RMS(Cart)= 0.00068648 RMS(Int)= 0.00661937 Iteration 7 RMS(Cart)= 0.00045246 RMS(Int)= 0.00681262 Iteration 8 RMS(Cart)= 0.00029822 RMS(Int)= 0.00694190 Iteration 9 RMS(Cart)= 0.00019656 RMS(Int)= 0.00702788 Iteration 10 RMS(Cart)= 0.00012956 RMS(Int)= 0.00708487 Iteration 11 RMS(Cart)= 0.00008539 RMS(Int)= 0.00712258 Iteration 12 RMS(Cart)= 0.00005629 RMS(Int)= 0.00714749 Iteration 13 RMS(Cart)= 0.00003710 RMS(Int)= 0.00716393 Iteration 14 RMS(Cart)= 0.00002445 RMS(Int)= 0.00717478 Iteration 15 RMS(Cart)= 0.00001612 RMS(Int)= 0.00718194 Iteration 16 RMS(Cart)= 0.00001062 RMS(Int)= 0.00718666 Iteration 17 RMS(Cart)= 0.00000700 RMS(Int)= 0.00718977 Iteration 18 RMS(Cart)= 0.00000462 RMS(Int)= 0.00719182 Iteration 19 RMS(Cart)= 0.00000304 RMS(Int)= 0.00719317 Iteration 20 RMS(Cart)= 0.00000201 RMS(Int)= 0.00719406 Iteration 21 RMS(Cart)= 0.00000132 RMS(Int)= 0.00719465 Iteration 22 RMS(Cart)= 0.00000087 RMS(Int)= 0.00719504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561575 -0.105448 1.054801 2 6 0 0.613811 0.057828 0.086554 3 6 0 2.034423 -0.057789 0.700011 4 6 0 2.135582 0.105435 2.219556 5 1 0 3.174321 0.002209 2.542778 6 1 0 1.787276 1.087478 2.552313 7 1 0 1.550674 -0.649402 2.748224 8 1 0 -1.509101 -0.002370 0.520306 9 1 0 -0.564821 -1.087465 1.536539 10 1 0 -0.545406 0.649450 1.842991 11 1 0 2.431974 -1.053934 0.476923 12 1 0 2.698708 0.644074 0.188414 13 1 0 0.530773 -0.644040 -0.747773 14 1 0 0.503656 1.053976 -0.355802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531566 0.000000 3 C 2.620563 1.551720 0.000000 4 C 2.945468 2.620640 1.531630 0.000000 5 H 4.022758 3.548569 2.167662 1.092752 0.000000 6 H 3.030300 2.918419 2.191744 1.093825 1.761190 7 H 2.761369 2.909016 2.186137 1.091507 1.761543 8 H 1.092756 2.167607 3.548511 4.022783 5.101456 9 H 1.093819 2.191650 2.918233 3.030132 4.022573 10 H 1.091502 2.186063 2.908971 2.761422 3.839921 11 H 3.192946 2.166592 1.095500 2.113943 2.436037 12 H 3.455698 2.168145 1.093443 2.175495 2.486207 13 H 2.175449 1.093442 2.168118 3.455744 4.270095 14 H 2.113949 1.095501 2.166566 3.193021 4.079268 6 7 8 9 10 6 H 0.000000 7 H 1.763835 0.000000 8 H 4.022801 3.839855 0.000000 9 H 3.360735 2.476974 1.761200 0.000000 10 H 2.477179 2.626788 1.761554 1.763849 0.000000 11 H 3.050988 2.469645 4.079183 3.178788 3.692215 12 H 2.572029 3.089286 4.270093 3.932721 3.641693 13 H 3.932878 3.641734 2.486131 2.571971 3.089229 14 H 3.178984 3.692251 2.436108 3.050962 2.469588 11 12 13 14 11 H 0.000000 12 H 1.742876 0.000000 13 H 2.298360 2.689912 0.000000 14 H 2.975756 2.298356 1.742881 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0873129 5.2158601 4.0222098 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4101635061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.37D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000648 0.003725 -0.001501 Rot= 1.000000 -0.000273 0.000005 0.000682 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501362293 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401864 -0.006571455 -0.001227220 2 6 0.000114849 0.010583301 0.001479242 3 6 -0.001158857 -0.010583556 0.000937383 4 6 0.001172577 0.006573902 -0.000560001 5 1 0.000010570 0.000020376 -0.000008944 6 1 0.000156324 -0.000050218 0.000447506 7 1 0.000032091 0.000008030 -0.000434193 8 1 -0.000001015 -0.000020748 -0.000008747 9 1 -0.000432333 0.000049922 0.000195097 10 1 0.000299234 -0.000009804 -0.000320764 11 1 -0.000062529 0.000082652 -0.002051082 12 1 0.000318865 0.000504761 0.001864877 13 1 -0.001579425 -0.000504309 0.001046555 14 1 0.001531513 -0.000082854 -0.001359709 ------------------------------------------------------------------- Cartesian Forces: Max 0.010583556 RMS 0.002824773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005546752 RMS 0.001336027 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.00318 0.01179 0.03354 0.03885 Eigenvalues --- 0.04109 0.04473 0.04622 0.04645 0.04754 Eigenvalues --- 0.07164 0.07338 0.10364 0.10621 0.12129 Eigenvalues --- 0.12325 0.13781 0.14876 0.15543 0.15934 Eigenvalues --- 0.21080 0.23197 0.28135 0.28501 0.31500 Eigenvalues --- 0.32326 0.32975 0.33155 0.33335 0.33457 Eigenvalues --- 0.33634 0.33811 0.34069 0.34216 0.34758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53258350D-04 EMin= 2.89328948D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01701307 RMS(Int)= 0.00027412 Iteration 2 RMS(Cart)= 0.00030246 RMS(Int)= 0.00008154 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008154 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000263 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89424 0.00024 0.00000 -0.00001 -0.00001 2.89423 R2 2.06501 0.00000 0.00000 0.00005 0.00005 2.06506 R3 2.06702 0.00004 0.00000 -0.00062 -0.00062 2.06640 R4 2.06264 -0.00024 0.00000 0.00029 0.00029 2.06293 R5 2.93233 0.00076 0.00000 0.00411 0.00411 2.93644 R6 2.06631 -0.00035 0.00000 -0.00015 -0.00015 2.06616 R7 2.07020 0.00032 0.00000 -0.00111 -0.00111 2.06909 R8 2.89436 0.00024 0.00000 0.00056 0.00056 2.89492 R9 2.07020 0.00032 0.00000 -0.00069 -0.00069 2.06951 R10 2.06631 -0.00035 0.00000 0.00002 0.00002 2.06633 R11 2.06500 0.00000 0.00000 -0.00028 -0.00028 2.06472 R12 2.06703 0.00004 0.00000 -0.00034 -0.00034 2.06669 R13 2.06265 -0.00023 0.00000 0.00005 0.00005 2.06270 A1 1.92428 -0.00005 0.00000 0.00005 0.00005 1.92433 A2 1.95672 0.00080 0.00000 0.00087 0.00087 1.95760 A3 1.95133 -0.00067 0.00000 -0.00030 -0.00030 1.95103 A4 1.87290 -0.00028 0.00000 -0.00050 -0.00050 1.87241 A5 1.87634 0.00022 0.00000 -0.00042 -0.00042 1.87592 A6 1.87857 -0.00003 0.00000 0.00024 0.00024 1.87881 A7 2.03166 0.00104 0.00000 0.00173 0.00158 2.03324 A8 1.93443 -0.00356 0.00000 -0.02740 -0.02735 1.90708 A9 1.84943 0.00295 0.00000 0.02535 0.02536 1.87480 A10 1.90007 0.00093 0.00000 0.00274 0.00257 1.90264 A11 1.89594 -0.00140 0.00000 -0.00087 -0.00106 1.89488 A12 1.84204 0.00002 0.00000 -0.00065 -0.00045 1.84160 A13 2.03169 0.00104 0.00000 0.00339 0.00323 2.03491 A14 1.89597 -0.00140 0.00000 0.00074 0.00052 1.89649 A15 1.90011 0.00093 0.00000 0.00149 0.00135 1.90146 A16 1.84935 0.00295 0.00000 0.02415 0.02413 1.87348 A17 1.93441 -0.00356 0.00000 -0.02717 -0.02712 1.90730 A18 1.84204 0.00002 0.00000 -0.00192 -0.00173 1.84031 A19 1.92428 -0.00005 0.00000 -0.00103 -0.00103 1.92326 A20 1.95677 0.00080 0.00000 0.00051 0.00051 1.95728 A21 1.95135 -0.00066 0.00000 0.00083 0.00083 1.95218 A22 1.87289 -0.00028 0.00000 0.00032 0.00032 1.87321 A23 1.87632 0.00022 0.00000 -0.00023 -0.00023 1.87609 A24 1.87853 -0.00003 0.00000 -0.00044 -0.00044 1.87809 D1 3.13778 0.00057 0.00000 0.00100 0.00100 3.13878 D2 -0.96172 -0.00041 0.00000 -0.01777 -0.01766 -0.97938 D3 1.02829 -0.00051 0.00000 -0.01797 -0.01809 1.01021 D4 -1.05996 0.00070 0.00000 0.00098 0.00098 -1.05897 D5 1.12373 -0.00028 0.00000 -0.01779 -0.01768 1.10605 D6 3.11375 -0.00037 0.00000 -0.01799 -0.01811 3.09564 D7 1.05151 0.00076 0.00000 0.00170 0.00170 1.05321 D8 -3.04799 -0.00022 0.00000 -0.01708 -0.01696 -3.06495 D9 -1.05797 -0.00031 0.00000 -0.01727 -0.01739 -1.07536 D10 -0.31416 -0.00555 0.00000 0.00000 0.00000 -0.31416 D11 1.77032 -0.00208 0.00000 0.03424 0.03422 1.80455 D12 -2.51520 -0.00231 0.00000 0.03314 0.03317 -2.48204 D13 -2.51517 -0.00231 0.00000 0.03368 0.03371 -2.48146 D14 -0.43068 0.00116 0.00000 0.06792 0.06793 -0.36275 D15 1.56698 0.00093 0.00000 0.06683 0.06687 1.63385 D16 1.77038 -0.00208 0.00000 0.03347 0.03345 1.80383 D17 -2.42832 0.00139 0.00000 0.06770 0.06767 -2.36065 D18 -0.43065 0.00116 0.00000 0.06661 0.06661 -0.36404 D19 3.13763 0.00057 0.00000 0.00941 0.00942 -3.13614 D20 -1.06009 0.00070 0.00000 0.00945 0.00946 -1.05063 D21 1.05137 0.00076 0.00000 0.00983 0.00985 1.06122 D22 1.02814 -0.00051 0.00000 -0.01178 -0.01189 1.01625 D23 3.11361 -0.00037 0.00000 -0.01174 -0.01185 3.10176 D24 -1.05811 -0.00031 0.00000 -0.01135 -0.01147 -1.06958 D25 -0.96181 -0.00041 0.00000 -0.00954 -0.00944 -0.97125 D26 1.12365 -0.00028 0.00000 -0.00950 -0.00940 1.11425 D27 -3.04807 -0.00022 0.00000 -0.00912 -0.00901 -3.05708 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.053202 0.001800 NO RMS Displacement 0.016972 0.001200 NO Predicted change in Energy=-2.328640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565942 -0.100965 1.053118 2 6 0 0.611974 0.059428 0.087475 3 6 0 2.033912 -0.060281 0.702583 4 6 0 2.139489 0.101309 2.222301 5 1 0 3.180192 0.004114 2.540541 6 1 0 1.786218 1.080273 2.558289 7 1 0 1.561927 -0.657996 2.752705 8 1 0 -1.512081 0.004022 0.516491 9 1 0 -0.573233 -1.082295 1.535467 10 1 0 -0.550003 0.654805 1.840689 11 1 0 2.443437 -1.043969 0.449660 12 1 0 2.693347 0.663522 0.215867 13 1 0 0.513355 -0.665113 -0.725396 14 1 0 0.517703 1.043147 -0.383955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531561 0.000000 3 C 2.623694 1.553897 0.000000 4 C 2.954194 2.625364 1.531927 0.000000 5 H 4.031995 3.551948 2.167070 1.092605 0.000000 6 H 3.032082 2.919914 2.192227 1.093645 1.761135 7 H 2.779695 2.919000 2.187014 1.091535 1.761302 8 H 1.092780 2.167657 3.551455 4.031527 5.110205 9 H 1.093491 2.192015 2.921542 3.038341 4.034681 10 H 1.091655 2.185961 2.912601 2.772246 3.850655 11 H 3.210884 2.168621 1.095136 2.132206 2.452156 12 H 3.450854 2.171066 1.093453 2.156066 2.464943 13 H 2.155518 1.093364 2.171875 3.452627 4.269218 14 H 2.132712 1.094914 2.167259 3.210891 4.089146 6 7 8 9 10 6 H 0.000000 7 H 1.763429 0.000000 8 H 4.025671 3.858554 0.000000 9 H 3.360040 2.494114 1.760633 0.000000 10 H 2.480705 2.648672 1.761423 1.763864 0.000000 11 H 3.064418 2.496007 4.092538 3.206360 3.712341 12 H 2.546273 3.076047 4.267428 3.931891 3.627594 13 H 3.930540 3.632731 2.468282 2.542875 3.075338 14 H 3.204265 3.717920 2.451654 3.064609 2.497968 11 12 13 14 11 H 0.000000 12 H 1.741447 0.000000 13 H 2.291179 2.720958 0.000000 14 H 2.959631 2.288521 1.742055 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1073623 5.1897864 4.0086899 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3027828566 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000604 0.003105 0.001094 Rot= 1.000000 -0.000194 0.000044 0.000631 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501586453 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171533 -0.003227682 -0.000505816 2 6 0.000373269 0.006275320 0.000915860 3 6 -0.000567592 -0.006496648 0.000212047 4 6 0.000287985 0.003517863 -0.000452840 5 1 0.000082434 0.000007398 0.000035009 6 1 0.000096012 -0.000027559 -0.000008186 7 1 -0.000016435 -0.000022173 -0.000027409 8 1 0.000029641 0.000003187 -0.000049046 9 1 0.000055288 -0.000025593 0.000033770 10 1 -0.000071459 -0.000092098 -0.000030080 11 1 -0.000057584 -0.000055345 -0.000057543 12 1 -0.000067091 0.000010217 0.000035127 13 1 0.000119641 0.000022540 -0.000015599 14 1 -0.000092577 0.000110570 -0.000085293 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496648 RMS 0.001591636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003079389 RMS 0.000662258 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.24D-04 DEPred=-2.33D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.3113D-01 5.0386D-01 Trust test= 9.63D-01 RLast= 1.68D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00319 0.01207 0.03362 0.03882 Eigenvalues --- 0.04108 0.04472 0.04626 0.04645 0.04748 Eigenvalues --- 0.07173 0.07347 0.10392 0.10688 0.12128 Eigenvalues --- 0.12325 0.13771 0.14846 0.15617 0.15974 Eigenvalues --- 0.21065 0.23146 0.28142 0.28493 0.31451 Eigenvalues --- 0.32307 0.32978 0.33155 0.33338 0.33457 Eigenvalues --- 0.33634 0.33815 0.34066 0.34216 0.34725 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.79390297D-06 EMin= 2.90188090D-03 Quartic linear search produced a step of -0.00731. Iteration 1 RMS(Cart)= 0.00290534 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89423 0.00012 0.00000 0.00040 0.00040 2.89463 R2 2.06506 -0.00000 -0.00000 -0.00004 -0.00004 2.06501 R3 2.06640 0.00004 0.00000 0.00013 0.00014 2.06654 R4 2.06293 -0.00009 -0.00000 -0.00024 -0.00025 2.06268 R5 2.93644 -0.00009 -0.00003 -0.00034 -0.00037 2.93607 R6 2.06616 -0.00001 0.00000 -0.00000 -0.00000 2.06616 R7 2.06909 0.00014 0.00001 0.00048 0.00049 2.06958 R8 2.89492 -0.00005 -0.00000 -0.00020 -0.00021 2.89471 R9 2.06951 0.00004 0.00001 0.00010 0.00010 2.06961 R10 2.06633 -0.00005 -0.00000 -0.00020 -0.00020 2.06613 R11 2.06472 0.00009 0.00000 0.00030 0.00030 2.06503 R12 2.06669 -0.00006 0.00000 -0.00017 -0.00017 2.06652 R13 2.06270 0.00001 -0.00000 0.00001 0.00001 2.06272 A1 1.92433 -0.00009 -0.00000 -0.00089 -0.00089 1.92344 A2 1.95760 -0.00006 -0.00001 -0.00025 -0.00026 1.95734 A3 1.95103 0.00014 0.00000 0.00087 0.00087 1.95190 A4 1.87241 0.00007 0.00000 0.00029 0.00030 1.87271 A5 1.87592 -0.00001 0.00000 0.00023 0.00023 1.87615 A6 1.87881 -0.00004 -0.00000 -0.00024 -0.00024 1.87856 A7 2.03324 0.00025 -0.00001 0.00143 0.00142 2.03466 A8 1.90708 -0.00116 0.00020 0.00011 0.00031 1.90738 A9 1.87480 0.00106 -0.00019 -0.00054 -0.00073 1.87407 A10 1.90264 -0.00015 -0.00002 -0.00136 -0.00138 1.90126 A11 1.89488 -0.00000 0.00001 0.00085 0.00086 1.89574 A12 1.84160 0.00001 0.00000 -0.00066 -0.00066 1.84094 A13 2.03491 0.00002 -0.00002 -0.00008 -0.00010 2.03481 A14 1.89649 -0.00011 -0.00000 -0.00094 -0.00094 1.89555 A15 1.90146 0.00005 -0.00001 -0.00008 -0.00009 1.90136 A16 1.87348 0.00125 -0.00018 0.00067 0.00050 1.87398 A17 1.90730 -0.00121 0.00020 -0.00012 0.00008 1.90738 A18 1.84031 0.00002 0.00001 0.00062 0.00063 1.84094 A19 1.92326 0.00001 0.00001 0.00015 0.00016 1.92342 A20 1.95728 0.00003 -0.00000 0.00016 0.00016 1.95743 A21 1.95218 -0.00005 -0.00001 -0.00028 -0.00028 1.95190 A22 1.87321 -0.00004 -0.00000 -0.00054 -0.00054 1.87266 A23 1.87609 0.00002 0.00000 0.00004 0.00004 1.87614 A24 1.87809 0.00003 0.00000 0.00045 0.00046 1.87855 D1 3.13878 0.00069 -0.00001 0.00423 0.00422 -3.14019 D2 -0.97938 -0.00030 0.00013 0.00356 0.00369 -0.97569 D3 1.01021 -0.00031 0.00013 0.00256 0.00270 1.01290 D4 -1.05897 0.00066 -0.00001 0.00384 0.00383 -1.05515 D5 1.10605 -0.00032 0.00013 0.00317 0.00330 1.10935 D6 3.09564 -0.00033 0.00013 0.00217 0.00230 3.09794 D7 1.05321 0.00067 -0.00001 0.00397 0.00395 1.05717 D8 -3.06495 -0.00032 0.00012 0.00330 0.00343 -3.06152 D9 -1.07536 -0.00033 0.00013 0.00230 0.00243 -1.07293 D10 -0.31416 -0.00308 -0.00000 0.00000 0.00000 -0.31416 D11 1.80455 -0.00150 -0.00025 0.00009 -0.00016 1.80439 D12 -2.48204 -0.00151 -0.00024 0.00029 0.00004 -2.48199 D13 -2.48146 -0.00158 -0.00025 -0.00009 -0.00033 -2.48179 D14 -0.36275 0.00000 -0.00050 0.00001 -0.00049 -0.36324 D15 1.63385 -0.00001 -0.00049 0.00020 -0.00029 1.63356 D16 1.80383 -0.00151 -0.00024 0.00096 0.00072 1.80455 D17 -2.36065 0.00007 -0.00049 0.00105 0.00056 -2.36009 D18 -0.36404 0.00006 -0.00049 0.00125 0.00076 -0.36328 D19 -3.13614 0.00059 -0.00007 -0.00526 -0.00533 -3.14147 D20 -1.05063 0.00056 -0.00007 -0.00574 -0.00581 -1.05644 D21 1.06122 0.00059 -0.00007 -0.00523 -0.00531 1.05591 D22 1.01625 -0.00027 0.00009 -0.00451 -0.00442 1.01183 D23 3.10176 -0.00029 0.00009 -0.00499 -0.00490 3.09686 D24 -1.06958 -0.00027 0.00008 -0.00448 -0.00440 -1.07398 D25 -0.97125 -0.00034 0.00007 -0.00553 -0.00546 -0.97672 D26 1.11425 -0.00036 0.00007 -0.00601 -0.00594 1.10831 D27 -3.05708 -0.00034 0.00007 -0.00550 -0.00544 -3.06252 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011619 0.001800 NO RMS Displacement 0.002905 0.001200 NO Predicted change in Energy=-1.395434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566834 -0.101264 1.053174 2 6 0 0.612037 0.059860 0.088480 3 6 0 2.034186 -0.059610 0.702652 4 6 0 2.140384 0.101182 2.222300 5 1 0 3.180672 -0.001134 2.540843 6 1 0 1.792366 1.081849 2.558511 7 1 0 1.558999 -0.655532 2.752243 8 1 0 -1.512064 -0.000247 0.514232 9 1 0 -0.571982 -1.081588 1.537758 10 1 0 -0.554681 0.656044 1.839153 11 1 0 2.443055 -1.043331 0.448564 12 1 0 2.692911 0.664721 0.215993 13 1 0 0.514786 -0.664499 -0.724718 14 1 0 0.516460 1.043548 -0.383353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531774 0.000000 3 C 2.624863 1.553701 0.000000 4 C 2.955820 2.625022 1.531817 0.000000 5 H 4.033235 3.551857 2.167209 1.092765 0.000000 6 H 3.038359 2.922104 2.192172 1.093555 1.760840 7 H 2.777268 2.916188 2.186721 1.091542 1.761462 8 H 1.092759 2.167183 3.551748 4.033381 5.111646 9 H 1.093564 2.192079 2.921293 3.037181 4.031869 10 H 1.091525 2.186669 2.916509 2.778138 3.857085 11 H 3.211305 2.167791 1.095191 2.132524 2.451099 12 H 3.451600 2.170749 1.093348 2.155952 2.467022 13 H 2.155930 1.093364 2.170680 3.451630 4.267422 14 H 2.132541 1.095173 2.167916 3.211638 4.091493 6 7 8 9 10 6 H 0.000000 7 H 1.763656 0.000000 8 H 4.033518 3.856102 0.000000 9 H 3.363411 2.489493 1.760869 0.000000 10 H 2.491468 2.649831 1.761453 1.763661 0.000000 11 H 3.064582 2.497775 4.090881 3.205972 3.715916 12 H 2.544084 3.075937 4.267662 3.931435 3.630643 13 H 3.932115 3.630388 2.466647 2.544371 3.075878 14 H 3.206863 3.715606 2.451545 3.064568 2.497406 11 12 13 14 11 H 0.000000 12 H 1.741827 0.000000 13 H 2.288739 2.719557 0.000000 14 H 2.959548 2.289031 1.741826 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1117745 5.1859631 4.0068901 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2915153618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000077 0.000317 0.000484 Rot= 1.000000 -0.000076 -0.000043 -0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501587712 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011900 -0.003442966 -0.000600614 2 6 0.000230342 0.006464652 0.000703556 3 6 -0.000671678 -0.006486328 0.000294638 4 6 0.000447654 0.003431683 -0.000401996 5 1 -0.000000442 -0.000001228 -0.000002600 6 1 -0.000009860 0.000004455 -0.000004338 7 1 0.000008131 0.000001366 0.000002932 8 1 -0.000003813 0.000003548 0.000000656 9 1 0.000004112 0.000002911 -0.000003061 10 1 0.000003873 0.000003327 0.000005846 11 1 -0.000001429 0.000006282 0.000001715 12 1 0.000006646 0.000004982 -0.000001502 13 1 -0.000007345 0.000002305 0.000002349 14 1 0.000005709 0.000005011 0.000002419 ------------------------------------------------------------------- Cartesian Forces: Max 0.006486328 RMS 0.001613220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083986 RMS 0.000660103 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 96 out of 101 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= -1.26D-06 DEPred=-1.40D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 9.3113D-01 5.7165D-02 Trust test= 9.03D-01 RLast= 1.91D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00309 0.00322 0.01203 0.03394 0.03857 Eigenvalues --- 0.04113 0.04471 0.04624 0.04648 0.04752 Eigenvalues --- 0.07181 0.07355 0.10397 0.10756 0.12125 Eigenvalues --- 0.12319 0.13652 0.14881 0.15575 0.15984 Eigenvalues --- 0.20894 0.23493 0.28123 0.28513 0.31703 Eigenvalues --- 0.32264 0.32964 0.33139 0.33341 0.33451 Eigenvalues --- 0.33635 0.33811 0.34071 0.34239 0.34892 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.74284804D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86984 0.13016 Iteration 1 RMS(Cart)= 0.00042643 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89463 -0.00001 -0.00005 0.00002 -0.00003 2.89460 R2 2.06501 0.00000 0.00001 0.00001 0.00001 2.06503 R3 2.06654 -0.00000 -0.00002 0.00001 -0.00001 2.06653 R4 2.06268 0.00001 0.00003 -0.00003 0.00000 2.06269 R5 2.93607 -0.00001 0.00005 -0.00006 -0.00001 2.93606 R6 2.06616 -0.00000 0.00000 -0.00001 -0.00001 2.06615 R7 2.06958 0.00000 -0.00006 0.00007 0.00001 2.06959 R8 2.89471 -0.00001 0.00003 -0.00003 -0.00001 2.89471 R9 2.06961 -0.00001 -0.00001 -0.00001 -0.00002 2.06959 R10 2.06613 0.00001 0.00003 -0.00000 0.00002 2.06615 R11 2.06503 -0.00000 -0.00004 0.00003 -0.00000 2.06502 R12 2.06652 0.00001 0.00002 -0.00001 0.00002 2.06654 R13 2.06272 -0.00000 -0.00000 -0.00001 -0.00001 2.06271 A1 1.92344 0.00000 0.00012 -0.00009 0.00002 1.92346 A2 1.95734 -0.00001 0.00003 -0.00009 -0.00006 1.95728 A3 1.95190 -0.00000 -0.00011 0.00012 0.00001 1.95191 A4 1.87271 0.00000 -0.00004 0.00006 0.00002 1.87273 A5 1.87615 0.00000 -0.00003 0.00003 -0.00000 1.87615 A6 1.87856 0.00000 0.00003 -0.00002 0.00001 1.87858 A7 2.03466 -0.00002 -0.00019 0.00007 -0.00012 2.03455 A8 1.90738 -0.00118 -0.00004 0.00005 0.00001 1.90739 A9 1.87407 0.00121 0.00009 -0.00004 0.00006 1.87413 A10 1.90126 0.00006 0.00018 -0.00006 0.00012 1.90138 A11 1.89574 -0.00003 -0.00011 0.00002 -0.00009 1.89565 A12 1.84094 -0.00001 0.00009 -0.00005 0.00003 1.84097 A13 2.03481 -0.00003 0.00001 -0.00021 -0.00019 2.03462 A14 1.89555 -0.00001 0.00012 -0.00001 0.00011 1.89567 A15 1.90136 0.00006 0.00001 0.00003 0.00004 1.90140 A16 1.87398 0.00121 -0.00006 0.00014 0.00007 1.87405 A17 1.90738 -0.00118 -0.00001 -0.00002 -0.00003 1.90735 A18 1.84094 -0.00002 -0.00008 0.00010 0.00002 1.84096 A19 1.92342 0.00000 -0.00002 0.00006 0.00003 1.92345 A20 1.95743 -0.00001 -0.00002 -0.00007 -0.00009 1.95734 A21 1.95190 0.00001 0.00004 0.00002 0.00006 1.95196 A22 1.87266 0.00001 0.00007 -0.00003 0.00004 1.87270 A23 1.87614 -0.00000 -0.00001 -0.00002 -0.00003 1.87611 A24 1.87855 -0.00000 -0.00006 0.00005 -0.00001 1.87853 D1 -3.14019 0.00061 -0.00055 0.00026 -0.00029 -3.14048 D2 -0.97569 -0.00032 -0.00048 0.00027 -0.00021 -0.97590 D3 1.01290 -0.00029 -0.00035 0.00021 -0.00014 1.01276 D4 -1.05515 0.00061 -0.00050 0.00021 -0.00029 -1.05544 D5 1.10935 -0.00032 -0.00043 0.00022 -0.00021 1.10914 D6 3.09794 -0.00029 -0.00030 0.00016 -0.00014 3.09780 D7 1.05717 0.00061 -0.00051 0.00020 -0.00031 1.05685 D8 -3.06152 -0.00032 -0.00045 0.00021 -0.00023 -3.06176 D9 -1.07293 -0.00029 -0.00032 0.00015 -0.00016 -1.07309 D10 -0.31416 -0.00308 -0.00000 0.00000 -0.00000 -0.31416 D11 1.80439 -0.00152 0.00002 0.00003 0.00005 1.80444 D12 -2.48199 -0.00152 -0.00001 0.00016 0.00015 -2.48184 D13 -2.48179 -0.00153 0.00004 -0.00007 -0.00002 -2.48182 D14 -0.36324 0.00003 0.00006 -0.00004 0.00003 -0.36322 D15 1.63356 0.00004 0.00004 0.00009 0.00013 1.63369 D16 1.80455 -0.00153 -0.00009 0.00002 -0.00008 1.80447 D17 -2.36009 0.00003 -0.00007 0.00005 -0.00003 -2.36012 D18 -0.36328 0.00004 -0.00010 0.00018 0.00008 -0.36321 D19 -3.14147 0.00062 0.00069 0.00022 0.00091 -3.14056 D20 -1.05644 0.00062 0.00076 0.00017 0.00092 -1.05551 D21 1.05591 0.00062 0.00069 0.00019 0.00088 1.05680 D22 1.01183 -0.00029 0.00058 0.00026 0.00084 1.01267 D23 3.09686 -0.00029 0.00064 0.00021 0.00085 3.09771 D24 -1.07398 -0.00029 0.00057 0.00024 0.00081 -1.07316 D25 -0.97672 -0.00032 0.00071 0.00008 0.00079 -0.97592 D26 1.10831 -0.00032 0.00077 0.00003 0.00080 1.10912 D27 -3.06252 -0.00032 0.00071 0.00006 0.00076 -3.06175 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002030 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-2.832373D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566664 -0.101146 1.053270 2 6 0 0.612083 0.059813 0.088422 3 6 0 2.034224 -0.059777 0.702574 4 6 0 2.140172 0.101133 2.222224 5 1 0 3.180505 -0.000320 2.540886 6 1 0 1.791292 1.081552 2.558294 7 1 0 1.559361 -0.655996 2.752193 8 1 0 -1.511972 0.000219 0.514518 9 1 0 -0.571946 -1.081560 1.537657 10 1 0 -0.554172 0.656012 1.839391 11 1 0 2.443099 -1.043501 0.448559 12 1 0 2.693020 0.664555 0.215987 13 1 0 0.514622 -0.664523 -0.724764 14 1 0 0.516670 1.043539 -0.383375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531759 0.000000 3 C 2.624751 1.553695 0.000000 4 C 2.955391 2.624857 1.531814 0.000000 5 H 4.032920 3.551758 2.167230 1.092763 0.000000 6 H 3.037076 2.921429 2.192110 1.093563 1.760870 7 H 2.777442 2.916401 2.186758 1.091537 1.761439 8 H 1.092765 2.167192 3.551686 4.032939 5.111312 9 H 1.093558 2.192017 2.921220 3.036937 4.031928 10 H 1.091527 2.186663 2.916248 2.777398 3.856252 11 H 3.211290 2.167861 1.095178 2.132567 2.451495 12 H 3.451505 2.170780 1.093360 2.155938 2.466749 13 H 2.155917 1.093359 2.170761 3.451577 4.267618 14 H 2.132573 1.095177 2.167848 3.211391 4.091083 6 7 8 9 10 6 H 0.000000 7 H 1.763650 0.000000 8 H 4.032103 3.856280 0.000000 9 H 3.362388 2.489714 1.760883 0.000000 10 H 2.489800 2.649830 1.761458 1.763666 0.000000 11 H 3.064585 2.497576 4.091001 3.205945 3.715696 12 H 2.544288 3.075935 4.267602 3.931378 3.630395 13 H 3.931556 3.630535 2.466736 2.544229 3.075878 14 H 3.206169 3.715833 2.451554 3.064555 2.497512 11 12 13 14 11 H 0.000000 12 H 1.741839 0.000000 13 H 2.288959 2.719721 0.000000 14 H 2.959558 2.288967 1.741847 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1106513 5.1870313 4.0074156 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2949614012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.40D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000015 -0.000014 -0.000036 Rot= 1.000000 0.000010 0.000001 0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501587741 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026965 -0.003438862 -0.000605568 2 6 0.000240159 0.006472094 0.000701198 3 6 -0.000674571 -0.006472854 0.000301859 4 6 0.000460669 0.003438827 -0.000398371 5 1 0.000001592 -0.000000957 -0.000002152 6 1 0.000001877 -0.000000684 -0.000000815 7 1 0.000002012 -0.000000280 -0.000000619 8 1 -0.000000614 0.000001020 0.000002160 9 1 0.000000229 0.000000932 0.000001031 10 1 0.000000768 0.000000094 0.000001329 11 1 -0.000000440 -0.000000369 -0.000000622 12 1 -0.000000381 -0.000000473 -0.000000811 13 1 -0.000002366 0.000000701 0.000000723 14 1 -0.000001970 0.000000811 0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472854 RMS 0.001612976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003084259 RMS 0.000660088 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.84D-08 DEPred=-2.83D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.66D-03 DXMaxT set to 5.54D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00307 0.00321 0.01204 0.03384 0.03856 Eigenvalues --- 0.04109 0.04471 0.04624 0.04648 0.04758 Eigenvalues --- 0.07163 0.07350 0.10396 0.10754 0.12122 Eigenvalues --- 0.12322 0.13634 0.14895 0.15563 0.15983 Eigenvalues --- 0.20854 0.23422 0.28177 0.28526 0.31905 Eigenvalues --- 0.32274 0.32964 0.33139 0.33351 0.33423 Eigenvalues --- 0.33637 0.33823 0.34073 0.34229 0.35138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.79478438D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99905 -0.00132 0.00227 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89460 -0.00000 -0.00000 -0.00000 -0.00000 2.89460 R2 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R3 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06652 R4 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 R5 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R6 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R7 2.06959 0.00000 -0.00000 0.00000 0.00000 2.06959 R8 2.89471 -0.00000 0.00000 -0.00000 -0.00000 2.89471 R9 2.06959 0.00000 -0.00000 0.00000 -0.00000 2.06959 R10 2.06615 -0.00000 0.00000 -0.00000 -0.00000 2.06615 R11 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 R12 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R13 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 A1 1.92346 -0.00000 0.00000 -0.00001 -0.00001 1.92346 A2 1.95728 -0.00000 0.00000 0.00000 0.00000 1.95728 A3 1.95191 0.00000 -0.00000 0.00000 0.00000 1.95191 A4 1.87273 0.00000 -0.00000 0.00000 0.00000 1.87273 A5 1.87615 0.00000 -0.00000 -0.00000 -0.00000 1.87615 A6 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A7 2.03455 0.00001 -0.00000 0.00001 0.00001 2.03455 A8 1.90739 -0.00119 -0.00000 -0.00000 -0.00000 1.90739 A9 1.87413 0.00120 0.00000 -0.00001 -0.00001 1.87412 A10 1.90138 0.00004 0.00000 -0.00000 0.00000 1.90138 A11 1.89565 -0.00003 -0.00000 0.00000 0.00000 1.89565 A12 1.84097 -0.00001 0.00000 -0.00000 -0.00000 1.84097 A13 2.03462 0.00001 0.00000 -0.00000 -0.00000 2.03461 A14 1.89567 -0.00003 0.00000 0.00001 0.00001 1.89567 A15 1.90140 0.00005 0.00000 0.00001 0.00001 1.90141 A16 1.87405 0.00120 -0.00000 -0.00000 -0.00001 1.87405 A17 1.90735 -0.00119 -0.00000 -0.00001 -0.00000 1.90735 A18 1.84096 -0.00001 -0.00000 0.00000 0.00000 1.84096 A19 1.92345 -0.00000 -0.00000 -0.00000 -0.00000 1.92345 A20 1.95734 -0.00000 -0.00000 0.00000 0.00000 1.95734 A21 1.95196 0.00000 0.00000 0.00000 0.00000 1.95196 A22 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A23 1.87611 -0.00000 -0.00000 -0.00000 -0.00000 1.87611 A24 1.87853 0.00000 -0.00000 0.00000 0.00000 1.87853 D1 -3.14048 0.00061 -0.00001 -0.00000 -0.00001 -3.14049 D2 -0.97590 -0.00032 -0.00001 0.00000 -0.00001 -0.97591 D3 1.01276 -0.00030 -0.00001 -0.00001 -0.00001 1.01275 D4 -1.05544 0.00061 -0.00001 -0.00000 -0.00001 -1.05545 D5 1.10914 -0.00032 -0.00001 0.00000 -0.00001 1.10913 D6 3.09780 -0.00030 -0.00001 -0.00001 -0.00001 3.09779 D7 1.05685 0.00061 -0.00001 0.00000 -0.00001 1.05684 D8 -3.06176 -0.00032 -0.00001 0.00000 -0.00000 -3.06176 D9 -1.07309 -0.00030 -0.00001 -0.00000 -0.00001 -1.07310 D10 -0.31416 -0.00308 -0.00000 0.00000 -0.00000 -0.31416 D11 1.80444 -0.00152 0.00000 -0.00001 -0.00001 1.80443 D12 -2.48184 -0.00153 -0.00000 0.00000 0.00000 -2.48184 D13 -2.48182 -0.00153 0.00000 -0.00001 -0.00000 -2.48182 D14 -0.36322 0.00003 0.00000 -0.00001 -0.00001 -0.36322 D15 1.63369 0.00003 0.00000 -0.00000 0.00000 1.63369 D16 1.80447 -0.00152 -0.00000 -0.00000 -0.00000 1.80447 D17 -2.36012 0.00004 -0.00000 -0.00001 -0.00001 -2.36013 D18 -0.36321 0.00004 -0.00000 0.00000 -0.00000 -0.36321 D19 -3.14056 0.00061 0.00001 -0.00000 0.00001 -3.14055 D20 -1.05551 0.00061 0.00001 -0.00000 0.00001 -1.05551 D21 1.05680 0.00061 0.00001 0.00000 0.00001 1.05681 D22 1.01267 -0.00030 0.00001 -0.00000 0.00001 1.01267 D23 3.09771 -0.00030 0.00001 -0.00000 0.00001 3.09772 D24 -1.07316 -0.00030 0.00001 0.00000 0.00001 -1.07315 D25 -0.97592 -0.00032 0.00001 -0.00000 0.00001 -0.97591 D26 1.10912 -0.00032 0.00001 -0.00000 0.00001 1.10913 D27 -3.06175 -0.00032 0.00001 0.00000 0.00002 -3.06174 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-2.102390D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5537 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0952 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5318 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0934 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2063 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.144 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8361 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2994 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4953 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6345 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5709 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.2854 -DE/DX = -0.0012 ! ! A9 A(1,2,14) 107.3796 -DE/DX = 0.0012 ! ! A10 A(3,2,13) 108.9408 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6127 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4798 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.575 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6137 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9423 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.3754 -DE/DX = 0.0012 ! ! A17 A(4,3,12) 109.2832 -DE/DX = -0.0012 ! ! A18 A(11,3,12) 105.4791 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2056 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1472 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8392 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.298 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4931 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.632 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.9363 -DE/DX = 0.0006 ! ! D2 D(8,1,2,13) -55.9152 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 58.0268 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -60.472 -DE/DX = 0.0006 ! ! D5 D(9,1,2,13) 63.549 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) 177.491 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 60.5532 -DE/DX = 0.0006 ! ! D8 D(10,1,2,13) -175.4257 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -61.4838 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -18.0002 -DE/DX = -0.0031 ! ! D11 D(1,2,3,11) 103.3867 -DE/DX = -0.0015 ! ! D12 D(1,2,3,12) -142.1989 -DE/DX = -0.0015 ! ! D13 D(13,2,3,4) -142.1976 -DE/DX = -0.0015 ! ! D14 D(13,2,3,11) -20.8107 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 93.6037 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 103.3885 -DE/DX = -0.0015 ! ! D17 D(14,2,3,11) -135.2247 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -20.8103 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.9406 -DE/DX = 0.0006 ! ! D20 D(2,3,4,6) -60.4765 -DE/DX = 0.0006 ! ! D21 D(2,3,4,7) 60.55 -DE/DX = 0.0006 ! ! D22 D(11,3,4,5) 58.0215 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) 177.4856 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -61.4878 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -55.9163 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 63.5478 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -175.4256 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833041 RMS(Int)= 0.00637567 Iteration 2 RMS(Cart)= 0.00004403 RMS(Int)= 0.00637560 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637560 Iteration 1 RMS(Cart)= 0.00548694 RMS(Int)= 0.00420115 Iteration 2 RMS(Cart)= 0.00361520 RMS(Int)= 0.00464903 Iteration 3 RMS(Cart)= 0.00238217 RMS(Int)= 0.00534436 Iteration 4 RMS(Cart)= 0.00156979 RMS(Int)= 0.00591821 Iteration 5 RMS(Cart)= 0.00103451 RMS(Int)= 0.00633268 Iteration 6 RMS(Cart)= 0.00068177 RMS(Int)= 0.00661851 Iteration 7 RMS(Cart)= 0.00044932 RMS(Int)= 0.00681167 Iteration 8 RMS(Cart)= 0.00029613 RMS(Int)= 0.00694087 Iteration 9 RMS(Cart)= 0.00019517 RMS(Int)= 0.00702679 Iteration 10 RMS(Cart)= 0.00012863 RMS(Int)= 0.00708375 Iteration 11 RMS(Cart)= 0.00008478 RMS(Int)= 0.00712142 Iteration 12 RMS(Cart)= 0.00005588 RMS(Int)= 0.00714631 Iteration 13 RMS(Cart)= 0.00003683 RMS(Int)= 0.00716274 Iteration 14 RMS(Cart)= 0.00002427 RMS(Int)= 0.00717358 Iteration 15 RMS(Cart)= 0.00001600 RMS(Int)= 0.00718073 Iteration 16 RMS(Cart)= 0.00001054 RMS(Int)= 0.00718544 Iteration 17 RMS(Cart)= 0.00000695 RMS(Int)= 0.00718855 Iteration 18 RMS(Cart)= 0.00000458 RMS(Int)= 0.00719060 Iteration 19 RMS(Cart)= 0.00000302 RMS(Int)= 0.00719195 Iteration 20 RMS(Cart)= 0.00000199 RMS(Int)= 0.00719284 Iteration 21 RMS(Cart)= 0.00000131 RMS(Int)= 0.00719342 Iteration 22 RMS(Cart)= 0.00000086 RMS(Int)= 0.00719381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562636 -0.086643 1.057207 2 6 0 0.612896 0.045103 0.084000 3 6 0 2.036891 -0.045073 0.698946 4 6 0 2.134543 0.086631 2.221986 5 1 0 3.175361 -0.003112 2.542594 6 1 0 1.767309 1.053775 2.576569 7 1 0 1.565201 -0.691212 2.734178 8 1 0 -1.509688 0.003038 0.519435 9 1 0 -0.568827 -1.053788 1.567634 10 1 0 -0.545053 0.691217 1.822801 11 1 0 2.463191 -1.023460 0.453025 12 1 0 2.682253 0.687092 0.206096 13 1 0 0.529205 -0.687063 -0.723704 14 1 0 0.499648 1.023494 -0.394934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531784 0.000000 3 C 2.624427 1.553722 0.000000 4 C 2.943044 2.624523 1.531840 0.000000 5 H 4.023179 3.551512 2.167236 1.092769 0.000000 6 H 3.006269 2.926258 2.192170 1.093598 1.760901 7 H 2.775864 2.910754 2.186813 1.091573 1.761477 8 H 1.092771 2.167195 3.551444 4.023193 5.103223 9 H 1.093592 2.192077 2.926071 3.006151 4.009165 10 H 1.091563 2.186718 2.910602 2.775808 3.852489 11 H 3.224638 2.168317 1.095194 2.114127 2.431994 12 H 3.442726 2.170091 1.093371 2.173557 2.485711 13 H 2.173537 1.093370 2.170070 3.442791 4.258948 14 H 2.114134 1.095194 2.168300 3.224727 4.103953 6 7 8 9 10 6 H 0.000000 7 H 1.763708 0.000000 8 H 4.009308 3.852532 0.000000 9 H 3.304134 2.458934 1.760915 0.000000 10 H 2.458990 2.682329 1.761497 1.763723 0.000000 11 H 3.050999 2.473950 4.103885 3.230543 3.723699 12 H 2.567240 3.088482 4.258929 3.931154 3.609606 13 H 3.931313 3.609744 2.485703 2.567176 3.088426 14 H 3.230744 3.723836 2.432042 3.050969 2.473894 11 12 13 14 11 H 0.000000 12 H 1.742111 0.000000 13 H 2.288702 2.718170 0.000000 14 H 2.960499 2.288705 1.742117 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0650982 5.2185198 4.0134713 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3551924634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.10D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000524 0.003831 -0.001207 Rot= 1.000000 -0.000293 -0.000000 0.000679 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500825264 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354274 -0.006249221 -0.000933918 2 6 0.000055007 0.009994424 0.001139149 3 6 -0.000872669 -0.009995329 0.000746372 4 6 0.000927093 0.006249803 -0.000389874 5 1 0.000005928 0.000018104 -0.000005955 6 1 0.000145668 -0.000063610 0.000441908 7 1 0.000025042 0.000005533 -0.000429731 8 1 -0.000000881 -0.000017997 -0.000003487 9 1 -0.000422351 0.000064359 0.000198326 10 1 0.000301868 -0.000005839 -0.000311178 11 1 -0.000069732 0.000133149 -0.002059557 12 1 0.000297817 0.000484199 0.001888798 13 1 -0.001582623 -0.000484055 0.001079213 14 1 0.001544108 -0.000133519 -0.001360064 ------------------------------------------------------------------- Cartesian Forces: Max 0.009995329 RMS 0.002671113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005188037 RMS 0.001264717 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00321 0.01206 0.03375 0.03860 Eigenvalues --- 0.04109 0.04471 0.04624 0.04648 0.04760 Eigenvalues --- 0.07164 0.07345 0.10392 0.10752 0.12123 Eigenvalues --- 0.12322 0.13620 0.14894 0.15568 0.15976 Eigenvalues --- 0.20868 0.23401 0.28171 0.28527 0.31898 Eigenvalues --- 0.32274 0.32965 0.33140 0.33350 0.33422 Eigenvalues --- 0.33636 0.33819 0.34072 0.34226 0.35139 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45510677D-04 EMin= 3.06856282D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01655973 RMS(Int)= 0.00026145 Iteration 2 RMS(Cart)= 0.00029033 RMS(Int)= 0.00007794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007794 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89465 0.00023 0.00000 0.00041 0.00041 2.89506 R2 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 R3 2.06659 0.00004 0.00000 -0.00048 -0.00048 2.06611 R4 2.06275 -0.00022 0.00000 0.00007 0.00007 2.06282 R5 2.93611 0.00068 0.00000 0.00346 0.00346 2.93957 R6 2.06617 -0.00035 0.00000 -0.00018 -0.00018 2.06599 R7 2.06962 0.00032 0.00000 -0.00057 -0.00057 2.06904 R8 2.89476 0.00023 0.00000 0.00036 0.00036 2.89512 R9 2.06962 0.00032 0.00000 -0.00058 -0.00058 2.06904 R10 2.06617 -0.00035 0.00000 -0.00020 -0.00020 2.06597 R11 2.06503 0.00000 0.00000 0.00003 0.00003 2.06506 R12 2.06660 0.00004 0.00000 -0.00051 -0.00051 2.06609 R13 2.06277 -0.00022 0.00000 0.00009 0.00009 2.06286 A1 1.92343 -0.00004 0.00000 -0.00078 -0.00078 1.92265 A2 1.95730 0.00080 0.00000 0.00063 0.00063 1.95792 A3 1.95192 -0.00068 0.00000 0.00047 0.00046 1.95238 A4 1.87273 -0.00028 0.00000 -0.00013 -0.00013 1.87260 A5 1.87616 0.00022 0.00000 -0.00021 -0.00021 1.87594 A6 1.87858 -0.00003 0.00000 -0.00001 -0.00001 1.87857 A7 2.03409 0.00092 0.00000 0.00261 0.00246 2.03655 A8 1.93158 -0.00339 0.00000 -0.02657 -0.02652 1.90506 A9 1.84972 0.00285 0.00000 0.02419 0.02419 1.87391 A10 1.90040 0.00096 0.00000 0.00181 0.00167 1.90207 A11 1.89621 -0.00138 0.00000 -0.00016 -0.00036 1.89585 A12 1.84134 0.00001 0.00000 -0.00115 -0.00096 1.84038 A13 2.03415 0.00093 0.00000 0.00264 0.00248 2.03664 A14 1.89623 -0.00138 0.00000 -0.00035 -0.00055 1.89568 A15 1.90043 0.00096 0.00000 0.00187 0.00173 1.90216 A16 1.84965 0.00285 0.00000 0.02426 0.02426 1.87391 A17 1.93154 -0.00339 0.00000 -0.02659 -0.02654 1.90500 A18 1.84134 0.00001 0.00000 -0.00110 -0.00091 1.84043 A19 1.92342 -0.00004 0.00000 -0.00073 -0.00073 1.92269 A20 1.95735 0.00080 0.00000 0.00066 0.00066 1.95801 A21 1.95197 -0.00067 0.00000 0.00043 0.00043 1.95240 A22 1.87270 -0.00028 0.00000 -0.00018 -0.00018 1.87252 A23 1.87611 0.00021 0.00000 -0.00023 -0.00023 1.87588 A24 1.87853 -0.00003 0.00000 0.00002 0.00001 1.87855 D1 3.13022 0.00050 0.00000 0.00661 0.00661 3.13683 D2 -0.96934 -0.00039 0.00000 -0.01204 -0.01194 -0.98128 D3 1.01864 -0.00047 0.00000 -0.01310 -0.01322 1.00543 D4 -1.06793 0.00064 0.00000 0.00633 0.00634 -1.06160 D5 1.11570 -0.00025 0.00000 -0.01232 -0.01222 1.10348 D6 3.10367 -0.00033 0.00000 -0.01338 -0.01349 3.09018 D7 1.04437 0.00069 0.00000 0.00709 0.00710 1.05148 D8 -3.05518 -0.00020 0.00000 -0.01156 -0.01145 -3.06664 D9 -1.06720 -0.00028 0.00000 -0.01262 -0.01273 -1.07993 D10 -0.25133 -0.00519 0.00000 0.00000 -0.00000 -0.25133 D11 1.83538 -0.00190 0.00000 0.03314 0.03312 1.86850 D12 -2.45066 -0.00211 0.00000 0.03264 0.03267 -2.41800 D13 -2.45064 -0.00212 0.00000 0.03269 0.03271 -2.41794 D14 -0.36393 0.00117 0.00000 0.06582 0.06583 -0.29810 D15 1.63321 0.00096 0.00000 0.06533 0.06537 1.69859 D16 1.83542 -0.00191 0.00000 0.03318 0.03316 1.86858 D17 -2.36106 0.00138 0.00000 0.06631 0.06628 -2.29478 D18 -0.36391 0.00117 0.00000 0.06582 0.06583 -0.29809 D19 3.13016 0.00050 0.00000 0.00591 0.00592 3.13608 D20 -1.06799 0.00064 0.00000 0.00562 0.00563 -1.06236 D21 1.04434 0.00069 0.00000 0.00642 0.00642 1.05076 D22 1.01857 -0.00047 0.00000 -0.01362 -0.01373 1.00484 D23 3.10360 -0.00033 0.00000 -0.01391 -0.01403 3.08958 D24 -1.06725 -0.00028 0.00000 -0.01312 -0.01323 -1.08048 D25 -0.96934 -0.00039 0.00000 -0.01265 -0.01255 -0.98189 D26 1.11569 -0.00025 0.00000 -0.01294 -0.01284 1.10285 D27 -3.05516 -0.00020 0.00000 -0.01215 -0.01205 -3.06721 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.052652 0.001800 NO RMS Displacement 0.016518 0.001200 NO Predicted change in Energy=-2.285621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567045 -0.082164 1.055814 2 6 0 0.611397 0.047345 0.085493 3 6 0 2.036837 -0.047208 0.701067 4 6 0 2.138598 0.082119 2.224235 5 1 0 3.180875 -0.005004 2.540845 6 1 0 1.769883 1.047150 2.582187 7 1 0 1.573749 -0.698581 2.737151 8 1 0 -1.512167 0.004206 0.514122 9 1 0 -0.574195 -1.046990 1.570056 10 1 0 -0.553507 0.698864 1.818308 11 1 0 2.473337 -1.012675 0.425163 12 1 0 2.676780 0.705944 0.233669 13 1 0 0.512983 -0.705799 -0.700851 14 1 0 0.512768 1.012793 -0.421426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531999 0.000000 3 C 2.628168 1.555554 0.000000 4 C 2.951728 2.628264 1.532032 0.000000 5 H 4.032143 3.554393 2.166885 1.092783 0.000000 6 H 3.011046 2.928341 2.192600 1.093327 1.760578 7 H 2.791033 2.917845 2.187322 1.091618 1.761374 8 H 1.092770 2.166819 3.554295 4.032201 5.111980 9 H 1.093336 2.192515 2.927830 3.010329 4.016057 10 H 1.091597 2.187264 2.918001 2.791519 3.868217 11 H 3.241526 2.169295 1.094889 2.132436 2.447881 12 H 3.437940 2.172904 1.093263 2.154333 2.466296 13 H 2.154357 1.093274 2.172843 3.437960 4.256449 14 H 2.132408 1.094890 2.169418 3.241759 4.114578 6 7 8 9 10 6 H 0.000000 7 H 1.763536 0.000000 8 H 4.017023 3.867641 0.000000 9 H 3.302201 2.469243 1.760625 0.000000 10 H 2.470416 2.705983 1.761386 1.763537 0.000000 11 H 3.064389 2.500640 4.114147 3.255673 3.745931 12 H 2.540555 3.075189 4.256567 3.927791 3.598039 13 H 3.928227 3.597935 2.466069 2.540745 3.075165 14 H 3.256257 3.745810 2.448031 3.064342 2.500380 11 12 13 14 11 H 0.000000 12 H 1.741180 0.000000 13 H 2.281462 2.747429 0.000000 14 H 2.943308 2.281721 1.741160 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0847547 5.1931219 4.0004844 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2524074372 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000531 0.003571 0.001246 Rot= 1.000000 -0.000278 -0.000001 0.000623 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501056422 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007531 -0.003110156 -0.000435146 2 6 0.000181041 0.005939369 0.000564488 3 6 -0.000550269 -0.005940423 0.000244154 4 6 0.000332156 0.003090114 -0.000283984 5 1 -0.000002029 -0.000006424 -0.000001819 6 1 -0.000009271 0.000003171 -0.000010931 7 1 0.000011884 0.000003490 0.000006467 8 1 -0.000008096 0.000006830 0.000005156 9 1 0.000006409 0.000004518 -0.000007521 10 1 -0.000001176 0.000003431 0.000002325 11 1 0.000022430 0.000018641 -0.000077798 12 1 -0.000022245 0.000059177 0.000020792 13 1 -0.000006739 -0.000056639 0.000039356 14 1 0.000053436 -0.000015097 -0.000065540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940423 RMS 0.001471192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766066 RMS 0.000592275 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.31D-04 DEPred=-2.29D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 9.3113D-01 4.8834D-01 Trust test= 1.01D+00 RLast= 1.63D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00322 0.01176 0.03384 0.03856 Eigenvalues --- 0.04109 0.04470 0.04624 0.04649 0.04757 Eigenvalues --- 0.07169 0.07355 0.10398 0.10766 0.12122 Eigenvalues --- 0.12323 0.13634 0.14922 0.15604 0.15983 Eigenvalues --- 0.20854 0.23402 0.28177 0.28526 0.31926 Eigenvalues --- 0.32281 0.32965 0.33140 0.33351 0.33423 Eigenvalues --- 0.33638 0.33823 0.34073 0.34230 0.35152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32551910D-07 EMin= 3.06807566D-03 Quartic linear search produced a step of 0.04293. Iteration 1 RMS(Cart)= 0.00104533 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89506 -0.00001 0.00002 -0.00010 -0.00008 2.89498 R2 2.06504 0.00001 -0.00000 0.00002 0.00002 2.06505 R3 2.06611 -0.00001 -0.00002 -0.00003 -0.00005 2.06605 R4 2.06282 0.00000 0.00000 0.00004 0.00004 2.06286 R5 2.93957 -0.00007 0.00015 -0.00028 -0.00013 2.93944 R6 2.06599 0.00001 -0.00001 0.00011 0.00010 2.06609 R7 2.06904 0.00001 -0.00002 -0.00003 -0.00005 2.06899 R8 2.89512 -0.00000 0.00002 -0.00005 -0.00003 2.89509 R9 2.06904 0.00001 -0.00002 -0.00003 -0.00005 2.06899 R10 2.06597 0.00002 -0.00001 0.00014 0.00013 2.06610 R11 2.06506 -0.00000 0.00000 -0.00001 -0.00001 2.06505 R12 2.06609 0.00000 -0.00002 0.00000 -0.00002 2.06607 R13 2.06286 -0.00000 0.00000 0.00002 0.00002 2.06288 A1 1.92265 0.00001 -0.00003 0.00017 0.00014 1.92279 A2 1.95792 -0.00001 0.00003 -0.00041 -0.00038 1.95754 A3 1.95238 0.00000 0.00002 0.00023 0.00025 1.95263 A4 1.87260 0.00000 -0.00001 0.00008 0.00007 1.87267 A5 1.87594 -0.00001 -0.00001 -0.00008 -0.00009 1.87586 A6 1.87857 0.00001 -0.00000 0.00001 0.00001 1.87858 A7 2.03655 0.00002 0.00011 -0.00004 0.00006 2.03661 A8 1.90506 -0.00107 -0.00114 0.00013 -0.00101 1.90405 A9 1.87391 0.00111 0.00104 0.00032 0.00135 1.87526 A10 1.90207 0.00003 0.00007 -0.00073 -0.00066 1.90141 A11 1.89585 -0.00006 -0.00002 0.00028 0.00025 1.89610 A12 1.84038 -0.00001 -0.00004 0.00007 0.00004 1.84042 A13 2.03664 0.00002 0.00011 -0.00003 0.00007 2.03670 A14 1.89568 -0.00004 -0.00002 0.00051 0.00048 1.89616 A15 1.90216 0.00002 0.00007 -0.00080 -0.00073 1.90142 A16 1.87391 0.00110 0.00104 0.00023 0.00127 1.87518 A17 1.90500 -0.00107 -0.00114 0.00012 -0.00102 1.90398 A18 1.84043 -0.00001 -0.00004 0.00000 -0.00003 1.84040 A19 1.92269 0.00000 -0.00003 0.00009 0.00006 1.92275 A20 1.95801 -0.00002 0.00003 -0.00044 -0.00041 1.95760 A21 1.95240 0.00002 0.00002 0.00032 0.00034 1.95274 A22 1.87252 0.00001 -0.00001 0.00013 0.00012 1.87264 A23 1.87588 -0.00001 -0.00001 -0.00008 -0.00009 1.87579 A24 1.87855 0.00000 0.00000 -0.00002 -0.00002 1.87853 D1 3.13683 0.00055 0.00028 0.00001 0.00030 3.13713 D2 -0.98128 -0.00030 -0.00051 -0.00089 -0.00139 -0.98267 D3 1.00543 -0.00026 -0.00057 -0.00057 -0.00115 1.00428 D4 -1.06160 0.00056 0.00027 -0.00004 0.00023 -1.06137 D5 1.10348 -0.00030 -0.00052 -0.00094 -0.00146 1.10202 D6 3.09018 -0.00026 -0.00058 -0.00063 -0.00121 3.08897 D7 1.05148 0.00055 0.00030 -0.00015 0.00015 1.05163 D8 -3.06664 -0.00030 -0.00049 -0.00105 -0.00154 -3.06817 D9 -1.07993 -0.00026 -0.00055 -0.00074 -0.00129 -1.08122 D10 -0.25133 -0.00277 -0.00000 0.00000 0.00000 -0.25133 D11 1.86850 -0.00133 0.00142 0.00069 0.00211 1.87062 D12 -2.41800 -0.00135 0.00140 0.00054 0.00195 -2.41605 D13 -2.41794 -0.00135 0.00140 0.00046 0.00187 -2.41607 D14 -0.29810 0.00008 0.00283 0.00115 0.00398 -0.29412 D15 1.69859 0.00006 0.00281 0.00100 0.00381 1.70240 D16 1.86858 -0.00133 0.00142 0.00061 0.00204 1.87061 D17 -2.29478 0.00010 0.00285 0.00130 0.00415 -2.29063 D18 -0.29809 0.00008 0.00283 0.00115 0.00398 -0.29411 D19 3.13608 0.00056 0.00025 0.00116 0.00141 3.13750 D20 -1.06236 0.00057 0.00024 0.00110 0.00134 -1.06102 D21 1.05076 0.00056 0.00028 0.00099 0.00127 1.05203 D22 1.00484 -0.00027 -0.00059 0.00033 -0.00027 1.00457 D23 3.08958 -0.00026 -0.00060 0.00026 -0.00034 3.08923 D24 -1.08048 -0.00027 -0.00057 0.00016 -0.00041 -1.08089 D25 -0.98189 -0.00029 -0.00054 0.00015 -0.00039 -0.98227 D26 1.10285 -0.00029 -0.00055 0.00008 -0.00046 1.10239 D27 -3.06721 -0.00029 -0.00052 -0.00002 -0.00053 -3.06774 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-5.849174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567142 -0.081572 1.055825 2 6 0 0.611385 0.047550 0.085621 3 6 0 2.036719 -0.047578 0.701170 4 6 0 2.138617 0.081586 2.224326 5 1 0 3.181017 -0.004516 2.540795 6 1 0 1.768959 1.046316 2.582082 7 1 0 1.574640 -0.699564 2.737543 8 1 0 -1.512279 0.004882 0.514153 9 1 0 -0.574224 -1.046429 1.569950 10 1 0 -0.553668 0.699399 1.818408 11 1 0 2.474127 -1.012142 0.423657 12 1 0 2.675846 0.706980 0.234768 13 1 0 0.512718 -0.707026 -0.699392 14 1 0 0.513581 1.012115 -0.423074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531958 0.000000 3 C 2.628123 1.555483 0.000000 4 C 2.951805 2.628242 1.532016 0.000000 5 H 4.032340 3.554377 2.166908 1.092777 0.000000 6 H 3.009811 2.927427 2.192289 1.093317 1.760642 7 H 2.792368 2.918686 2.187559 1.091630 1.761320 8 H 1.092779 2.166889 3.554309 4.032322 5.112181 9 H 1.093309 2.192189 2.927372 3.010006 4.016212 10 H 1.091618 2.187420 2.918270 2.791928 3.868489 11 H 3.242671 2.169568 1.094862 2.133358 2.448933 12 H 3.436994 2.172348 1.093331 2.153619 2.465600 13 H 2.153620 1.093328 2.172331 3.437089 4.255837 14 H 2.133368 1.094862 2.169522 3.242739 4.115006 6 7 8 9 10 6 H 0.000000 7 H 1.763526 0.000000 8 H 4.015898 3.868950 0.000000 9 H 3.300682 2.470062 1.760656 0.000000 10 H 2.469442 2.707692 1.761354 1.763539 0.000000 11 H 3.064851 2.502169 4.115089 3.256932 3.747298 12 H 2.539188 3.074882 4.255748 3.926845 3.596906 13 H 3.926884 3.597256 2.465789 2.539006 3.074821 14 H 3.257009 3.747691 2.448881 3.064811 2.502210 11 12 13 14 11 H 0.000000 12 H 1.741192 0.000000 13 H 2.280671 2.747943 0.000000 14 H 2.942501 2.280627 1.741206 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0851684 5.1930654 4.0004990 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2531705926 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 2.12D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000050 0.000376 0.000085 Rot= 1.000000 -0.000021 0.000002 0.000082 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.501056995 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016428 -0.002983586 -0.000415382 2 6 0.000162289 0.005617220 0.000476049 3 6 -0.000458532 -0.005617790 0.000212193 4 6 0.000318278 0.002984764 -0.000276499 5 1 0.000001446 -0.000000938 -0.000002210 6 1 0.000002344 -0.000000444 -0.000000063 7 1 0.000002277 0.000000359 -0.000001971 8 1 0.000000691 0.000000775 0.000001633 9 1 -0.000000366 -0.000000131 0.000002769 10 1 -0.000000748 0.000000116 -0.000000670 11 1 -0.000002899 0.000000855 -0.000000578 12 1 0.000004343 -0.000003158 0.000003839 13 1 -0.000009990 0.000003480 -0.000001376 14 1 -0.000002706 -0.000001521 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005617790 RMS 0.001395421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659548 RMS 0.000569167 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 97 out of 101 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= -5.73D-07 DEPred=-5.85D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.02D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00308 0.00322 0.01170 0.03385 0.03856 Eigenvalues --- 0.04108 0.04470 0.04624 0.04649 0.04757 Eigenvalues --- 0.07228 0.07363 0.10401 0.10719 0.12122 Eigenvalues --- 0.12323 0.13636 0.14928 0.15610 0.15987 Eigenvalues --- 0.20855 0.23562 0.28190 0.28528 0.31956 Eigenvalues --- 0.32283 0.32965 0.33143 0.33352 0.33423 Eigenvalues --- 0.33638 0.33826 0.34073 0.34232 0.35157 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.31469477D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96841 0.03159 Iteration 1 RMS(Cart)= 0.00007495 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89498 -0.00000 0.00000 0.00000 0.00001 2.89499 R2 2.06505 -0.00000 -0.00000 0.00000 -0.00000 2.06505 R3 2.06605 0.00000 0.00000 0.00000 0.00000 2.06606 R4 2.06286 -0.00000 -0.00000 -0.00000 -0.00001 2.06285 R5 2.93944 0.00001 0.00000 0.00003 0.00004 2.93947 R6 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06609 R7 2.06899 -0.00000 0.00000 -0.00001 -0.00000 2.06898 R8 2.89509 -0.00000 0.00000 -0.00000 -0.00000 2.89509 R9 2.06899 -0.00000 0.00000 -0.00001 -0.00001 2.06898 R10 2.06610 -0.00000 -0.00000 -0.00000 -0.00001 2.06609 R11 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 R12 2.06607 -0.00000 0.00000 -0.00000 -0.00000 2.06607 R13 2.06288 -0.00000 -0.00000 -0.00000 -0.00001 2.06288 A1 1.92279 -0.00000 -0.00000 -0.00002 -0.00003 1.92276 A2 1.95754 0.00000 0.00001 0.00001 0.00002 1.95756 A3 1.95263 0.00000 -0.00001 0.00001 0.00001 1.95264 A4 1.87267 0.00000 -0.00000 0.00000 -0.00000 1.87267 A5 1.87586 -0.00000 0.00000 -0.00001 -0.00001 1.87585 A6 1.87858 -0.00000 -0.00000 0.00001 0.00001 1.87859 A7 2.03661 0.00000 -0.00000 -0.00002 -0.00002 2.03659 A8 1.90405 -0.00103 0.00003 -0.00006 -0.00003 1.90403 A9 1.87526 0.00103 -0.00004 0.00002 -0.00003 1.87523 A10 1.90141 0.00005 0.00002 0.00007 0.00009 1.90149 A11 1.89610 -0.00003 -0.00001 0.00001 0.00000 1.89610 A12 1.84042 -0.00001 -0.00000 -0.00001 -0.00001 1.84041 A13 2.03670 0.00001 -0.00000 -0.00001 -0.00001 2.03669 A14 1.89616 -0.00003 -0.00002 -0.00001 -0.00003 1.89613 A15 1.90142 0.00004 0.00002 0.00006 0.00008 1.90150 A16 1.87518 0.00103 -0.00004 0.00003 -0.00001 1.87517 A17 1.90398 -0.00103 0.00003 -0.00006 -0.00003 1.90395 A18 1.84040 -0.00001 0.00000 -0.00000 -0.00000 1.84039 A19 1.92275 -0.00000 -0.00000 -0.00001 -0.00001 1.92274 A20 1.95760 0.00000 0.00001 -0.00000 0.00001 1.95762 A21 1.95274 -0.00000 -0.00001 0.00001 -0.00001 1.95274 A22 1.87264 -0.00000 -0.00000 0.00000 -0.00000 1.87264 A23 1.87579 0.00000 0.00000 -0.00001 -0.00000 1.87579 A24 1.87853 0.00000 0.00000 0.00000 0.00000 1.87854 D1 3.13713 0.00053 -0.00001 0.00015 0.00014 3.13727 D2 -0.98267 -0.00027 0.00004 0.00018 0.00022 -0.98245 D3 1.00428 -0.00026 0.00004 0.00014 0.00018 1.00445 D4 -1.06137 0.00053 -0.00001 0.00015 0.00014 -1.06123 D5 1.10202 -0.00027 0.00005 0.00017 0.00021 1.10223 D6 3.08897 -0.00026 0.00004 0.00013 0.00017 3.08914 D7 1.05163 0.00053 -0.00000 0.00017 0.00017 1.05179 D8 -3.06817 -0.00027 0.00005 0.00019 0.00024 -3.06793 D9 -1.08122 -0.00026 0.00004 0.00016 0.00020 -1.08102 D10 -0.25133 -0.00266 -0.00000 0.00000 -0.00000 -0.25133 D11 1.87062 -0.00131 -0.00007 0.00002 -0.00004 1.87057 D12 -2.41605 -0.00132 -0.00006 0.00004 -0.00002 -2.41607 D13 -2.41607 -0.00132 -0.00006 0.00004 -0.00002 -2.41609 D14 -0.29412 0.00003 -0.00013 0.00006 -0.00006 -0.29418 D15 1.70240 0.00003 -0.00012 0.00008 -0.00004 1.70236 D16 1.87061 -0.00131 -0.00006 0.00001 -0.00005 1.87056 D17 -2.29063 0.00003 -0.00013 0.00004 -0.00009 -2.29072 D18 -0.29411 0.00003 -0.00013 0.00006 -0.00007 -0.29418 D19 3.13750 0.00053 -0.00004 -0.00001 -0.00006 3.13744 D20 -1.06102 0.00053 -0.00004 -0.00002 -0.00006 -1.06108 D21 1.05203 0.00053 -0.00004 -0.00001 -0.00005 1.05199 D22 1.00457 -0.00026 0.00001 -0.00001 -0.00001 1.00456 D23 3.08923 -0.00026 0.00001 -0.00002 -0.00001 3.08923 D24 -1.08089 -0.00026 0.00001 -0.00001 0.00001 -1.08089 D25 -0.98227 -0.00027 0.00001 0.00000 0.00002 -0.98226 D26 1.10239 -0.00027 0.00001 0.00000 0.00002 1.10240 D27 -3.06774 -0.00027 0.00002 0.00001 0.00003 -3.06771 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.330881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5555 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1676 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.159 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8774 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2961 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4786 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6894 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.0943 -DE/DX = -0.001 ! ! A9 A(1,2,14) 107.4446 -DE/DX = 0.001 ! ! A10 A(3,2,13) 108.9425 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6386 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4483 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.6944 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6422 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9436 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.44 -DE/DX = 0.001 ! ! A17 A(4,3,12) 109.09 -DE/DX = -0.001 ! ! A18 A(11,3,12) 105.4469 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1653 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1625 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8838 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2944 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4748 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.632 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.7444 -DE/DX = 0.0005 ! ! D2 D(8,1,2,13) -56.3029 -DE/DX = -0.0003 ! ! D3 D(8,1,2,14) 57.541 -DE/DX = -0.0003 ! ! D4 D(9,1,2,3) -60.8119 -DE/DX = 0.0005 ! ! D5 D(9,1,2,13) 63.1409 -DE/DX = -0.0003 ! ! D6 D(9,1,2,14) 176.9847 -DE/DX = -0.0003 ! ! D7 D(10,1,2,3) 60.2538 -DE/DX = 0.0005 ! ! D8 D(10,1,2,13) -175.7935 -DE/DX = -0.0003 ! ! D9 D(10,1,2,14) -61.9496 -DE/DX = -0.0003 ! ! D10 D(1,2,3,4) -14.4002 -DE/DX = -0.0027 ! ! D11 D(1,2,3,11) 107.1784 -DE/DX = -0.0013 ! ! D12 D(1,2,3,12) -138.4295 -DE/DX = -0.0013 ! ! D13 D(13,2,3,4) -138.4305 -DE/DX = -0.0013 ! ! D14 D(13,2,3,11) -16.8519 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 97.5402 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 107.1781 -DE/DX = -0.0013 ! ! D17 D(14,2,3,11) -131.2433 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -16.8511 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.7654 -DE/DX = 0.0005 ! ! D20 D(2,3,4,6) -60.7922 -DE/DX = 0.0005 ! ! D21 D(2,3,4,7) 60.2771 -DE/DX = 0.0005 ! ! D22 D(11,3,4,5) 57.5576 -DE/DX = -0.0003 ! ! D23 D(11,3,4,6) 176.9999 -DE/DX = -0.0003 ! ! D24 D(11,3,4,7) -61.9307 -DE/DX = -0.0003 ! ! D25 D(12,3,4,5) -56.2801 -DE/DX = -0.0003 ! ! D26 D(12,3,4,6) 63.1622 -DE/DX = -0.0003 ! ! D27 D(12,3,4,7) -175.7684 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828440 RMS(Int)= 0.00637548 Iteration 2 RMS(Cart)= 0.00004419 RMS(Int)= 0.00637540 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637540 Iteration 1 RMS(Cart)= 0.00545646 RMS(Int)= 0.00420069 Iteration 2 RMS(Cart)= 0.00359488 RMS(Int)= 0.00464861 Iteration 3 RMS(Cart)= 0.00236861 RMS(Int)= 0.00534385 Iteration 4 RMS(Cart)= 0.00156073 RMS(Int)= 0.00591756 Iteration 5 RMS(Cart)= 0.00102846 RMS(Int)= 0.00633189 Iteration 6 RMS(Cart)= 0.00067773 RMS(Int)= 0.00661759 Iteration 7 RMS(Cart)= 0.00044662 RMS(Int)= 0.00681064 Iteration 8 RMS(Cart)= 0.00029432 RMS(Int)= 0.00693975 Iteration 9 RMS(Cart)= 0.00019396 RMS(Int)= 0.00702561 Iteration 10 RMS(Cart)= 0.00012782 RMS(Int)= 0.00708252 Iteration 11 RMS(Cart)= 0.00008424 RMS(Int)= 0.00712016 Iteration 12 RMS(Cart)= 0.00005551 RMS(Int)= 0.00714502 Iteration 13 RMS(Cart)= 0.00003659 RMS(Int)= 0.00716143 Iteration 14 RMS(Cart)= 0.00002411 RMS(Int)= 0.00717226 Iteration 15 RMS(Cart)= 0.00001589 RMS(Int)= 0.00717940 Iteration 16 RMS(Cart)= 0.00001047 RMS(Int)= 0.00718410 Iteration 17 RMS(Cart)= 0.00000690 RMS(Int)= 0.00718721 Iteration 18 RMS(Cart)= 0.00000455 RMS(Int)= 0.00718925 Iteration 19 RMS(Cart)= 0.00000300 RMS(Int)= 0.00719060 Iteration 20 RMS(Cart)= 0.00000198 RMS(Int)= 0.00719149 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00719207 Iteration 22 RMS(Cart)= 0.00000086 RMS(Int)= 0.00719246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563910 -0.067079 1.058948 2 6 0 0.612035 0.032720 0.082127 3 6 0 2.038818 -0.032726 0.698304 4 6 0 2.134140 0.067078 2.224115 5 1 0 3.177010 -0.007231 2.542041 6 1 0 1.746604 1.017718 2.600304 7 1 0 1.582507 -0.734162 2.719540 8 1 0 -1.510426 0.007384 0.517891 9 1 0 -0.572034 -1.017784 1.598853 10 1 0 -0.546082 0.734087 1.800241 11 1 0 2.493405 -0.991615 0.428795 12 1 0 2.663980 0.729475 0.225424 13 1 0 0.527665 -0.729480 -0.697182 14 1 0 0.496583 0.991616 -0.433567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531987 0.000000 3 C 2.627821 1.555528 0.000000 4 C 2.941953 2.627946 1.532040 0.000000 5 H 4.024628 3.554134 2.166910 1.092784 0.000000 6 H 2.981785 2.932351 2.192356 1.093352 1.760674 7 H 2.794579 2.913051 2.187607 1.091663 1.761355 8 H 1.092785 2.166880 3.554053 4.024627 5.105825 9 H 1.093345 2.192267 2.932214 2.981820 3.995766 10 H 1.091651 2.187480 2.912727 2.794309 3.867975 11 H 3.255616 2.170021 1.094875 2.114965 2.429431 12 H 3.427614 2.171746 1.093340 2.171237 2.484482 13 H 2.171245 1.093338 2.171734 3.427717 4.246556 14 H 2.114966 1.094875 2.169999 3.255708 4.127544 6 7 8 9 10 6 H 0.000000 7 H 1.763584 0.000000 8 H 3.995681 3.868253 0.000000 9 H 3.243802 2.445082 1.760689 0.000000 10 H 2.444782 2.744405 1.761385 1.763600 0.000000 11 H 3.051324 2.478614 4.127541 3.281255 3.754650 12 H 2.562170 3.087463 4.246482 3.925685 3.575552 13 H 3.925802 3.575849 2.484589 2.562076 3.087407 14 H 3.281403 3.754946 2.429417 3.051288 2.478582 11 12 13 14 11 H 0.000000 12 H 1.741438 0.000000 13 H 2.280498 2.746559 0.000000 14 H 2.943496 2.280481 1.741445 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0492885 5.2181518 4.0053644 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.3013335568 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.87D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000419 0.003870 -0.000956 Rot= 1.000000 -0.000297 -0.000000 0.000684 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500377672 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299656 -0.005777330 -0.000650775 2 6 0.000009182 0.009129108 0.000813352 3 6 -0.000603536 -0.009129117 0.000554718 4 6 0.000683284 0.005777179 -0.000232483 5 1 0.000002314 0.000016562 -0.000003281 6 1 0.000131852 -0.000073910 0.000436617 7 1 0.000016431 -0.000000415 -0.000427505 8 1 -0.000000368 -0.000016291 0.000000895 9 1 -0.000408495 0.000074929 0.000204841 10 1 0.000303821 0.000000388 -0.000302130 11 1 -0.000081692 0.000181879 -0.002062977 12 1 0.000274603 0.000461140 0.001911473 13 1 -0.001582724 -0.000461311 0.001111325 14 1 0.001554984 -0.000182811 -0.001354068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009129117 RMS 0.002454698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004711259 RMS 0.001171449 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00308 0.00322 0.01172 0.03376 0.03860 Eigenvalues --- 0.04108 0.04469 0.04624 0.04649 0.04759 Eigenvalues --- 0.07228 0.07358 0.10396 0.10718 0.12123 Eigenvalues --- 0.12323 0.13621 0.14928 0.15615 0.15980 Eigenvalues --- 0.20870 0.23541 0.28184 0.28529 0.31949 Eigenvalues --- 0.32283 0.32965 0.33143 0.33351 0.33422 Eigenvalues --- 0.33637 0.33823 0.34072 0.34229 0.35159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.69248853D-04 EMin= 3.08306045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01750437 RMS(Int)= 0.00028969 Iteration 2 RMS(Cart)= 0.00032280 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008624 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000291 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89504 0.00020 0.00000 0.00039 0.00039 2.89543 R2 2.06506 -0.00000 0.00000 0.00000 0.00000 2.06507 R3 2.06612 0.00004 0.00000 -0.00051 -0.00051 2.06561 R4 2.06292 -0.00020 0.00000 0.00008 0.00008 2.06300 R5 2.93952 0.00057 0.00000 0.00353 0.00353 2.94306 R6 2.06611 -0.00035 0.00000 -0.00011 -0.00011 2.06600 R7 2.06901 0.00031 0.00000 -0.00072 -0.00072 2.06829 R8 2.89514 0.00020 0.00000 0.00028 0.00028 2.89541 R9 2.06901 0.00031 0.00000 -0.00072 -0.00072 2.06829 R10 2.06611 -0.00035 0.00000 -0.00014 -0.00014 2.06597 R11 2.06506 -0.00000 0.00000 0.00002 0.00002 2.06508 R12 2.06614 0.00004 0.00000 -0.00054 -0.00054 2.06560 R13 2.06294 -0.00020 0.00000 0.00006 0.00006 2.06301 A1 1.92273 -0.00003 0.00000 -0.00092 -0.00092 1.92181 A2 1.95758 0.00079 0.00000 0.00042 0.00042 1.95800 A3 1.95264 -0.00068 0.00000 0.00081 0.00081 1.95345 A4 1.87267 -0.00027 0.00000 0.00003 0.00003 1.87270 A5 1.87586 0.00022 0.00000 -0.00051 -0.00051 1.87534 A6 1.87859 -0.00002 0.00000 0.00013 0.00013 1.87872 A7 2.03616 0.00078 0.00000 0.00180 0.00163 2.03779 A8 1.92819 -0.00316 0.00000 -0.02816 -0.02810 1.90009 A9 1.85088 0.00271 0.00000 0.02534 0.02534 1.87622 A10 1.90054 0.00099 0.00000 0.00270 0.00253 1.90306 A11 1.89668 -0.00134 0.00000 0.00027 0.00007 1.89674 A12 1.84075 0.00000 0.00000 -0.00118 -0.00097 1.83978 A13 2.03626 0.00078 0.00000 0.00204 0.00188 2.03814 A14 1.89671 -0.00134 0.00000 -0.00014 -0.00035 1.89636 A15 1.90055 0.00099 0.00000 0.00258 0.00240 1.90295 A16 1.85082 0.00271 0.00000 0.02557 0.02557 1.87638 A17 1.92811 -0.00316 0.00000 -0.02823 -0.02817 1.89994 A18 1.84074 0.00000 0.00000 -0.00104 -0.00083 1.83991 A19 1.92271 -0.00003 0.00000 -0.00067 -0.00067 1.92204 A20 1.95763 0.00079 0.00000 0.00030 0.00030 1.95793 A21 1.95274 -0.00068 0.00000 0.00071 0.00071 1.95345 A22 1.87264 -0.00027 0.00000 0.00001 0.00001 1.87264 A23 1.87580 0.00021 0.00000 -0.00045 -0.00045 1.87535 A24 1.87854 -0.00003 0.00000 0.00006 0.00006 1.87860 D1 3.12477 0.00041 0.00000 0.01056 0.01056 3.13533 D2 -0.97589 -0.00035 0.00000 -0.00890 -0.00878 -0.98467 D3 1.01039 -0.00042 0.00000 -0.01021 -0.01033 1.00006 D4 -1.07374 0.00056 0.00000 0.01025 0.01025 -1.06350 D5 1.10878 -0.00020 0.00000 -0.00922 -0.00910 1.09969 D6 3.09506 -0.00027 0.00000 -0.01053 -0.01065 3.08442 D7 1.03930 0.00061 0.00000 0.01130 0.01130 1.05059 D8 -3.06136 -0.00016 0.00000 -0.00817 -0.00805 -3.06941 D9 -1.07508 -0.00022 0.00000 -0.00948 -0.00960 -1.08468 D10 -0.18850 -0.00471 0.00000 0.00000 0.00000 -0.18850 D11 1.90153 -0.00168 0.00000 0.03470 0.03468 1.93621 D12 -2.38491 -0.00186 0.00000 0.03475 0.03478 -2.35013 D13 -2.38492 -0.00186 0.00000 0.03473 0.03476 -2.35016 D14 -0.29490 0.00117 0.00000 0.06944 0.06944 -0.22545 D15 1.70186 0.00099 0.00000 0.06949 0.06954 1.77140 D16 1.90152 -0.00168 0.00000 0.03456 0.03454 1.93606 D17 -2.29164 0.00135 0.00000 0.06926 0.06923 -2.22242 D18 -0.29489 0.00117 0.00000 0.06931 0.06932 -0.22557 D19 3.12493 0.00041 0.00000 0.00833 0.00833 3.13327 D20 -1.07360 0.00056 0.00000 0.00808 0.00808 -1.06552 D21 1.03949 0.00061 0.00000 0.00888 0.00888 1.04837 D22 1.01050 -0.00042 0.00000 -0.01224 -0.01237 0.99814 D23 3.09515 -0.00027 0.00000 -0.01249 -0.01262 3.08254 D24 -1.07495 -0.00022 0.00000 -0.01170 -0.01182 -1.08677 D25 -0.97569 -0.00035 0.00000 -0.01118 -0.01106 -0.98675 D26 1.10896 -0.00020 0.00000 -0.01143 -0.01131 1.09765 D27 -3.06114 -0.00016 0.00000 -0.01063 -0.01051 -3.07165 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.056693 0.001800 NO RMS Displacement 0.017467 0.001200 NO Predicted change in Energy=-2.412978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567329 -0.061690 1.057880 2 6 0 0.610750 0.035645 0.083061 3 6 0 2.038992 -0.035413 0.699963 4 6 0 2.137401 0.061506 2.225911 5 1 0 3.181584 -0.008394 2.540544 6 1 0 1.746442 1.009143 2.605292 7 1 0 1.591558 -0.743610 2.721537 8 1 0 -1.512297 0.006129 0.513254 9 1 0 -0.574115 -1.008612 1.603866 10 1 0 -0.555087 0.744516 1.793864 11 1 0 2.503574 -0.979716 0.399349 12 1 0 2.658706 0.747894 0.255425 13 1 0 0.509543 -0.747435 -0.673117 14 1 0 0.510574 0.980038 -0.460996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532193 0.000000 3 C 2.630913 1.557399 0.000000 4 C 2.948735 2.631186 1.532187 0.000000 5 H 4.031809 3.556733 2.166562 1.092794 0.000000 6 H 2.982399 2.932430 2.192479 1.093067 1.760456 7 H 2.809549 2.920750 2.188265 1.091697 1.761103 8 H 1.092786 2.166395 3.556436 4.031942 5.112987 9 H 1.093073 2.192539 2.931294 2.980673 3.997884 10 H 1.091692 2.188269 2.921327 2.811167 3.884214 11 H 3.272137 2.171124 1.094492 2.134140 2.447015 12 H 3.421500 2.175116 1.093265 2.150745 2.463158 13 H 2.150872 1.093280 2.175209 3.421793 4.244243 14 H 2.134024 1.094492 2.171411 3.272573 4.137697 6 7 8 9 10 6 H 0.000000 7 H 1.763418 0.000000 8 H 4.000255 3.882337 0.000000 9 H 3.234064 2.451440 1.760488 0.000000 10 H 2.454685 2.771856 1.761087 1.763496 0.000000 11 H 3.065125 2.506008 4.136676 3.305127 3.777969 12 H 2.534236 3.073288 4.244285 3.918512 3.563042 13 H 3.919624 3.562927 2.462351 2.535189 3.073329 14 H 3.306106 3.777302 2.447380 3.065116 2.505094 11 12 13 14 11 H 0.000000 12 H 1.740521 0.000000 13 H 2.276026 2.777966 0.000000 14 H 2.924530 2.276317 1.740448 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0640572 5.1973618 3.9946703 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2133578155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000357 0.004328 0.000932 Rot= 1.000000 -0.000348 -0.000002 0.000746 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500614167 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045121 -0.002438651 -0.000284577 2 6 0.000164872 0.004770279 0.000476301 3 6 -0.000447535 -0.004761653 0.000112937 4 6 0.000196463 0.002425901 -0.000144891 5 1 0.000002162 0.000003253 -0.000001176 6 1 -0.000008948 -0.000001015 -0.000013605 7 1 -0.000004135 -0.000011197 0.000023344 8 1 -0.000021113 -0.000000592 0.000013754 9 1 0.000012925 0.000010967 -0.000017629 10 1 0.000014601 0.000004279 0.000028600 11 1 0.000032580 -0.000025863 -0.000059337 12 1 -0.000101840 0.000067159 -0.000103331 13 1 0.000153389 -0.000075434 0.000029551 14 1 0.000051701 0.000032567 -0.000059941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004770279 RMS 0.001174553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159232 RMS 0.000465426 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-04 DEPred=-2.41D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.3113D-01 5.0995D-01 Trust test= 9.80D-01 RLast= 1.70D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00322 0.01159 0.03385 0.03855 Eigenvalues --- 0.04107 0.04468 0.04624 0.04650 0.04759 Eigenvalues --- 0.07254 0.07372 0.10403 0.10902 0.12122 Eigenvalues --- 0.12323 0.13636 0.14957 0.15699 0.15987 Eigenvalues --- 0.20855 0.23499 0.28188 0.28527 0.31982 Eigenvalues --- 0.32286 0.32965 0.33144 0.33351 0.33423 Eigenvalues --- 0.33638 0.33828 0.34073 0.34233 0.35180 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90229261D-06 EMin= 3.08371870D-03 Quartic linear search produced a step of 0.01086. Iteration 1 RMS(Cart)= 0.00123519 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89543 0.00001 0.00000 -0.00012 -0.00012 2.89531 R2 2.06507 0.00001 0.00000 0.00001 0.00001 2.06507 R3 2.06561 -0.00002 -0.00001 -0.00005 -0.00005 2.06556 R4 2.06300 0.00002 0.00000 0.00008 0.00008 2.06308 R5 2.94306 -0.00027 0.00004 -0.00077 -0.00074 2.94232 R6 2.06600 0.00002 -0.00000 0.00013 0.00013 2.06613 R7 2.06829 0.00005 -0.00001 0.00012 0.00011 2.06840 R8 2.89541 0.00003 0.00000 0.00000 0.00001 2.89542 R9 2.06829 0.00005 -0.00001 0.00012 0.00012 2.06841 R10 2.06597 0.00003 -0.00000 0.00016 0.00015 2.06613 R11 2.06508 0.00000 0.00000 -0.00001 -0.00001 2.06507 R12 2.06560 -0.00000 -0.00001 -0.00001 -0.00002 2.06558 R13 2.06301 0.00002 0.00000 0.00010 0.00010 2.06311 A1 1.92181 0.00004 -0.00001 0.00042 0.00041 1.92222 A2 1.95800 -0.00003 0.00000 -0.00043 -0.00042 1.95757 A3 1.95345 -0.00000 0.00001 0.00002 0.00002 1.95348 A4 1.87270 -0.00000 0.00000 0.00004 0.00004 1.87274 A5 1.87534 -0.00000 -0.00001 0.00009 0.00008 1.87542 A6 1.87872 0.00001 0.00000 -0.00012 -0.00012 1.87860 A7 2.03779 0.00010 0.00002 0.00054 0.00055 2.03835 A8 1.90009 -0.00077 -0.00031 0.00050 0.00019 1.90028 A9 1.87622 0.00084 0.00028 0.00073 0.00101 1.87723 A10 1.90306 -0.00013 0.00003 -0.00190 -0.00188 1.90119 A11 1.89674 -0.00006 0.00000 -0.00003 -0.00003 1.89671 A12 1.83978 0.00003 -0.00001 0.00017 0.00017 1.83994 A13 2.03814 0.00005 0.00002 0.00030 0.00032 2.03846 A14 1.89636 -0.00001 -0.00000 0.00045 0.00045 1.89680 A15 1.90295 -0.00012 0.00003 -0.00179 -0.00176 1.90119 A16 1.87638 0.00083 0.00028 0.00049 0.00076 1.87715 A17 1.89994 -0.00075 -0.00031 0.00055 0.00024 1.90018 A18 1.83991 0.00001 -0.00001 0.00001 0.00000 1.83991 A19 1.92204 0.00000 -0.00001 0.00011 0.00011 1.92215 A20 1.95793 -0.00003 0.00000 -0.00030 -0.00030 1.95763 A21 1.95345 0.00003 0.00001 0.00016 0.00017 1.95362 A22 1.87264 0.00001 0.00000 0.00007 0.00007 1.87271 A23 1.87535 -0.00001 -0.00000 0.00001 0.00000 1.87535 A24 1.87860 -0.00000 0.00000 -0.00005 -0.00005 1.87855 D1 3.13533 0.00047 0.00011 -0.00109 -0.00098 3.13435 D2 -0.98467 -0.00027 -0.00010 -0.00284 -0.00293 -0.98760 D3 1.00006 -0.00019 -0.00011 -0.00201 -0.00213 0.99793 D4 -1.06350 0.00047 0.00011 -0.00104 -0.00093 -1.06442 D5 1.09969 -0.00027 -0.00010 -0.00278 -0.00288 1.09681 D6 3.08442 -0.00019 -0.00012 -0.00196 -0.00208 3.08234 D7 1.05059 0.00045 0.00012 -0.00149 -0.00137 1.04922 D8 -3.06941 -0.00029 -0.00009 -0.00323 -0.00332 -3.07273 D9 -1.08468 -0.00021 -0.00010 -0.00241 -0.00252 -1.08720 D10 -0.18850 -0.00216 0.00000 0.00000 0.00000 -0.18850 D11 1.93621 -0.00103 0.00038 0.00122 0.00160 1.93781 D12 -2.35013 -0.00109 0.00038 0.00053 0.00091 -2.34922 D13 -2.35016 -0.00109 0.00038 0.00052 0.00090 -2.34926 D14 -0.22545 0.00004 0.00075 0.00174 0.00250 -0.22296 D15 1.77140 -0.00002 0.00076 0.00105 0.00181 1.77320 D16 1.93606 -0.00102 0.00038 0.00133 0.00171 1.93777 D17 -2.22242 0.00011 0.00075 0.00256 0.00331 -2.21911 D18 -0.22557 0.00005 0.00075 0.00186 0.00262 -0.22295 D19 3.13327 0.00048 0.00009 0.00168 0.00177 3.13503 D20 -1.06552 0.00048 0.00009 0.00164 0.00173 -1.06379 D21 1.04837 0.00047 0.00010 0.00149 0.00158 1.04995 D22 0.99814 -0.00020 -0.00013 0.00048 0.00035 0.99848 D23 3.08254 -0.00020 -0.00014 0.00045 0.00031 3.08285 D24 -1.08677 -0.00021 -0.00013 0.00029 0.00016 -1.08660 D25 -0.98675 -0.00026 -0.00012 -0.00005 -0.00017 -0.98692 D26 1.09765 -0.00027 -0.00012 -0.00008 -0.00020 1.09745 D27 -3.07165 -0.00027 -0.00011 -0.00024 -0.00035 -3.07200 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003463 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-9.655949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567789 -0.061137 1.057718 2 6 0 0.610763 0.035691 0.083516 3 6 0 2.038659 -0.035766 0.700189 4 6 0 2.137671 0.061169 2.226101 5 1 0 3.182066 -0.007264 2.540333 6 1 0 1.745517 1.008317 2.605440 7 1 0 1.593082 -0.744626 2.722118 8 1 0 -1.512680 0.007961 0.513113 9 1 0 -0.575345 -1.008515 1.602848 10 1 0 -0.554865 0.744348 1.794546 11 1 0 2.503974 -0.979433 0.398487 12 1 0 2.656888 0.748538 0.255141 13 1 0 0.510874 -0.748641 -0.671637 14 1 0 0.511480 0.979357 -0.462081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532132 0.000000 3 C 2.630977 1.557010 0.000000 4 C 2.949506 2.631115 1.532190 0.000000 5 H 4.032673 3.556598 2.166638 1.092788 0.000000 6 H 2.981704 2.931513 2.192264 1.093056 1.760487 7 H 2.811893 2.921654 2.188428 1.091748 1.761141 8 H 1.092790 2.166641 3.556533 4.032645 5.113755 9 H 1.093046 2.192165 2.931561 2.982134 3.999940 10 H 1.091736 2.188266 2.921055 2.811178 3.884040 11 H 3.273160 2.171159 1.094554 2.134760 2.447943 12 H 3.420269 2.173530 1.093347 2.150987 2.463564 13 H 2.151010 1.093348 2.173528 3.420401 4.242836 14 H 2.134769 1.094549 2.171088 3.273208 4.137624 6 7 8 9 10 6 H 0.000000 7 H 1.763422 0.000000 8 H 3.999300 3.884823 0.000000 9 H 3.234069 2.454481 1.760495 0.000000 10 H 2.453362 2.773285 1.761178 1.763433 0.000000 11 H 3.065460 2.506814 4.137825 3.306589 3.778478 12 H 2.534164 3.073629 4.242676 3.918019 3.561621 13 H 3.917969 3.562129 2.463910 2.533908 3.073577 14 H 3.306565 3.779034 2.447823 3.065412 2.506928 11 12 13 14 11 H 0.000000 12 H 1.740636 0.000000 13 H 2.273956 2.775939 0.000000 14 H 2.923605 2.273864 1.740658 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0663328 5.1963161 3.9943218 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2140685045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.89D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000130 0.000258 0.000186 Rot= 1.000000 0.000000 0.000003 0.000072 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500615057 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006999 -0.002389516 -0.000247960 2 6 0.000101486 0.004503931 0.000273268 3 6 -0.000270531 -0.004508482 0.000119009 4 6 0.000191525 0.002392295 -0.000169035 5 1 0.000002277 -0.000000415 0.000000663 6 1 0.000001575 -0.000000189 -0.000000799 7 1 -0.000000874 0.000000260 -0.000003040 8 1 -0.000000415 -0.000000021 0.000001298 9 1 0.000002455 -0.000001064 0.000003614 10 1 0.000000746 -0.000000461 0.000000359 11 1 -0.000007479 0.000004065 0.000003446 12 1 0.000007337 -0.000000849 0.000010996 13 1 -0.000016236 0.000003922 0.000001867 14 1 -0.000004867 -0.000003477 0.000006313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508482 RMS 0.001116376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121839 RMS 0.000454100 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.90D-07 DEPred=-9.66D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 1.00D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00312 0.00323 0.01144 0.03387 0.03856 Eigenvalues --- 0.04113 0.04470 0.04625 0.04650 0.04751 Eigenvalues --- 0.07332 0.07507 0.10410 0.11071 0.12123 Eigenvalues --- 0.12323 0.13637 0.14937 0.15766 0.15997 Eigenvalues --- 0.20873 0.24051 0.28207 0.28525 0.31918 Eigenvalues --- 0.32282 0.32965 0.33151 0.33357 0.33423 Eigenvalues --- 0.33638 0.33843 0.34073 0.34233 0.35138 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.30849867D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92381 0.07619 Iteration 1 RMS(Cart)= 0.00015416 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89531 -0.00000 0.00001 0.00000 0.00001 2.89532 R2 2.06507 0.00000 -0.00000 0.00000 0.00000 2.06508 R3 2.06556 0.00000 0.00000 0.00000 0.00001 2.06556 R4 2.06308 -0.00000 -0.00001 0.00000 -0.00001 2.06308 R5 2.94232 0.00001 0.00006 -0.00002 0.00003 2.94236 R6 2.06613 -0.00000 -0.00001 -0.00000 -0.00001 2.06612 R7 2.06840 -0.00001 -0.00001 -0.00001 -0.00002 2.06838 R8 2.89542 -0.00000 -0.00000 0.00000 0.00000 2.89542 R9 2.06841 -0.00001 -0.00001 -0.00001 -0.00002 2.06838 R10 2.06613 -0.00000 -0.00001 0.00001 -0.00001 2.06612 R11 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R12 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R13 2.06311 -0.00000 -0.00001 0.00000 -0.00001 2.06310 A1 1.92222 -0.00000 -0.00003 0.00003 -0.00001 1.92222 A2 1.95757 -0.00000 0.00003 -0.00004 -0.00001 1.95756 A3 1.95348 0.00000 -0.00000 0.00001 0.00001 1.95348 A4 1.87274 0.00000 -0.00000 0.00001 0.00001 1.87274 A5 1.87542 0.00000 -0.00001 0.00001 0.00001 1.87543 A6 1.87860 0.00000 0.00001 -0.00001 -0.00000 1.87859 A7 2.03835 -0.00002 -0.00004 -0.00005 -0.00009 2.03826 A8 1.90028 -0.00082 -0.00001 -0.00005 -0.00006 1.90022 A9 1.87723 0.00082 -0.00008 0.00005 -0.00003 1.87720 A10 1.90119 0.00005 0.00014 -0.00000 0.00014 1.90133 A11 1.89671 -0.00001 0.00000 0.00004 0.00004 1.89675 A12 1.83994 -0.00001 -0.00001 0.00003 0.00002 1.83996 A13 2.03846 -0.00001 -0.00002 -0.00004 -0.00007 2.03839 A14 1.89680 -0.00002 -0.00003 0.00001 -0.00003 1.89677 A15 1.90119 0.00005 0.00013 0.00001 0.00015 1.90134 A16 1.87715 0.00083 -0.00006 0.00005 -0.00001 1.87713 A17 1.90018 -0.00082 -0.00002 -0.00005 -0.00007 1.90011 A18 1.83991 -0.00001 -0.00000 0.00004 0.00004 1.83995 A19 1.92215 0.00000 -0.00001 0.00004 0.00003 1.92218 A20 1.95763 -0.00000 0.00002 -0.00003 -0.00001 1.95762 A21 1.95362 -0.00000 -0.00001 0.00000 -0.00001 1.95361 A22 1.87271 -0.00000 -0.00001 -0.00000 -0.00001 1.87271 A23 1.87535 0.00000 -0.00000 0.00001 0.00001 1.87536 A24 1.87855 0.00000 0.00000 -0.00001 -0.00001 1.87854 D1 3.13435 0.00042 0.00007 0.00016 0.00024 3.13459 D2 -0.98760 -0.00021 0.00022 0.00008 0.00030 -0.98730 D3 0.99793 -0.00021 0.00016 0.00011 0.00027 0.99821 D4 -1.06442 0.00042 0.00007 0.00016 0.00023 -1.06419 D5 1.09681 -0.00021 0.00022 0.00008 0.00030 1.09711 D6 3.08234 -0.00021 0.00016 0.00011 0.00027 3.08261 D7 1.04922 0.00042 0.00010 0.00012 0.00023 1.04945 D8 -3.07273 -0.00021 0.00025 0.00004 0.00029 -3.07244 D9 -1.08720 -0.00021 0.00019 0.00007 0.00027 -1.08693 D10 -0.18850 -0.00212 -0.00000 0.00000 -0.00000 -0.18850 D11 1.93781 -0.00105 -0.00012 0.00003 -0.00009 1.93772 D12 -2.34922 -0.00105 -0.00007 0.00009 0.00002 -2.34919 D13 -2.34926 -0.00105 -0.00007 0.00010 0.00004 -2.34923 D14 -0.22296 0.00003 -0.00019 0.00014 -0.00005 -0.22301 D15 1.77320 0.00003 -0.00014 0.00020 0.00006 1.77326 D16 1.93777 -0.00105 -0.00013 0.00005 -0.00008 1.93769 D17 -2.21911 0.00002 -0.00025 0.00009 -0.00016 -2.21927 D18 -0.22295 0.00002 -0.00020 0.00015 -0.00005 -0.22300 D19 3.13503 0.00042 -0.00013 -0.00000 -0.00014 3.13490 D20 -1.06379 0.00042 -0.00013 -0.00000 -0.00013 -1.06392 D21 1.04995 0.00042 -0.00012 -0.00004 -0.00016 1.04979 D22 0.99848 -0.00021 -0.00003 -0.00002 -0.00004 0.99844 D23 3.08285 -0.00020 -0.00002 -0.00001 -0.00004 3.08281 D24 -1.08660 -0.00021 -0.00001 -0.00005 -0.00006 -1.08667 D25 -0.98692 -0.00021 0.00001 -0.00006 -0.00005 -0.98697 D26 1.09745 -0.00021 0.00002 -0.00006 -0.00005 1.09740 D27 -3.07200 -0.00022 0.00003 -0.00010 -0.00007 -3.07207 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-8.194636D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.093 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.557 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0945 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5322 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1353 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1608 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.926 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2998 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4537 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6356 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7886 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.878 -DE/DX = -0.0008 ! ! A9 A(1,2,14) 107.5574 -DE/DX = 0.0008 ! ! A10 A(3,2,13) 108.9301 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.6736 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.421 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7949 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.6788 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9303 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.5527 -DE/DX = 0.0008 ! ! A17 A(4,3,12) 108.8723 -DE/DX = -0.0008 ! ! A18 A(11,3,12) 105.4189 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1311 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.164 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9342 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2985 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4498 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.633 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.5852 -DE/DX = 0.0004 ! ! D2 D(8,1,2,13) -56.5854 -DE/DX = -0.0002 ! ! D3 D(8,1,2,14) 57.1773 -DE/DX = -0.0002 ! ! D4 D(9,1,2,3) -60.987 -DE/DX = 0.0004 ! ! D5 D(9,1,2,13) 62.8424 -DE/DX = -0.0002 ! ! D6 D(9,1,2,14) 176.6051 -DE/DX = -0.0002 ! ! D7 D(10,1,2,3) 60.1161 -DE/DX = 0.0004 ! ! D8 D(10,1,2,13) -176.0545 -DE/DX = -0.0002 ! ! D9 D(10,1,2,14) -62.2918 -DE/DX = -0.0002 ! ! D10 D(1,2,3,4) -10.8002 -DE/DX = -0.0021 ! ! D11 D(1,2,3,11) 111.0283 -DE/DX = -0.0011 ! ! D12 D(1,2,3,12) -134.6002 -DE/DX = -0.001 ! ! D13 D(13,2,3,4) -134.6029 -DE/DX = -0.001 ! ! D14 D(13,2,3,11) -12.7744 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 101.597 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 111.026 -DE/DX = -0.0011 ! ! D17 D(14,2,3,11) -127.1456 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -12.7741 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.6241 -DE/DX = 0.0004 ! ! D20 D(2,3,4,6) -60.9505 -DE/DX = 0.0004 ! ! D21 D(2,3,4,7) 60.1575 -DE/DX = 0.0004 ! ! D22 D(11,3,4,5) 57.2089 -DE/DX = -0.0002 ! ! D23 D(11,3,4,6) 176.6343 -DE/DX = -0.0002 ! ! D24 D(11,3,4,7) -62.2578 -DE/DX = -0.0002 ! ! D25 D(12,3,4,5) -56.5462 -DE/DX = -0.0002 ! ! D26 D(12,3,4,6) 62.8792 -DE/DX = -0.0002 ! ! D27 D(12,3,4,7) -176.0128 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824709 RMS(Int)= 0.00637521 Iteration 2 RMS(Cart)= 0.00004433 RMS(Int)= 0.00637514 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637514 Iteration 1 RMS(Cart)= 0.00543187 RMS(Int)= 0.00420022 Iteration 2 RMS(Cart)= 0.00357850 RMS(Int)= 0.00464817 Iteration 3 RMS(Cart)= 0.00235766 RMS(Int)= 0.00534333 Iteration 4 RMS(Cart)= 0.00155341 RMS(Int)= 0.00591689 Iteration 5 RMS(Cart)= 0.00102355 RMS(Int)= 0.00633106 Iteration 6 RMS(Cart)= 0.00067444 RMS(Int)= 0.00661663 Iteration 7 RMS(Cart)= 0.00044441 RMS(Int)= 0.00680957 Iteration 8 RMS(Cart)= 0.00029284 RMS(Int)= 0.00693859 Iteration 9 RMS(Cart)= 0.00019297 RMS(Int)= 0.00702439 Iteration 10 RMS(Cart)= 0.00012716 RMS(Int)= 0.00708125 Iteration 11 RMS(Cart)= 0.00008379 RMS(Int)= 0.00711885 Iteration 12 RMS(Cart)= 0.00005522 RMS(Int)= 0.00714369 Iteration 13 RMS(Cart)= 0.00003638 RMS(Int)= 0.00716008 Iteration 14 RMS(Cart)= 0.00002398 RMS(Int)= 0.00717089 Iteration 15 RMS(Cart)= 0.00001580 RMS(Int)= 0.00717802 Iteration 16 RMS(Cart)= 0.00001041 RMS(Int)= 0.00718272 Iteration 17 RMS(Cart)= 0.00000686 RMS(Int)= 0.00718582 Iteration 18 RMS(Cart)= 0.00000452 RMS(Int)= 0.00718786 Iteration 19 RMS(Cart)= 0.00000298 RMS(Int)= 0.00718921 Iteration 20 RMS(Cart)= 0.00000196 RMS(Int)= 0.00719009 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.00719068 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00719106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565302 -0.046651 1.060044 2 6 0 0.611265 0.020777 0.080928 3 6 0 2.040196 -0.020805 0.698053 4 6 0 2.134290 0.046658 2.225891 5 1 0 3.179069 -0.009930 2.541231 6 1 0 1.724808 0.978901 2.623507 7 1 0 1.602823 -0.778505 2.704048 8 1 0 -1.511256 0.010233 0.515856 9 1 0 -0.574046 -0.979005 1.630546 10 1 0 -0.548615 0.778383 1.774886 11 1 0 2.522407 -0.958471 0.404265 12 1 0 2.643937 0.770967 0.246366 13 1 0 0.526165 -0.770997 -0.668257 14 1 0 0.494556 0.958446 -0.471529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532163 0.000000 3 C 2.630651 1.557054 0.000000 4 C 2.942058 2.630806 1.532218 0.000000 5 H 4.026857 3.556353 2.166669 1.092796 0.000000 6 H 2.956480 2.936441 2.192317 1.093092 1.760520 7 H 2.817645 2.915955 2.188474 1.091781 1.761184 8 H 1.092797 2.166649 3.556258 4.026854 5.108982 9 H 1.093084 2.192222 2.936315 2.956603 3.981749 10 H 1.091769 2.188329 2.915512 2.817234 3.886431 11 H 3.285637 2.171620 1.094557 2.116421 2.428489 12 H 3.410248 2.172996 1.093356 2.168612 2.482452 13 H 2.168641 1.093355 2.172988 3.410383 4.232958 14 H 2.116420 1.094556 2.171603 3.285751 4.149829 6 7 8 9 10 6 H 0.000000 7 H 1.763475 0.000000 8 H 3.981535 3.886873 0.000000 9 H 3.178694 2.435439 1.760536 0.000000 10 H 2.434916 2.813526 1.761218 1.763489 0.000000 11 H 3.051984 2.483349 4.149852 3.330496 3.785028 12 H 2.557114 3.086257 4.232845 3.915835 3.539607 13 H 3.915941 3.540012 2.482646 2.556995 3.086208 14 H 3.330643 3.785438 2.428440 3.051941 2.483346 11 12 13 14 11 H 0.000000 12 H 1.740878 0.000000 13 H 2.273857 2.774733 0.000000 14 H 2.924682 2.273843 1.740883 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0396865 5.2152406 3.9981894 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2512540885 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000319 0.003905 -0.000722 Rot= 1.000000 -0.000301 -0.000000 0.000687 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500039326 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238989 -0.005167355 -0.000392196 2 6 -0.000016854 0.008000588 0.000517811 3 6 -0.000369386 -0.007999988 0.000370014 4 6 0.000453081 0.005166512 -0.000097167 5 1 -0.000000543 0.000015433 -0.000000925 6 1 0.000115052 -0.000081077 0.000431291 7 1 0.000005276 -0.000008909 -0.000427517 8 1 -0.000000068 -0.000015266 0.000004248 9 1 -0.000392120 0.000081685 0.000213985 10 1 0.000308654 0.000008733 -0.000293052 11 1 -0.000097778 0.000229946 -0.002062847 12 1 0.000251224 0.000436139 0.001934790 13 1 -0.001583231 -0.000435907 0.001144073 14 1 0.001565681 -0.000230533 -0.001342510 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000588 RMS 0.002180949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126497 RMS 0.001060449 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00323 0.01145 0.03378 0.03860 Eigenvalues --- 0.04114 0.04469 0.04625 0.04650 0.04752 Eigenvalues --- 0.07329 0.07506 0.10405 0.11071 0.12123 Eigenvalues --- 0.12323 0.13623 0.14936 0.15771 0.15990 Eigenvalues --- 0.20892 0.24037 0.28202 0.28526 0.31911 Eigenvalues --- 0.32282 0.32966 0.33152 0.33356 0.33422 Eigenvalues --- 0.33637 0.33839 0.34073 0.34230 0.35140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.70125900D-04 EMin= 3.11521231D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01780002 RMS(Int)= 0.00029850 Iteration 2 RMS(Cart)= 0.00033840 RMS(Int)= 0.00008855 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008855 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89537 0.00017 0.00000 0.00024 0.00024 2.89561 R2 2.06509 -0.00000 0.00000 0.00001 0.00001 2.06510 R3 2.06563 0.00004 0.00000 -0.00053 -0.00053 2.06509 R4 2.06314 -0.00018 0.00000 0.00020 0.00020 2.06334 R5 2.94240 0.00045 0.00000 0.00229 0.00229 2.94469 R6 2.06614 -0.00034 0.00000 -0.00001 -0.00001 2.06613 R7 2.06841 0.00031 0.00000 -0.00060 -0.00060 2.06781 R8 2.89547 0.00017 0.00000 0.00027 0.00027 2.89575 R9 2.06841 0.00031 0.00000 -0.00062 -0.00062 2.06779 R10 2.06614 -0.00034 0.00000 0.00000 0.00000 2.06615 R11 2.06509 -0.00000 0.00000 0.00002 0.00002 2.06510 R12 2.06565 0.00005 0.00000 -0.00054 -0.00054 2.06511 R13 2.06317 -0.00018 0.00000 0.00020 0.00020 2.06337 A1 1.92219 -0.00002 0.00000 -0.00027 -0.00027 1.92192 A2 1.95758 0.00078 0.00000 -0.00016 -0.00016 1.95741 A3 1.95349 -0.00069 0.00000 0.00068 0.00068 1.95418 A4 1.87274 -0.00027 0.00000 0.00017 0.00017 1.87291 A5 1.87543 0.00022 0.00000 -0.00040 -0.00040 1.87504 A6 1.87859 -0.00002 0.00000 -0.00005 -0.00005 1.87854 A7 2.03786 0.00061 0.00000 0.00150 0.00132 2.03919 A8 1.92436 -0.00289 0.00000 -0.02752 -0.02748 1.89688 A9 1.85289 0.00253 0.00000 0.02607 0.02608 1.87897 A10 1.90040 0.00103 0.00000 0.00118 0.00099 1.90139 A11 1.89735 -0.00130 0.00000 0.00026 0.00005 1.89740 A12 1.84027 -0.00000 0.00000 -0.00066 -0.00045 1.83982 A13 2.03800 0.00061 0.00000 0.00153 0.00135 2.03935 A14 1.89737 -0.00130 0.00000 0.00017 -0.00004 1.89733 A15 1.90041 0.00103 0.00000 0.00126 0.00107 1.90148 A16 1.85283 0.00253 0.00000 0.02604 0.02605 1.87888 A17 1.92425 -0.00289 0.00000 -0.02754 -0.02750 1.89675 A18 1.84026 -0.00000 0.00000 -0.00063 -0.00042 1.83984 A19 1.92215 -0.00002 0.00000 -0.00027 -0.00027 1.92188 A20 1.95763 0.00078 0.00000 -0.00011 -0.00011 1.95752 A21 1.95362 -0.00070 0.00000 0.00067 0.00067 1.95429 A22 1.87271 -0.00027 0.00000 0.00013 0.00013 1.87283 A23 1.87537 0.00022 0.00000 -0.00042 -0.00042 1.87495 A24 1.87855 -0.00002 0.00000 -0.00003 -0.00003 1.87851 D1 3.12206 0.00030 0.00000 0.01168 0.01168 3.13374 D2 -0.98076 -0.00031 0.00000 -0.00952 -0.00939 -0.99015 D3 1.00419 -0.00035 0.00000 -0.00963 -0.00976 0.99444 D4 -1.07673 0.00046 0.00000 0.01160 0.01160 -1.06512 D5 1.10364 -0.00015 0.00000 -0.00959 -0.00947 1.09417 D6 3.08859 -0.00019 0.00000 -0.00971 -0.00983 3.07876 D7 1.03693 0.00050 0.00000 0.01191 0.01191 1.04884 D8 -3.06589 -0.00011 0.00000 -0.00928 -0.00916 -3.07505 D9 -1.08094 -0.00016 0.00000 -0.00940 -0.00952 -1.09046 D10 -0.12567 -0.00413 0.00000 0.00000 -0.00000 -0.12567 D11 1.96868 -0.00140 0.00000 0.03533 0.03531 2.00400 D12 -2.31804 -0.00155 0.00000 0.03534 0.03536 -2.28268 D13 -2.31808 -0.00155 0.00000 0.03540 0.03542 -2.28265 D14 -0.22372 0.00117 0.00000 0.07073 0.07074 -0.15299 D15 1.77274 0.00102 0.00000 0.07074 0.07079 1.84352 D16 1.96866 -0.00140 0.00000 0.03542 0.03540 2.00406 D17 -2.22018 0.00132 0.00000 0.07075 0.07072 -2.14946 D18 -0.22372 0.00117 0.00000 0.07076 0.07076 -0.15296 D19 3.12237 0.00030 0.00000 0.01139 0.01139 3.13376 D20 -1.07646 0.00046 0.00000 0.01130 0.01130 -1.06515 D21 1.03727 0.00050 0.00000 0.01167 0.01167 1.04893 D22 1.00443 -0.00035 0.00000 -0.00980 -0.00992 0.99451 D23 3.08879 -0.00019 0.00000 -0.00989 -0.01001 3.07878 D24 -1.08067 -0.00016 0.00000 -0.00952 -0.00965 -1.09032 D25 -0.98043 -0.00031 0.00000 -0.00969 -0.00957 -0.98999 D26 1.10393 -0.00015 0.00000 -0.00978 -0.00966 1.09428 D27 -3.06553 -0.00011 0.00000 -0.00942 -0.00929 -3.07482 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.056590 0.001800 NO RMS Displacement 0.017771 0.001200 NO Predicted change in Energy=-2.420380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567857 -0.040393 1.059220 2 6 0 0.610360 0.024074 0.081693 3 6 0 2.040228 -0.024038 0.699231 4 6 0 2.136636 0.040393 2.227201 5 1 0 3.182479 -0.009167 2.540220 6 1 0 1.721091 0.968404 2.627633 7 1 0 1.612605 -0.789864 2.704989 8 1 0 -1.512862 0.009177 0.512660 9 1 0 -0.574244 -0.968432 1.636211 10 1 0 -0.556157 0.789834 1.768284 11 1 0 2.532037 -0.945933 0.374319 12 1 0 2.637157 0.788454 0.276189 13 1 0 0.509169 -0.788446 -0.642864 14 1 0 0.509651 0.945937 -0.499151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532290 0.000000 3 C 2.632863 1.558265 0.000000 4 C 2.947030 2.633057 1.532364 0.000000 5 H 4.032289 3.558266 2.166611 1.092806 0.000000 6 H 2.952436 2.933819 2.192151 1.092807 1.760381 7 H 2.832787 2.923812 2.189159 1.091887 1.761006 8 H 1.092803 2.166571 3.558140 4.032302 5.114446 9 H 1.092801 2.192004 2.933474 2.952264 3.981255 10 H 1.091872 2.189004 2.923436 2.832560 3.900216 11 H 3.301278 2.172415 1.094228 2.135967 2.447803 12 H 3.401799 2.174858 1.093358 2.148619 2.461587 13 H 2.148641 1.093348 2.174782 3.401895 4.229170 14 H 2.135976 1.094236 2.172472 3.301528 4.158607 6 7 8 9 10 6 H 0.000000 7 H 1.763310 0.000000 8 H 3.981417 3.900425 0.000000 9 H 3.162723 2.440591 1.760423 0.000000 10 H 2.440538 2.841900 1.761051 1.763311 0.000000 11 H 3.065901 2.510326 4.158435 3.352888 3.806963 12 H 2.529989 3.072436 4.229166 3.905048 3.524713 13 H 3.905307 3.525009 2.461717 2.529893 3.072380 14 H 3.353337 3.807365 2.447824 3.065845 2.510295 11 12 13 14 11 H 0.000000 12 H 1.740338 0.000000 13 H 2.269682 2.803498 0.000000 14 H 2.903819 2.269853 1.740327 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0501257 5.2004350 3.9906617 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1895118414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000296 0.004864 0.000676 Rot= 1.000000 -0.000374 0.000000 0.000855 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500281665 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013017 -0.001786096 -0.000119499 2 6 0.000068950 0.003420485 0.000216522 3 6 -0.000205813 -0.003412266 0.000108316 4 6 0.000102540 0.001779974 -0.000075679 5 1 -0.000001041 -0.000005047 -0.000010457 6 1 0.000002033 -0.000002379 0.000000360 7 1 0.000016172 0.000000437 0.000000636 8 1 0.000004082 0.000005037 0.000000029 9 1 -0.000006855 0.000003766 -0.000001253 10 1 -0.000010309 0.000002025 -0.000007206 11 1 0.000024475 0.000010873 -0.000077054 12 1 -0.000014806 0.000033750 0.000012598 13 1 -0.000008053 -0.000038003 0.000015549 14 1 0.000041642 -0.000012556 -0.000062861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420485 RMS 0.000843103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569644 RMS 0.000336639 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-04 DEPred=-2.42D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 9.3113D-01 5.1811D-01 Trust test= 1.00D+00 RLast= 1.73D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00323 0.01143 0.03388 0.03855 Eigenvalues --- 0.04111 0.04469 0.04624 0.04651 0.04747 Eigenvalues --- 0.07334 0.07509 0.10410 0.11074 0.12123 Eigenvalues --- 0.12323 0.13637 0.14914 0.15792 0.15998 Eigenvalues --- 0.20872 0.24037 0.28208 0.28524 0.31909 Eigenvalues --- 0.32279 0.32966 0.33152 0.33357 0.33423 Eigenvalues --- 0.33639 0.33843 0.34073 0.34233 0.35121 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44241397D-07 EMin= 3.11508136D-03 Quartic linear search produced a step of 0.03438. Iteration 1 RMS(Cart)= 0.00091375 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89561 0.00001 0.00001 -0.00003 -0.00002 2.89558 R2 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R3 2.06509 -0.00000 -0.00002 -0.00002 -0.00004 2.06506 R4 2.06334 -0.00000 0.00001 0.00002 0.00003 2.06336 R5 2.94469 -0.00004 0.00008 -0.00022 -0.00014 2.94456 R6 2.06613 0.00002 -0.00000 0.00012 0.00012 2.06624 R7 2.06781 0.00002 -0.00002 0.00002 -0.00000 2.06780 R8 2.89575 0.00000 0.00001 -0.00006 -0.00005 2.89570 R9 2.06779 0.00002 -0.00002 0.00003 0.00001 2.06780 R10 2.06615 0.00001 0.00000 0.00010 0.00010 2.06625 R11 2.06510 -0.00000 0.00000 -0.00001 -0.00001 2.06509 R12 2.06511 -0.00000 -0.00002 -0.00001 -0.00003 2.06508 R13 2.06337 -0.00001 0.00001 0.00001 0.00002 2.06339 A1 1.92192 -0.00001 -0.00001 -0.00008 -0.00009 1.92184 A2 1.95741 0.00001 -0.00001 -0.00009 -0.00010 1.95731 A3 1.95418 0.00001 0.00002 0.00018 0.00020 1.95438 A4 1.87291 -0.00000 0.00001 0.00003 0.00004 1.87295 A5 1.87504 -0.00000 -0.00001 -0.00009 -0.00011 1.87493 A6 1.87854 -0.00000 -0.00000 0.00005 0.00005 1.87859 A7 2.03919 0.00008 0.00005 0.00027 0.00031 2.03949 A8 1.89688 -0.00063 -0.00094 0.00012 -0.00083 1.89605 A9 1.87897 0.00061 0.00090 0.00009 0.00099 1.87996 A10 1.90139 -0.00001 0.00003 -0.00051 -0.00048 1.90091 A11 1.89740 -0.00006 0.00000 0.00015 0.00015 1.89755 A12 1.83982 0.00000 -0.00002 -0.00015 -0.00016 1.83966 A13 2.03935 0.00008 0.00005 0.00026 0.00030 2.03965 A14 1.89733 -0.00005 -0.00000 0.00024 0.00023 1.89756 A15 1.90148 -0.00002 0.00004 -0.00060 -0.00057 1.90092 A16 1.87888 0.00061 0.00090 0.00012 0.00101 1.87989 A17 1.89675 -0.00063 -0.00095 0.00013 -0.00082 1.89594 A18 1.83984 0.00000 -0.00001 -0.00018 -0.00018 1.83965 A19 1.92188 -0.00002 -0.00001 -0.00008 -0.00009 1.92179 A20 1.95752 0.00000 -0.00000 -0.00014 -0.00015 1.95738 A21 1.95429 0.00001 0.00002 0.00019 0.00022 1.95450 A22 1.87283 0.00000 0.00000 0.00007 0.00007 1.87291 A23 1.87495 -0.00000 -0.00001 -0.00007 -0.00008 1.87486 A24 1.87851 -0.00000 -0.00000 0.00003 0.00003 1.87855 D1 3.13374 0.00032 0.00040 0.00033 0.00074 3.13448 D2 -0.99015 -0.00016 -0.00032 -0.00006 -0.00038 -0.99053 D3 0.99444 -0.00016 -0.00034 -0.00013 -0.00047 0.99397 D4 -1.06512 0.00031 0.00040 0.00026 0.00066 -1.06446 D5 1.09417 -0.00016 -0.00033 -0.00013 -0.00045 1.09371 D6 3.07876 -0.00016 -0.00034 -0.00020 -0.00054 3.07821 D7 1.04884 0.00032 0.00041 0.00039 0.00080 1.04964 D8 -3.07505 -0.00015 -0.00031 -0.00001 -0.00032 -3.07537 D9 -1.09046 -0.00015 -0.00033 -0.00007 -0.00041 -1.09087 D10 -0.12567 -0.00157 -0.00000 0.00000 0.00000 -0.12567 D11 2.00400 -0.00074 0.00121 0.00053 0.00175 2.00574 D12 -2.28268 -0.00077 0.00122 0.00014 0.00135 -2.28133 D13 -2.28265 -0.00077 0.00122 0.00007 0.00129 -2.28136 D14 -0.15299 0.00006 0.00243 0.00060 0.00304 -0.14995 D15 1.84352 0.00002 0.00243 0.00021 0.00264 1.84616 D16 2.00406 -0.00074 0.00122 0.00044 0.00166 2.00571 D17 -2.14946 0.00009 0.00243 0.00097 0.00340 -2.14606 D18 -0.15296 0.00005 0.00243 0.00057 0.00301 -0.14995 D19 3.13376 0.00032 0.00039 0.00065 0.00104 3.13480 D20 -1.06515 0.00032 0.00039 0.00058 0.00097 -1.06418 D21 1.04893 0.00033 0.00040 0.00066 0.00106 1.05000 D22 0.99451 -0.00016 -0.00034 0.00005 -0.00029 0.99422 D23 3.07878 -0.00016 -0.00034 -0.00001 -0.00036 3.07842 D24 -1.09032 -0.00015 -0.00033 0.00007 -0.00026 -1.09058 D25 -0.98999 -0.00016 -0.00033 0.00014 -0.00019 -0.99018 D26 1.09428 -0.00016 -0.00033 0.00008 -0.00025 1.09403 D27 -3.07482 -0.00016 -0.00032 0.00016 -0.00016 -3.07498 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002273 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-3.792423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568214 -0.039936 1.059094 2 6 0 0.610312 0.024265 0.081940 3 6 0 2.040099 -0.024296 0.699446 4 6 0 2.136976 0.039944 2.227366 5 1 0 3.182985 -0.008896 2.539924 6 1 0 1.720907 0.967641 2.627940 7 1 0 1.613806 -0.790724 2.705405 8 1 0 -1.512995 0.009216 0.512113 9 1 0 -0.574588 -0.967748 1.636410 10 1 0 -0.557115 0.790598 1.767829 11 1 0 2.532518 -0.945378 0.373131 12 1 0 2.636377 0.789131 0.277147 13 1 0 0.508942 -0.789166 -0.641661 14 1 0 0.510283 0.945349 -0.500252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532277 0.000000 3 C 2.633037 1.558192 0.000000 4 C 2.947760 2.633211 1.532336 0.000000 5 H 4.033028 3.558291 2.166515 1.092801 0.000000 6 H 2.952382 2.933512 2.192011 1.092791 1.760410 7 H 2.834649 2.924684 2.189295 1.091897 1.760955 8 H 1.092802 2.166496 3.558186 4.033029 5.115132 9 H 1.092781 2.191907 2.933359 2.952500 3.981845 10 H 1.091886 2.189148 2.924211 2.834216 3.901752 11 H 3.302258 2.172527 1.094234 2.136704 2.448489 12 H 3.401205 2.174412 1.093411 2.148031 2.460851 13 H 2.148064 1.093410 2.174404 3.401358 4.228689 14 H 2.136704 1.094234 2.172515 3.302391 4.158917 6 7 8 9 10 6 H 0.000000 7 H 1.763326 0.000000 8 H 3.981635 3.902220 0.000000 9 H 3.161987 2.441958 1.760429 0.000000 10 H 2.441417 2.844736 1.760990 1.763337 0.000000 11 H 3.066352 2.511464 4.158934 3.354174 3.808493 12 H 2.529066 3.072138 4.228565 3.904423 3.524277 13 H 3.904551 3.524710 2.461064 2.528940 3.072096 14 H 3.354354 3.808930 2.448444 3.066303 2.511469 11 12 13 14 11 H 0.000000 12 H 1.740264 0.000000 13 H 2.269154 2.803785 0.000000 14 H 2.902943 2.269147 1.740270 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0523699 5.1987214 3.9898879 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1850171593 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.71D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000054 0.000324 0.000139 Rot= 1.000000 -0.000023 0.000000 0.000064 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500282055 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005325 -0.001673884 -0.000114964 2 6 0.000048086 0.003168996 0.000139111 3 6 -0.000134990 -0.003166991 0.000060694 4 6 0.000089464 0.001674076 -0.000077023 5 1 0.000001047 -0.000000837 -0.000003100 6 1 0.000000258 -0.000000090 -0.000000827 7 1 0.000004561 -0.000000236 0.000000188 8 1 0.000000369 0.000000688 0.000001937 9 1 0.000001359 -0.000000666 0.000001889 10 1 -0.000002586 -0.000000327 -0.000000343 11 1 0.000001009 -0.000000572 -0.000002463 12 1 0.000000563 -0.000000887 -0.000002297 13 1 -0.000001891 0.000000504 -0.000002003 14 1 -0.000001924 0.000000229 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168996 RMS 0.000782968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481129 RMS 0.000316940 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 99 out of 101 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= -3.90D-07 DEPred=-3.79D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.54D-03 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00311 0.00323 0.01123 0.03389 0.03854 Eigenvalues --- 0.04098 0.04469 0.04622 0.04651 0.04732 Eigenvalues --- 0.07336 0.07517 0.10410 0.11081 0.12122 Eigenvalues --- 0.12324 0.13638 0.14912 0.15796 0.15998 Eigenvalues --- 0.20870 0.24002 0.28211 0.28522 0.31889 Eigenvalues --- 0.32277 0.32966 0.33152 0.33359 0.33423 Eigenvalues --- 0.33639 0.33843 0.34071 0.34232 0.35050 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.13447929D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02004 -0.02004 Iteration 1 RMS(Cart)= 0.00012095 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89558 0.00000 -0.00000 0.00000 0.00000 2.89558 R2 2.06510 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R3 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R4 2.06336 -0.00000 0.00000 -0.00000 -0.00000 2.06336 R5 2.94456 0.00000 -0.00000 -0.00000 -0.00000 2.94455 R6 2.06624 0.00000 0.00000 0.00000 0.00001 2.06625 R7 2.06780 0.00000 -0.00000 0.00000 0.00000 2.06781 R8 2.89570 -0.00000 -0.00000 -0.00000 -0.00000 2.89569 R9 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R10 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 R11 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R12 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06508 R13 2.06339 -0.00000 0.00000 -0.00000 -0.00000 2.06338 A1 1.92184 -0.00000 -0.00000 -0.00001 -0.00001 1.92182 A2 1.95731 -0.00000 -0.00000 -0.00000 -0.00001 1.95731 A3 1.95438 0.00000 0.00000 0.00002 0.00002 1.95440 A4 1.87295 0.00000 0.00000 0.00000 0.00000 1.87295 A5 1.87493 -0.00000 -0.00000 -0.00001 -0.00001 1.87492 A6 1.87859 -0.00000 0.00000 0.00001 0.00001 1.87860 A7 2.03949 0.00001 0.00001 0.00000 0.00001 2.03950 A8 1.89605 -0.00057 -0.00002 0.00001 -0.00001 1.89604 A9 1.87996 0.00057 0.00002 -0.00001 0.00001 1.87997 A10 1.90091 0.00002 -0.00001 0.00000 -0.00001 1.90090 A11 1.89755 -0.00002 0.00000 0.00001 0.00001 1.89756 A12 1.83966 -0.00000 -0.00000 -0.00002 -0.00002 1.83964 A13 2.03965 0.00001 0.00001 0.00001 0.00001 2.03966 A14 1.89756 -0.00002 0.00000 0.00000 0.00001 1.89757 A15 1.90092 0.00002 -0.00001 0.00000 -0.00001 1.90091 A16 1.87989 0.00057 0.00002 -0.00001 0.00001 1.87990 A17 1.89594 -0.00057 -0.00002 0.00001 -0.00001 1.89593 A18 1.83965 -0.00000 -0.00000 -0.00002 -0.00002 1.83963 A19 1.92179 -0.00000 -0.00000 -0.00001 -0.00002 1.92178 A20 1.95738 -0.00000 -0.00000 -0.00000 -0.00001 1.95737 A21 1.95450 0.00000 0.00000 0.00002 0.00002 1.95452 A22 1.87291 0.00000 0.00000 0.00000 0.00001 1.87291 A23 1.87486 -0.00000 -0.00000 -0.00001 -0.00001 1.87485 A24 1.87855 -0.00000 0.00000 0.00001 0.00001 1.87855 D1 3.13448 0.00030 0.00001 0.00021 0.00022 3.13470 D2 -0.99053 -0.00015 -0.00001 0.00022 0.00021 -0.99032 D3 0.99397 -0.00015 -0.00001 0.00020 0.00019 0.99416 D4 -1.06446 0.00030 0.00001 0.00020 0.00022 -1.06425 D5 1.09371 -0.00015 -0.00001 0.00021 0.00020 1.09392 D6 3.07821 -0.00015 -0.00001 0.00019 0.00018 3.07840 D7 1.04964 0.00030 0.00002 0.00022 0.00024 1.04988 D8 -3.07537 -0.00015 -0.00001 0.00023 0.00022 -3.07514 D9 -1.09087 -0.00014 -0.00001 0.00021 0.00020 -1.09066 D10 -0.12567 -0.00148 0.00000 0.00000 0.00000 -0.12567 D11 2.00574 -0.00073 0.00004 -0.00000 0.00003 2.00578 D12 -2.28133 -0.00073 0.00003 -0.00002 0.00001 -2.28132 D13 -2.28136 -0.00073 0.00003 -0.00001 0.00001 -2.28135 D14 -0.14995 0.00002 0.00006 -0.00001 0.00005 -0.14990 D15 1.84616 0.00001 0.00005 -0.00003 0.00002 1.84619 D16 2.00571 -0.00073 0.00003 0.00000 0.00003 2.00575 D17 -2.14606 0.00002 0.00007 -0.00000 0.00007 -2.14600 D18 -0.14995 0.00002 0.00006 -0.00002 0.00004 -0.14991 D19 3.13480 0.00030 0.00002 0.00020 0.00022 3.13502 D20 -1.06418 0.00030 0.00002 0.00019 0.00021 -1.06397 D21 1.05000 0.00030 0.00002 0.00021 0.00023 1.05023 D22 0.99422 -0.00015 -0.00001 0.00019 0.00019 0.99440 D23 3.07842 -0.00015 -0.00001 0.00019 0.00018 3.07860 D24 -1.09058 -0.00014 -0.00001 0.00021 0.00020 -1.09038 D25 -0.99018 -0.00015 -0.00000 0.00021 0.00021 -0.98997 D26 1.09403 -0.00015 -0.00001 0.00021 0.00020 1.09423 D27 -3.07498 -0.00015 -0.00000 0.00023 0.00022 -3.07476 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.444944D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5582 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0934 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0928 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.1131 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1458 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.9778 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.312 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.4256 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6353 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8543 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.6359 -DE/DX = -0.0006 ! ! A9 A(1,2,14) 107.7135 -DE/DX = 0.0006 ! ! A10 A(3,2,13) 108.9139 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7213 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4049 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8631 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7223 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9145 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.7096 -DE/DX = 0.0006 ! ! A17 A(4,3,12) 108.6292 -DE/DX = -0.0006 ! ! A18 A(11,3,12) 105.4043 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1105 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1493 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9847 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3097 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4217 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6329 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.5923 -DE/DX = 0.0003 ! ! D2 D(8,1,2,13) -56.7532 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 56.9503 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -60.9892 -DE/DX = 0.0003 ! ! D5 D(9,1,2,13) 62.6652 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 176.3687 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 60.14 -DE/DX = 0.0003 ! ! D8 D(10,1,2,13) -176.2055 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -62.5021 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -7.2002 -DE/DX = -0.0015 ! ! D11 D(1,2,3,11) 114.9207 -DE/DX = -0.0007 ! ! D12 D(1,2,3,12) -130.7104 -DE/DX = -0.0007 ! ! D13 D(13,2,3,4) -130.7123 -DE/DX = -0.0007 ! ! D14 D(13,2,3,11) -8.5915 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 105.7774 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 114.9188 -DE/DX = -0.0007 ! ! D17 D(14,2,3,11) -122.9604 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -8.5914 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.6107 -DE/DX = 0.0003 ! ! D20 D(2,3,4,6) -60.9732 -DE/DX = 0.0003 ! ! D21 D(2,3,4,7) 60.1604 -DE/DX = 0.0003 ! ! D22 D(11,3,4,5) 56.9644 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 176.3805 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -62.4859 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.733 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 62.6831 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -176.1833 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821970 RMS(Int)= 0.00637508 Iteration 2 RMS(Cart)= 0.00004442 RMS(Int)= 0.00637501 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637501 Iteration 1 RMS(Cart)= 0.00541389 RMS(Int)= 0.00419981 Iteration 2 RMS(Cart)= 0.00356654 RMS(Int)= 0.00464779 Iteration 3 RMS(Cart)= 0.00234966 RMS(Int)= 0.00534288 Iteration 4 RMS(Cart)= 0.00154804 RMS(Int)= 0.00591631 Iteration 5 RMS(Cart)= 0.00101993 RMS(Int)= 0.00633034 Iteration 6 RMS(Cart)= 0.00067200 RMS(Int)= 0.00661578 Iteration 7 RMS(Cart)= 0.00044277 RMS(Int)= 0.00680861 Iteration 8 RMS(Cart)= 0.00029174 RMS(Int)= 0.00693756 Iteration 9 RMS(Cart)= 0.00019222 RMS(Int)= 0.00702329 Iteration 10 RMS(Cart)= 0.00012666 RMS(Int)= 0.00708010 Iteration 11 RMS(Cart)= 0.00008345 RMS(Int)= 0.00711767 Iteration 12 RMS(Cart)= 0.00005499 RMS(Int)= 0.00714249 Iteration 13 RMS(Cart)= 0.00003623 RMS(Int)= 0.00715886 Iteration 14 RMS(Cart)= 0.00002387 RMS(Int)= 0.00716966 Iteration 15 RMS(Cart)= 0.00001573 RMS(Int)= 0.00717678 Iteration 16 RMS(Cart)= 0.00001036 RMS(Int)= 0.00718147 Iteration 17 RMS(Cart)= 0.00000683 RMS(Int)= 0.00718457 Iteration 18 RMS(Cart)= 0.00000450 RMS(Int)= 0.00718661 Iteration 19 RMS(Cart)= 0.00000296 RMS(Int)= 0.00718795 Iteration 20 RMS(Cart)= 0.00000195 RMS(Int)= 0.00718883 Iteration 21 RMS(Cart)= 0.00000129 RMS(Int)= 0.00718942 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566669 -0.025390 1.060542 2 6 0 0.610624 0.009282 0.080373 3 6 0 2.041025 -0.009312 0.698146 4 6 0 2.134863 0.025399 2.227236 5 1 0 3.181211 -0.011186 2.540353 6 1 0 1.701821 0.937192 2.646020 7 1 0 1.626015 -0.824079 2.687424 8 1 0 -1.512092 0.011506 0.513694 9 1 0 -0.574659 -0.937303 1.662705 10 1 0 -0.552399 0.823957 1.746614 11 1 0 2.550074 -0.924046 0.379527 12 1 0 2.622193 0.811383 0.268864 13 1 0 0.524700 -0.811420 -0.637016 14 1 0 0.493587 0.924017 -0.508648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532303 0.000000 3 C 2.632804 1.558216 0.000000 4 C 2.943133 2.632981 1.532360 0.000000 5 H 4.029473 3.558067 2.166508 1.092806 0.000000 6 H 2.930248 2.938413 2.192063 1.092827 1.760449 7 H 2.844734 2.919285 2.189362 1.091931 1.760983 8 H 1.092807 2.166493 3.557962 4.029479 5.112236 9 H 1.092817 2.191961 2.938255 2.930359 3.966676 10 H 1.091920 2.189218 2.918812 2.844305 3.907343 11 H 3.314431 2.173031 1.094253 2.118461 2.429160 12 H 3.390544 2.173777 1.093426 2.165753 2.479675 13 H 2.165787 1.093426 2.173770 3.390698 4.218187 14 H 2.118461 1.094251 2.173021 3.314569 4.170653 6 7 8 9 10 6 H 0.000000 7 H 1.763387 0.000000 8 H 3.966477 3.907815 0.000000 9 H 3.108537 2.430192 1.760467 0.000000 10 H 2.429662 2.889053 1.761016 1.763398 0.000000 11 H 3.052987 2.488025 4.170666 3.377970 3.814417 12 H 2.552212 3.084889 4.218063 3.901353 3.501705 13 H 3.901485 3.502136 2.479891 2.552088 3.084849 14 H 3.378156 3.814854 2.429117 3.052939 2.488033 11 12 13 14 11 H 0.000000 12 H 1.740449 0.000000 13 H 2.268962 2.802425 0.000000 14 H 2.904021 2.268959 1.740456 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0359157 5.2104898 3.9923323 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2083218338 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000189 0.003947 -0.000430 Rot= 1.000000 -0.000302 0.000000 0.000699 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.499827822 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173879 -0.004433963 -0.000171723 2 6 -0.000021158 0.006637886 0.000269344 3 6 -0.000184518 -0.006636978 0.000202332 4 6 0.000247197 0.004433110 0.000007407 5 1 -0.000002347 0.000014650 0.000000703 6 1 0.000095468 -0.000083657 0.000425613 7 1 -0.000008206 -0.000017632 -0.000429178 8 1 -0.000000020 -0.000014661 0.000006641 9 1 -0.000373163 0.000083623 0.000225497 10 1 0.000316892 0.000016958 -0.000284644 11 1 -0.000116577 0.000275437 -0.002058060 12 1 0.000227310 0.000407834 0.001955590 13 1 -0.001581795 -0.000407116 0.001175882 14 1 0.001574795 -0.000275491 -0.001325405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637886 RMS 0.001859237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003449826 RMS 0.000938040 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00311 0.00323 0.01124 0.03380 0.03858 Eigenvalues --- 0.04099 0.04468 0.04622 0.04651 0.04733 Eigenvalues --- 0.07333 0.07516 0.10406 0.11081 0.12123 Eigenvalues --- 0.12323 0.13625 0.14912 0.15801 0.15992 Eigenvalues --- 0.20890 0.23988 0.28206 0.28523 0.31883 Eigenvalues --- 0.32277 0.32966 0.33153 0.33358 0.33422 Eigenvalues --- 0.33638 0.33840 0.34071 0.34228 0.35052 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76374724D-04 EMin= 3.11478786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01907128 RMS(Int)= 0.00031058 Iteration 2 RMS(Cart)= 0.00035784 RMS(Int)= 0.00009120 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009120 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89563 0.00013 0.00000 0.00017 0.00017 2.89580 R2 2.06511 -0.00000 0.00000 -0.00002 -0.00002 2.06508 R3 2.06513 0.00006 0.00000 -0.00048 -0.00048 2.06465 R4 2.06343 -0.00016 0.00000 0.00018 0.00018 2.06361 R5 2.94460 0.00030 0.00000 0.00170 0.00170 2.94630 R6 2.06628 -0.00034 0.00000 0.00016 0.00016 2.06644 R7 2.06783 0.00031 0.00000 -0.00053 -0.00053 2.06731 R8 2.89574 0.00013 0.00000 0.00012 0.00012 2.89586 R9 2.06784 0.00031 0.00000 -0.00046 -0.00046 2.06738 R10 2.06628 -0.00034 0.00000 0.00009 0.00009 2.06637 R11 2.06510 -0.00000 0.00000 -0.00001 -0.00001 2.06510 R12 2.06514 0.00006 0.00000 -0.00050 -0.00050 2.06464 R13 2.06345 -0.00016 0.00000 0.00018 0.00018 2.06363 A1 1.92179 -0.00001 0.00000 -0.00048 -0.00048 1.92131 A2 1.95732 0.00077 0.00000 -0.00035 -0.00035 1.95697 A3 1.95441 -0.00071 0.00000 0.00110 0.00110 1.95551 A4 1.87296 -0.00026 0.00000 0.00035 0.00035 1.87331 A5 1.87492 0.00022 0.00000 -0.00079 -0.00079 1.87413 A6 1.87860 -0.00002 0.00000 0.00013 0.00013 1.87873 A7 2.03915 0.00041 0.00000 0.00115 0.00096 2.04011 A8 1.92019 -0.00257 0.00000 -0.02769 -0.02765 1.89253 A9 1.85570 0.00232 0.00000 0.02654 0.02655 1.88225 A10 1.90001 0.00107 0.00000 0.00108 0.00089 1.90089 A11 1.89818 -0.00125 0.00000 0.00057 0.00036 1.89854 A12 1.83990 -0.00001 0.00000 -0.00091 -0.00070 1.83921 A13 2.03931 0.00042 0.00000 0.00126 0.00108 2.04039 A14 1.89819 -0.00125 0.00000 0.00042 0.00020 1.89840 A15 1.90002 0.00107 0.00000 0.00111 0.00092 1.90093 A16 1.85563 0.00232 0.00000 0.02651 0.02652 1.88215 A17 1.92007 -0.00257 0.00000 -0.02764 -0.02760 1.89247 A18 1.83989 -0.00001 0.00000 -0.00095 -0.00073 1.83916 A19 1.92175 -0.00001 0.00000 -0.00054 -0.00054 1.92120 A20 1.95738 0.00077 0.00000 -0.00031 -0.00031 1.95707 A21 1.95453 -0.00071 0.00000 0.00104 0.00104 1.95557 A22 1.87292 -0.00026 0.00000 0.00037 0.00037 1.87329 A23 1.87486 0.00022 0.00000 -0.00073 -0.00073 1.87413 A24 1.87855 -0.00001 0.00000 0.00014 0.00014 1.87870 D1 3.12216 0.00018 0.00000 0.01739 0.01739 3.13954 D2 -0.98382 -0.00025 0.00000 -0.00426 -0.00414 -0.98795 D3 1.00020 -0.00027 0.00000 -0.00464 -0.00477 0.99543 D4 -1.07680 0.00035 0.00000 0.01728 0.01728 -1.05952 D5 1.10041 -0.00008 0.00000 -0.00437 -0.00424 1.09617 D6 3.08443 -0.00011 0.00000 -0.00475 -0.00487 3.07955 D7 1.03734 0.00037 0.00000 0.01799 0.01799 1.05533 D8 -3.06863 -0.00006 0.00000 -0.00366 -0.00353 -3.07216 D9 -1.08462 -0.00008 0.00000 -0.00404 -0.00416 -1.08878 D10 -0.06284 -0.00345 0.00000 0.00000 -0.00000 -0.06284 D11 2.03675 -0.00109 0.00000 0.03608 0.03606 2.07281 D12 -2.25018 -0.00120 0.00000 0.03576 0.03579 -2.21439 D13 -2.25021 -0.00119 0.00000 0.03594 0.03597 -2.21424 D14 -0.15062 0.00117 0.00000 0.07202 0.07203 -0.07860 D15 1.84563 0.00106 0.00000 0.07171 0.07176 1.91739 D16 2.03672 -0.00108 0.00000 0.03615 0.03613 2.07285 D17 -2.14689 0.00128 0.00000 0.07223 0.07219 -2.07469 D18 -0.15063 0.00117 0.00000 0.07191 0.07192 -0.07871 D19 3.12247 0.00018 0.00000 0.01699 0.01699 3.13946 D20 -1.07653 0.00034 0.00000 0.01688 0.01688 -1.05964 D21 1.03769 0.00037 0.00000 0.01759 0.01760 1.05528 D22 1.00044 -0.00027 0.00000 -0.00490 -0.00503 0.99541 D23 3.08463 -0.00011 0.00000 -0.00501 -0.00513 3.07950 D24 -1.08434 -0.00008 0.00000 -0.00430 -0.00442 -1.08876 D25 -0.98346 -0.00025 0.00000 -0.00450 -0.00437 -0.98783 D26 1.10073 -0.00008 0.00000 -0.00460 -0.00447 1.09625 D27 -3.06825 -0.00006 0.00000 -0.00389 -0.00376 -3.07201 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.058262 0.001800 NO RMS Displacement 0.019047 0.001200 NO Predicted change in Energy=-2.455440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568555 -0.017650 1.059903 2 6 0 0.609951 0.013418 0.080930 3 6 0 2.041041 -0.013334 0.699078 4 6 0 2.136620 0.017653 2.228205 5 1 0 3.183943 -0.007233 2.539190 6 1 0 1.693255 0.922716 2.650075 7 1 0 1.639543 -0.839411 2.687423 8 1 0 -1.513143 0.007143 0.510956 9 1 0 -0.571400 -0.922722 1.671893 10 1 0 -0.561933 0.839422 1.736573 11 1 0 2.558969 -0.911148 0.349029 12 1 0 2.615445 0.827045 0.299694 13 1 0 0.506955 -0.827063 -0.610990 14 1 0 0.509605 0.911166 -0.536123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532393 0.000000 3 C 2.634427 1.559115 0.000000 4 C 2.946889 2.634678 1.532425 0.000000 5 H 4.033564 3.559340 2.166166 1.092801 0.000000 6 H 2.920398 2.932726 2.191698 1.092560 1.760469 7 H 2.863531 2.929366 2.190233 1.092029 1.760586 8 H 1.092796 2.166215 3.559217 4.033587 5.116302 9 H 1.092564 2.191601 2.932269 2.920131 3.961430 10 H 1.092016 2.190148 2.929003 2.863424 3.923341 11 H 3.329428 2.173793 1.094008 2.138306 2.450400 12 H 3.380722 2.175282 1.093474 2.145586 2.456532 13 H 2.145636 1.093513 2.175282 3.380885 4.214501 14 H 2.138323 1.093972 2.173872 3.329723 4.177690 6 7 8 9 10 6 H 0.000000 7 H 1.763341 0.000000 8 H 3.961703 3.923403 0.000000 9 H 3.080771 2.434443 1.760484 0.000000 10 H 2.434604 2.927301 1.760575 1.763356 0.000000 11 H 3.067138 2.513679 4.177508 3.398429 3.837943 12 H 2.526634 3.070946 4.214511 3.885948 3.487191 13 H 3.886333 3.487469 2.456717 2.526570 3.070952 14 H 3.398974 3.838298 2.450539 3.067092 2.513660 11 12 13 14 11 H 0.000000 12 H 1.739810 0.000000 13 H 2.267040 2.830397 0.000000 14 H 2.881704 2.267207 1.739842 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0439675 5.1992148 3.9866330 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1612105103 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000202 0.006005 0.000498 Rot= 0.999999 -0.000462 0.000003 0.001053 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500074011 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027619 -0.001023604 -0.000063797 2 6 0.000066706 0.001893705 0.000103652 3 6 -0.000119241 -0.001934719 -0.000010677 4 6 0.000068217 0.001015699 -0.000023688 5 1 0.000006353 0.000002492 0.000016525 6 1 0.000013422 -0.000013620 0.000004300 7 1 -0.000040672 -0.000011731 -0.000016560 8 1 -0.000019389 -0.000003442 0.000003723 9 1 -0.000011650 0.000021446 -0.000009698 10 1 0.000047203 0.000012997 0.000023097 11 1 -0.000019586 0.000020201 -0.000075315 12 1 -0.000048734 0.000074640 0.000026206 13 1 0.000013322 -0.000052385 0.000067142 14 1 0.000071667 -0.000001680 -0.000044910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934719 RMS 0.000475212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860488 RMS 0.000186669 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.46D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 9.3113D-01 5.2729D-01 Trust test= 1.00D+00 RLast= 1.76D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00324 0.01122 0.03389 0.03853 Eigenvalues --- 0.04099 0.04467 0.04623 0.04651 0.04734 Eigenvalues --- 0.07338 0.07521 0.10410 0.11088 0.12122 Eigenvalues --- 0.12323 0.13639 0.14907 0.15694 0.15999 Eigenvalues --- 0.20868 0.23991 0.28209 0.28521 0.31897 Eigenvalues --- 0.32287 0.32966 0.33153 0.33359 0.33423 Eigenvalues --- 0.33639 0.33843 0.34072 0.34233 0.35062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.55540602D-07 EMin= 3.11460269D-03 Quartic linear search produced a step of 0.03664. Iteration 1 RMS(Cart)= 0.00112153 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000350 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89580 -0.00000 0.00001 -0.00008 -0.00007 2.89573 R2 2.06508 0.00002 -0.00000 0.00003 0.00002 2.06511 R3 2.06465 -0.00002 -0.00002 -0.00006 -0.00008 2.06457 R4 2.06361 0.00002 0.00001 0.00009 0.00009 2.06370 R5 2.94630 -0.00015 0.00006 -0.00038 -0.00032 2.94598 R6 2.06644 -0.00000 0.00001 0.00004 0.00004 2.06648 R7 2.06731 0.00002 -0.00002 -0.00001 -0.00003 2.06728 R8 2.89586 0.00001 0.00000 -0.00003 -0.00003 2.89584 R9 2.06738 -0.00000 -0.00002 -0.00008 -0.00010 2.06728 R10 2.06637 0.00002 0.00000 0.00012 0.00013 2.06649 R11 2.06510 0.00001 -0.00000 0.00001 0.00001 2.06511 R12 2.06464 -0.00001 -0.00002 -0.00004 -0.00005 2.06459 R13 2.06363 0.00002 0.00001 0.00008 0.00009 2.06373 A1 1.92131 0.00003 -0.00002 0.00026 0.00024 1.92155 A2 1.95697 0.00002 -0.00001 -0.00012 -0.00014 1.95683 A3 1.95551 -0.00006 0.00004 -0.00021 -0.00017 1.95534 A4 1.87331 -0.00002 0.00001 0.00001 0.00003 1.87334 A5 1.87413 0.00002 -0.00003 0.00019 0.00017 1.87430 A6 1.87873 0.00001 0.00000 -0.00012 -0.00012 1.87861 A7 2.04011 0.00004 0.00004 0.00019 0.00021 2.04032 A8 1.89253 -0.00034 -0.00101 0.00017 -0.00084 1.89169 A9 1.88225 0.00037 0.00097 0.00016 0.00113 1.88338 A10 1.90089 -0.00001 0.00003 -0.00071 -0.00069 1.90020 A11 1.89854 -0.00007 0.00001 -0.00004 -0.00003 1.89850 A12 1.83921 0.00002 -0.00003 0.00026 0.00025 1.83946 A13 2.04039 0.00002 0.00004 0.00009 0.00012 2.04051 A14 1.89840 -0.00005 0.00001 0.00010 0.00010 1.89850 A15 1.90093 -0.00001 0.00003 -0.00076 -0.00073 1.90020 A16 1.88215 0.00037 0.00097 0.00018 0.00116 1.88331 A17 1.89247 -0.00034 -0.00101 0.00012 -0.00089 1.89158 A18 1.83916 0.00002 -0.00003 0.00030 0.00028 1.83944 A19 1.92120 0.00003 -0.00002 0.00031 0.00029 1.92149 A20 1.95707 0.00002 -0.00001 -0.00015 -0.00016 1.95691 A21 1.95557 -0.00005 0.00004 -0.00018 -0.00014 1.95543 A22 1.87329 -0.00002 0.00001 -0.00001 0.00001 1.87329 A23 1.87413 0.00002 -0.00003 0.00015 0.00012 1.87425 A24 1.87870 0.00000 0.00001 -0.00012 -0.00012 1.87858 D1 3.13954 0.00016 0.00064 -0.00188 -0.00124 3.13830 D2 -0.98795 -0.00011 -0.00015 -0.00256 -0.00271 -0.99066 D3 0.99543 -0.00007 -0.00017 -0.00209 -0.00227 0.99316 D4 -1.05952 0.00017 0.00063 -0.00177 -0.00114 -1.06065 D5 1.09617 -0.00010 -0.00016 -0.00245 -0.00260 1.09357 D6 3.07955 -0.00006 -0.00018 -0.00198 -0.00216 3.07739 D7 1.05533 0.00015 0.00066 -0.00216 -0.00150 1.05382 D8 -3.07216 -0.00012 -0.00013 -0.00284 -0.00297 -3.07513 D9 -1.08878 -0.00008 -0.00015 -0.00237 -0.00253 -1.09132 D10 -0.06284 -0.00086 -0.00000 0.00000 0.00000 -0.06283 D11 2.07281 -0.00040 0.00132 0.00039 0.00171 2.07452 D12 -2.21439 -0.00041 0.00131 0.00040 0.00171 -2.21268 D13 -2.21424 -0.00042 0.00132 0.00023 0.00155 -2.21269 D14 -0.07860 0.00005 0.00264 0.00062 0.00326 -0.07534 D15 1.91739 0.00003 0.00263 0.00063 0.00326 1.92064 D16 2.07285 -0.00040 0.00132 0.00032 0.00164 2.07449 D17 -2.07469 0.00007 0.00265 0.00071 0.00335 -2.07134 D18 -0.07871 0.00005 0.00264 0.00071 0.00335 -0.07536 D19 3.13946 0.00017 0.00062 -0.00172 -0.00109 3.13836 D20 -1.05964 0.00018 0.00062 -0.00161 -0.00099 -1.06063 D21 1.05528 0.00016 0.00064 -0.00200 -0.00136 1.05393 D22 0.99541 -0.00008 -0.00018 -0.00206 -0.00225 0.99316 D23 3.07950 -0.00007 -0.00019 -0.00196 -0.00215 3.07735 D24 -1.08876 -0.00008 -0.00016 -0.00235 -0.00251 -1.09128 D25 -0.98783 -0.00011 -0.00016 -0.00256 -0.00272 -0.99055 D26 1.09625 -0.00010 -0.00016 -0.00246 -0.00261 1.09364 D27 -3.07201 -0.00012 -0.00014 -0.00285 -0.00298 -3.07499 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002876 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-6.298556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568668 -0.017678 1.059827 2 6 0 0.609981 0.013357 0.081085 3 6 0 2.040938 -0.013359 0.699112 4 6 0 2.136755 0.017674 2.228210 5 1 0 3.184006 -0.008308 2.539365 6 1 0 1.694307 0.923241 2.649888 7 1 0 1.638524 -0.838758 2.687473 8 1 0 -1.513295 0.008362 0.510980 9 1 0 -0.572139 -0.923274 1.670965 10 1 0 -0.561171 0.838726 1.737411 11 1 0 2.559548 -0.910205 0.347753 12 1 0 2.614165 0.828303 0.300558 13 1 0 0.507136 -0.828297 -0.609468 14 1 0 0.510206 0.910217 -0.537325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532355 0.000000 3 C 2.634421 1.558945 0.000000 4 C 2.947149 2.634617 1.532411 0.000000 5 H 4.033818 3.559385 2.166371 1.092807 0.000000 6 H 2.921417 2.932985 2.191552 1.092531 1.760456 7 H 2.862709 2.928696 2.190160 1.092077 1.760710 8 H 1.092809 2.166365 3.559275 4.033836 5.116567 9 H 1.092522 2.191439 2.932681 2.921304 3.962312 10 H 1.092065 2.190034 2.928325 2.862485 3.922621 11 H 3.330073 2.173681 1.093957 2.139120 2.450823 12 H 3.379734 2.174640 1.093540 2.144967 2.457009 13 H 2.144995 1.093536 2.174639 3.379903 4.213450 14 H 2.139125 1.093958 2.173685 3.330238 4.178387 6 7 8 9 10 6 H 0.000000 7 H 1.763282 0.000000 8 H 3.962403 3.922843 0.000000 9 H 3.082967 2.434639 1.760478 0.000000 10 H 2.434530 2.924932 1.760732 1.763287 0.000000 11 H 3.067571 2.515488 4.178331 3.399783 3.837812 12 H 2.524778 3.070559 4.213373 3.885689 3.485315 13 H 3.885957 3.485680 2.457142 2.524724 3.070520 14 H 3.400087 3.838143 2.450886 3.067525 2.515430 11 12 13 14 11 H 0.000000 12 H 1.740005 0.000000 13 H 2.266136 2.830555 0.000000 14 H 2.880468 2.266143 1.740012 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0452573 5.1989969 3.9866706 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1636347525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.61D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000022 -0.000055 0.000041 Rot= 1.000000 0.000006 -0.000002 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500074683 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005678 -0.000864678 -0.000024589 2 6 0.000023422 0.001625360 0.000037802 3 6 -0.000044288 -0.001620744 0.000004596 4 6 0.000022860 0.000862227 -0.000014832 5 1 0.000001112 -0.000000045 -0.000000319 6 1 0.000004138 0.000000205 0.000000072 7 1 -0.000005365 0.000000541 -0.000001239 8 1 -0.000001214 -0.000000157 0.000003131 9 1 -0.000002442 0.000000068 -0.000001351 10 1 0.000006750 -0.000000329 0.000006809 11 1 -0.000001420 -0.000000698 -0.000007222 12 1 -0.000001095 0.000001035 -0.000001138 13 1 -0.000000843 -0.000002789 0.000000313 14 1 0.000004062 0.000000004 -0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625360 RMS 0.000401346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762285 RMS 0.000163179 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 100 out of 101 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= -6.72D-07 DEPred=-6.30D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.22D-02 DXMaxT set to 5.54D-01 ITU= 0 1 0 Eigenvalues --- 0.00294 0.00312 0.01174 0.03391 0.03853 Eigenvalues --- 0.04099 0.04468 0.04624 0.04651 0.04721 Eigenvalues --- 0.07338 0.07517 0.10410 0.11068 0.12122 Eigenvalues --- 0.12318 0.13639 0.14916 0.15561 0.16000 Eigenvalues --- 0.20866 0.24217 0.28128 0.28515 0.31809 Eigenvalues --- 0.32278 0.32967 0.33148 0.33363 0.33432 Eigenvalues --- 0.33640 0.33841 0.34072 0.34229 0.34975 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.82248519D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16655 -0.16655 Iteration 1 RMS(Cart)= 0.00034788 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89573 0.00001 -0.00001 0.00003 0.00002 2.89575 R2 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R3 2.06457 -0.00000 -0.00001 0.00001 -0.00000 2.06457 R4 2.06370 0.00000 0.00002 -0.00001 0.00000 2.06371 R5 2.94598 -0.00002 -0.00005 0.00001 -0.00004 2.94594 R6 2.06648 0.00000 0.00001 0.00000 0.00001 2.06649 R7 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R8 2.89584 0.00001 -0.00000 0.00002 0.00002 2.89586 R9 2.06728 0.00000 -0.00002 0.00002 0.00000 2.06728 R10 2.06649 0.00000 0.00002 -0.00002 0.00000 2.06649 R11 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R12 2.06459 -0.00000 -0.00001 0.00001 0.00000 2.06459 R13 2.06373 0.00000 0.00002 -0.00001 0.00000 2.06373 A1 1.92155 0.00000 0.00004 -0.00001 0.00003 1.92158 A2 1.95683 0.00000 -0.00002 0.00001 -0.00001 1.95682 A3 1.95534 -0.00000 -0.00003 0.00001 -0.00002 1.95532 A4 1.87334 -0.00000 0.00000 -0.00002 -0.00002 1.87332 A5 1.87430 0.00000 0.00003 0.00001 0.00004 1.87434 A6 1.87861 -0.00000 -0.00002 0.00001 -0.00001 1.87860 A7 2.04032 -0.00001 0.00004 -0.00007 -0.00003 2.04029 A8 1.89169 -0.00029 -0.00014 0.00013 -0.00001 1.89168 A9 1.88338 0.00030 0.00019 -0.00013 0.00006 1.88344 A10 1.90020 0.00002 -0.00011 0.00012 0.00001 1.90021 A11 1.89850 -0.00001 -0.00001 -0.00002 -0.00003 1.89848 A12 1.83946 -0.00000 0.00004 -0.00003 0.00001 1.83946 A13 2.04051 -0.00002 0.00002 -0.00006 -0.00004 2.04047 A14 1.89850 -0.00001 0.00002 -0.00004 -0.00002 1.89847 A15 1.90020 0.00002 -0.00012 0.00014 0.00002 1.90022 A16 1.88331 0.00030 0.00019 -0.00014 0.00005 1.88336 A17 1.89158 -0.00029 -0.00015 0.00014 -0.00001 1.89158 A18 1.83944 -0.00000 0.00005 -0.00004 0.00000 1.83944 A19 1.92149 0.00000 0.00005 -0.00002 0.00003 1.92152 A20 1.95691 0.00000 -0.00003 0.00001 -0.00002 1.95689 A21 1.95543 -0.00000 -0.00002 0.00001 -0.00001 1.95542 A22 1.87329 -0.00000 0.00000 -0.00002 -0.00002 1.87328 A23 1.87425 0.00000 0.00002 0.00001 0.00003 1.87429 A24 1.87858 -0.00000 -0.00002 0.00001 -0.00001 1.87857 D1 3.13830 0.00015 -0.00021 -0.00043 -0.00064 3.13766 D2 -0.99066 -0.00008 -0.00045 -0.00021 -0.00066 -0.99132 D3 0.99316 -0.00007 -0.00038 -0.00025 -0.00063 0.99253 D4 -1.06065 0.00015 -0.00019 -0.00047 -0.00066 -1.06131 D5 1.09357 -0.00008 -0.00043 -0.00024 -0.00068 1.09290 D6 3.07739 -0.00007 -0.00036 -0.00028 -0.00064 3.07675 D7 1.05382 0.00015 -0.00025 -0.00044 -0.00069 1.05313 D8 -3.07513 -0.00008 -0.00049 -0.00022 -0.00071 -3.07585 D9 -1.09132 -0.00008 -0.00042 -0.00026 -0.00068 -1.09200 D10 -0.06283 -0.00076 0.00000 0.00000 0.00000 -0.06283 D11 2.07452 -0.00038 0.00029 -0.00026 0.00002 2.07454 D12 -2.21268 -0.00038 0.00028 -0.00026 0.00002 -2.21266 D13 -2.21269 -0.00038 0.00026 -0.00023 0.00003 -2.21266 D14 -0.07534 0.00001 0.00054 -0.00049 0.00005 -0.07528 D15 1.92064 0.00001 0.00054 -0.00049 0.00005 1.92070 D16 2.07449 -0.00038 0.00027 -0.00024 0.00003 2.07452 D17 -2.07134 0.00001 0.00056 -0.00050 0.00005 -2.07129 D18 -0.07536 0.00001 0.00056 -0.00051 0.00005 -0.07531 D19 3.13836 0.00015 -0.00018 -0.00037 -0.00056 3.13781 D20 -1.06063 0.00015 -0.00016 -0.00041 -0.00057 -1.06120 D21 1.05393 0.00015 -0.00023 -0.00038 -0.00061 1.05332 D22 0.99316 -0.00007 -0.00038 -0.00017 -0.00054 0.99262 D23 3.07735 -0.00007 -0.00036 -0.00020 -0.00055 3.07679 D24 -1.09128 -0.00008 -0.00042 -0.00017 -0.00059 -1.09187 D25 -0.99055 -0.00008 -0.00045 -0.00011 -0.00057 -0.99112 D26 1.09364 -0.00008 -0.00044 -0.00014 -0.00058 1.09306 D27 -3.07499 -0.00008 -0.00050 -0.00012 -0.00062 -3.07561 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.129890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5589 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,14) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,11) 1.094 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0925 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0921 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0968 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.1183 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.0328 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.3343 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3894 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.6366 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.902 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.3858 -DE/DX = -0.0003 ! ! A9 A(1,2,14) 107.9096 -DE/DX = 0.0003 ! ! A10 A(3,2,13) 108.8737 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.7762 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.393 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9125 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.7759 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.8736 -DE/DX = 0.0 ! ! A16 A(4,3,11) 107.9055 -DE/DX = 0.0003 ! ! A17 A(4,3,12) 108.3796 -DE/DX = -0.0003 ! ! A18 A(11,3,12) 105.3922 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0935 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1228 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0381 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3318 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3867 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6346 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.8113 -DE/DX = 0.0001 ! ! D2 D(8,1,2,13) -56.7606 -DE/DX = -0.0001 ! ! D3 D(8,1,2,14) 56.9038 -DE/DX = -0.0001 ! ! D4 D(9,1,2,3) -60.771 -DE/DX = 0.0001 ! ! D5 D(9,1,2,13) 62.6571 -DE/DX = -0.0001 ! ! D6 D(9,1,2,14) 176.3215 -DE/DX = -0.0001 ! ! D7 D(10,1,2,3) 60.3797 -DE/DX = 0.0001 ! ! D8 D(10,1,2,13) -176.1922 -DE/DX = -0.0001 ! ! D9 D(10,1,2,14) -62.5278 -DE/DX = -0.0001 ! ! D10 D(1,2,3,4) -3.6002 -DE/DX = -0.0008 ! ! D11 D(1,2,3,11) 118.8613 -DE/DX = -0.0004 ! ! D12 D(1,2,3,12) -126.7774 -DE/DX = -0.0004 ! ! D13 D(13,2,3,4) -126.7779 -DE/DX = -0.0004 ! ! D14 D(13,2,3,11) -4.3165 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 110.0449 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 118.8594 -DE/DX = -0.0004 ! ! D17 D(14,2,3,11) -118.6791 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -4.3178 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.815 -DE/DX = 0.0001 ! ! D20 D(2,3,4,6) -60.7698 -DE/DX = 0.0001 ! ! D21 D(2,3,4,7) 60.3855 -DE/DX = 0.0001 ! ! D22 D(11,3,4,5) 56.9039 -DE/DX = -0.0001 ! ! D23 D(11,3,4,6) 176.3191 -DE/DX = -0.0001 ! ! D24 D(11,3,4,7) -62.5256 -DE/DX = -0.0001 ! ! D25 D(12,3,4,5) -56.7544 -DE/DX = -0.0001 ! ! D26 D(12,3,4,6) 62.6609 -DE/DX = -0.0001 ! ! D27 D(12,3,4,7) -176.1838 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820261 RMS(Int)= 0.00637493 Iteration 2 RMS(Cart)= 0.00004447 RMS(Int)= 0.00637485 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00637485 Iteration 1 RMS(Cart)= 0.00540287 RMS(Int)= 0.00419946 Iteration 2 RMS(Cart)= 0.00355924 RMS(Int)= 0.00464748 Iteration 3 RMS(Cart)= 0.00234477 RMS(Int)= 0.00534251 Iteration 4 RMS(Cart)= 0.00154474 RMS(Int)= 0.00591583 Iteration 5 RMS(Cart)= 0.00101770 RMS(Int)= 0.00632973 Iteration 6 RMS(Cart)= 0.00067049 RMS(Int)= 0.00661506 Iteration 7 RMS(Cart)= 0.00044174 RMS(Int)= 0.00680781 Iteration 8 RMS(Cart)= 0.00029104 RMS(Int)= 0.00693668 Iteration 9 RMS(Cart)= 0.00019175 RMS(Int)= 0.00702236 Iteration 10 RMS(Cart)= 0.00012633 RMS(Int)= 0.00707913 Iteration 11 RMS(Cart)= 0.00008323 RMS(Int)= 0.00711667 Iteration 12 RMS(Cart)= 0.00005484 RMS(Int)= 0.00714147 Iteration 13 RMS(Cart)= 0.00003613 RMS(Int)= 0.00715782 Iteration 14 RMS(Cart)= 0.00002380 RMS(Int)= 0.00716861 Iteration 15 RMS(Cart)= 0.00001568 RMS(Int)= 0.00717573 Iteration 16 RMS(Cart)= 0.00001033 RMS(Int)= 0.00718041 Iteration 17 RMS(Cart)= 0.00000681 RMS(Int)= 0.00718350 Iteration 18 RMS(Cart)= 0.00000449 RMS(Int)= 0.00718554 Iteration 19 RMS(Cart)= 0.00000296 RMS(Int)= 0.00718688 Iteration 20 RMS(Cart)= 0.00000195 RMS(Int)= 0.00718776 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00718835 Iteration 22 RMS(Cart)= 0.00000085 RMS(Int)= 0.00718873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567896 -0.003337 1.060474 2 6 0 0.610134 -0.001770 0.080442 3 6 0 2.041302 0.001760 0.698557 4 6 0 2.135754 0.003338 2.228090 5 1 0 3.183136 -0.010978 2.539582 6 1 0 1.677584 0.892455 2.667694 7 1 0 1.652012 -0.870691 2.669428 8 1 0 -1.512854 0.011127 0.511759 9 1 0 -0.573693 -0.892519 1.695298 10 1 0 -0.557230 0.870629 1.715270 11 1 0 2.576248 -0.888420 0.354768 12 1 0 2.598846 0.850498 0.292783 13 1 0 0.523299 -0.850512 -0.603633 14 1 0 0.493653 0.888418 -0.544678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532390 0.000000 3 C 2.634184 1.558949 0.000000 4 C 2.945012 2.634376 1.532448 0.000000 5 H 4.032128 3.559184 2.166407 1.092813 0.000000 6 H 2.903064 2.938190 2.191604 1.092567 1.760480 7 H 2.875592 2.922907 2.190217 1.092113 1.760769 8 H 1.092814 2.166397 3.559073 4.032145 5.115161 9 H 1.092556 2.191493 2.937929 2.903021 3.950151 10 H 1.092103 2.190087 2.922500 2.875299 3.930274 11 H 3.341711 2.174168 1.093974 2.120992 2.431385 12 H 3.368477 2.174035 1.093556 2.162764 2.476215 13 H 2.162791 1.093555 2.174028 3.368639 4.202302 14 H 2.120996 1.093973 2.174169 3.341872 4.189856 6 7 8 9 10 6 H 0.000000 7 H 1.763332 0.000000 8 H 3.950151 3.930587 0.000000 9 H 3.033139 2.429644 1.760501 0.000000 10 H 2.429399 2.970414 1.760796 1.763338 0.000000 11 H 3.054299 2.492424 4.189819 3.423327 3.842383 12 H 2.547683 3.083412 4.202210 3.882031 3.461891 13 H 3.882253 3.462272 2.476376 2.547595 3.083372 14 H 3.423601 3.842751 2.431412 3.054252 2.492396 11 12 13 14 11 H 0.000000 12 H 1.740170 0.000000 13 H 2.265958 2.829292 0.000000 14 H 2.881555 2.265970 1.740182 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0378641 5.2044370 3.9880929 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1754327797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.58D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000082 0.003800 -0.000185 Rot= 1.000000 -0.000290 -0.000000 0.000674 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.499755248 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105410 -0.003609299 0.000001012 2 6 -0.000000436 0.005090544 0.000079708 3 6 -0.000059476 -0.005089261 0.000055064 4 6 0.000073432 0.003608228 0.000075429 5 1 -0.000003548 0.000014371 0.000002324 6 1 0.000075775 -0.000080763 0.000420716 7 1 -0.000026874 -0.000025204 -0.000432331 8 1 -0.000000238 -0.000014447 0.000008619 9 1 -0.000355841 0.000080574 0.000236430 10 1 0.000332343 0.000024990 -0.000273716 11 1 -0.000137488 0.000317585 -0.002049057 12 1 0.000203420 0.000374832 0.001973674 13 1 -0.001578750 -0.000374551 0.001205765 14 1 0.001583090 -0.000317600 -0.001303636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090544 RMS 0.001507422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002708360 RMS 0.000815147 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00294 0.00312 0.01174 0.03382 0.03857 Eigenvalues --- 0.04099 0.04467 0.04624 0.04651 0.04723 Eigenvalues --- 0.07335 0.07515 0.10406 0.11068 0.12123 Eigenvalues --- 0.12317 0.13626 0.14915 0.15566 0.15993 Eigenvalues --- 0.20888 0.24208 0.28121 0.28516 0.31804 Eigenvalues --- 0.32278 0.32967 0.33149 0.33362 0.33431 Eigenvalues --- 0.33639 0.33837 0.34072 0.34225 0.34977 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72205880D-04 EMin= 2.93558304D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01728896 RMS(Int)= 0.00029849 Iteration 2 RMS(Cart)= 0.00033552 RMS(Int)= 0.00008879 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008879 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89580 0.00008 0.00000 0.00034 0.00034 2.89614 R2 2.06512 -0.00000 0.00000 -0.00004 -0.00004 2.06508 R3 2.06463 0.00007 0.00000 -0.00047 -0.00047 2.06416 R4 2.06377 -0.00014 0.00000 0.00027 0.00027 2.06405 R5 2.94599 0.00013 0.00000 0.00063 0.00063 2.94662 R6 2.06652 -0.00034 0.00000 0.00024 0.00024 2.06676 R7 2.06731 0.00032 0.00000 -0.00047 -0.00047 2.06684 R8 2.89591 0.00008 0.00000 0.00035 0.00035 2.89625 R9 2.06731 0.00032 0.00000 -0.00036 -0.00036 2.06695 R10 2.06652 -0.00034 0.00000 0.00010 0.00010 2.06662 R11 2.06512 -0.00000 0.00000 -0.00002 -0.00002 2.06510 R12 2.06465 0.00007 0.00000 -0.00045 -0.00045 2.06420 R13 2.06379 -0.00014 0.00000 0.00024 0.00024 2.06403 A1 1.92155 0.00000 0.00000 0.00005 0.00005 1.92160 A2 1.95683 0.00075 0.00000 -0.00055 -0.00055 1.95627 A3 1.95533 -0.00073 0.00000 0.00055 0.00055 1.95588 A4 1.87332 -0.00025 0.00000 0.00015 0.00015 1.87347 A5 1.87434 0.00023 0.00000 -0.00016 -0.00016 1.87418 A6 1.87860 -0.00001 0.00000 -0.00003 -0.00003 1.87857 A7 2.03999 0.00019 0.00000 -0.00017 -0.00034 2.03965 A8 1.91583 -0.00222 0.00000 -0.02706 -0.02703 1.88880 A9 1.85921 0.00210 0.00000 0.02688 0.02690 1.88611 A10 1.89936 0.00112 0.00000 0.00158 0.00137 1.90073 A11 1.89914 -0.00119 0.00000 -0.00005 -0.00024 1.89889 A12 1.83967 -0.00003 0.00000 -0.00045 -0.00023 1.83944 A13 2.04017 0.00020 0.00000 -0.00015 -0.00032 2.03985 A14 1.89913 -0.00119 0.00000 -0.00015 -0.00034 1.89879 A15 1.89937 0.00112 0.00000 0.00174 0.00154 1.90090 A16 1.85913 0.00210 0.00000 0.02680 0.02683 1.88596 A17 1.91573 -0.00222 0.00000 -0.02697 -0.02694 1.88879 A18 1.83965 -0.00003 0.00000 -0.00057 -0.00035 1.83930 A19 1.92149 0.00000 0.00000 0.00006 0.00006 1.92156 A20 1.95690 0.00075 0.00000 -0.00058 -0.00058 1.95632 A21 1.95543 -0.00073 0.00000 0.00060 0.00060 1.95603 A22 1.87328 -0.00025 0.00000 0.00016 0.00016 1.87344 A23 1.87429 0.00023 0.00000 -0.00019 -0.00019 1.87410 A24 1.87857 -0.00001 0.00000 -0.00005 -0.00005 1.87851 D1 3.12510 0.00003 0.00000 0.00910 0.00909 3.13420 D2 -0.98486 -0.00019 0.00000 -0.01220 -0.01207 -0.99693 D3 0.99863 -0.00019 0.00000 -0.01171 -0.01183 0.98680 D4 -1.07387 0.00021 0.00000 0.00896 0.00895 -1.06492 D5 1.09935 -0.00001 0.00000 -0.01234 -0.01221 1.08714 D6 3.08284 -0.00001 0.00000 -0.01185 -0.01197 3.07087 D7 1.04058 0.00022 0.00000 0.00891 0.00890 1.04949 D8 -3.06938 -0.00001 0.00000 -0.01239 -0.01226 -3.08164 D9 -1.08590 -0.00000 0.00000 -0.01190 -0.01202 -1.09791 D10 -0.00000 -0.00271 0.00000 0.00000 0.00000 -0.00000 D11 2.10552 -0.00074 0.00000 0.03515 0.03513 2.14066 D12 -2.18154 -0.00081 0.00000 0.03532 0.03535 -2.14619 D13 -2.18154 -0.00081 0.00000 0.03560 0.03562 -2.14592 D14 -0.07601 0.00116 0.00000 0.07075 0.07075 -0.00526 D15 1.92011 0.00110 0.00000 0.07092 0.07097 1.99108 D16 2.10550 -0.00074 0.00000 0.03531 0.03529 2.14080 D17 -2.07215 0.00123 0.00000 0.07047 0.07043 -2.00173 D18 -0.07603 0.00116 0.00000 0.07064 0.07064 -0.00539 D19 3.12525 0.00003 0.00000 0.00971 0.00970 3.13495 D20 -1.07377 0.00021 0.00000 0.00958 0.00957 -1.06420 D21 1.04077 0.00022 0.00000 0.00952 0.00951 1.05027 D22 0.99872 -0.00019 0.00000 -0.01093 -0.01105 0.98767 D23 3.08288 -0.00001 0.00000 -0.01106 -0.01118 3.07170 D24 -1.08577 -0.00000 0.00000 -0.01112 -0.01124 -1.09701 D25 -0.98466 -0.00019 0.00000 -0.01129 -0.01116 -0.99582 D26 1.09951 -0.00001 0.00000 -0.01142 -0.01129 1.08822 D27 -3.06914 -0.00001 0.00000 -0.01148 -0.01135 -3.08049 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.056811 0.001800 NO RMS Displacement 0.017285 0.001200 NO Predicted change in Energy=-2.431609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567783 0.002443 1.060715 2 6 0 0.610054 0.001305 0.080171 3 6 0 2.041528 -0.001259 0.698427 4 6 0 2.135493 -0.002393 2.228174 5 1 0 3.182815 -0.010993 2.540045 6 1 0 1.671838 0.883051 2.668850 7 1 0 1.656882 -0.880093 2.668130 8 1 0 -1.512964 0.011815 0.512315 9 1 0 -0.570964 -0.883350 1.699854 10 1 0 -0.559240 0.879807 1.711227 11 1 0 2.585195 -0.873683 0.324704 12 1 0 2.591487 0.866132 0.322720 13 1 0 0.506605 -0.866351 -0.577563 14 1 0 0.509349 0.873570 -0.571935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532569 0.000000 3 C 2.634344 1.559283 0.000000 4 C 2.944603 2.634558 1.532631 0.000000 5 H 4.031822 3.559527 2.166608 1.092804 0.000000 6 H 2.894385 2.933618 2.191173 1.092328 1.760386 7 H 2.883017 2.927497 2.190898 1.092240 1.760742 8 H 1.092794 2.166578 3.559385 4.031825 5.114935 9 H 1.092308 2.191070 2.933608 2.894844 3.944336 10 H 1.092248 2.190743 2.926778 2.882203 3.934900 11 H 3.354188 2.174070 1.093785 2.141162 2.451351 12 H 3.357319 2.175508 1.093608 2.143134 2.456736 13 H 2.143144 1.093683 2.175436 3.357359 4.196811 14 H 2.141173 1.093723 2.174101 3.354440 4.196939 6 7 8 9 10 6 H 0.000000 7 H 1.763207 0.000000 8 H 3.943686 3.935856 0.000000 9 H 3.014844 2.429170 1.760379 0.000000 10 H 2.427912 2.987324 1.760793 1.763232 0.000000 11 H 3.068444 2.520605 4.196928 3.442741 3.858062 12 H 2.519994 3.069811 4.196704 3.867594 3.443141 13 H 3.867475 3.443523 2.457166 2.519537 3.069796 14 H 3.442986 3.858780 2.451116 3.068365 2.520863 11 12 13 14 11 H 0.000000 12 H 1.739828 0.000000 13 H 2.265983 2.856351 0.000000 14 H 2.857620 2.266222 1.739932 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0334318 5.2047621 3.9878711 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1670404900 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= 0.000003 0.004454 -0.000019 Rot= 1.000000 -0.000339 -0.000000 0.000783 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500002112 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003725 -0.000197028 -0.000079502 2 6 -0.000007442 0.000515958 0.000120144 3 6 -0.000076068 -0.000606445 0.000090853 4 6 0.000065344 0.000223670 -0.000059492 5 1 0.000006501 -0.000007876 -0.000006866 6 1 -0.000013373 -0.000018142 -0.000000973 7 1 0.000042549 -0.000019386 -0.000007604 8 1 -0.000007849 0.000007935 -0.000007750 9 1 0.000019604 0.000014762 0.000018836 10 1 -0.000033420 0.000009272 -0.000040628 11 1 0.000017557 0.000035029 -0.000055422 12 1 -0.000061123 0.000085272 0.000023374 13 1 0.000017115 -0.000035568 0.000074154 14 1 0.000026882 -0.000007454 -0.000069124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606445 RMS 0.000138115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244012 RMS 0.000066394 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 9.3113D-01 5.1999D-01 Trust test= 1.02D+00 RLast= 1.73D-01 DXMaxT set to 5.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00312 0.01128 0.03392 0.03853 Eigenvalues --- 0.04099 0.04468 0.04618 0.04651 0.04721 Eigenvalues --- 0.07338 0.07518 0.10410 0.11213 0.12122 Eigenvalues --- 0.12318 0.13640 0.14892 0.15650 0.15999 Eigenvalues --- 0.20863 0.24229 0.28144 0.28515 0.31796 Eigenvalues --- 0.32277 0.32966 0.33147 0.33363 0.33432 Eigenvalues --- 0.33639 0.33840 0.34072 0.34228 0.34961 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59278845D-06 EMin= 2.95861739D-03 Quartic linear search produced a step of 0.04822. Iteration 1 RMS(Cart)= 0.00318577 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89614 -0.00006 0.00002 -0.00028 -0.00027 2.89587 R2 2.06508 0.00001 -0.00000 0.00003 0.00003 2.06511 R3 2.06416 -0.00000 -0.00002 -0.00002 -0.00005 2.06412 R4 2.06405 -0.00002 0.00001 0.00004 0.00005 2.06410 R5 2.94662 -0.00002 0.00003 -0.00022 -0.00019 2.94643 R6 2.06676 -0.00002 0.00001 0.00003 0.00004 2.06681 R7 2.06684 0.00003 -0.00002 0.00003 0.00001 2.06684 R8 2.89625 -0.00007 0.00002 -0.00030 -0.00028 2.89597 R9 2.06695 -0.00000 -0.00002 -0.00008 -0.00010 2.06686 R10 2.06662 0.00003 0.00000 0.00018 0.00018 2.06680 R11 2.06510 0.00000 -0.00000 0.00001 0.00001 2.06511 R12 2.06420 -0.00001 -0.00002 -0.00005 -0.00007 2.06413 R13 2.06403 -0.00001 0.00001 0.00008 0.00009 2.06412 A1 1.92160 -0.00001 0.00000 -0.00007 -0.00007 1.92153 A2 1.95627 0.00000 -0.00003 -0.00009 -0.00011 1.95616 A3 1.95588 0.00001 0.00003 0.00020 0.00023 1.95610 A4 1.87347 0.00001 0.00001 0.00025 0.00026 1.87372 A5 1.87418 -0.00002 -0.00001 -0.00032 -0.00032 1.87386 A6 1.87857 0.00000 -0.00000 0.00002 0.00002 1.87859 A7 2.03965 0.00024 -0.00002 0.00080 0.00078 2.04042 A8 1.88880 -0.00011 -0.00130 -0.00004 -0.00134 1.88746 A9 1.88611 -0.00001 0.00130 -0.00000 0.00129 1.88740 A10 1.90073 -0.00012 0.00007 -0.00126 -0.00121 1.89953 A11 1.89889 -0.00006 -0.00001 0.00047 0.00045 1.89934 A12 1.83944 0.00004 -0.00001 -0.00004 -0.00004 1.83940 A13 2.03985 0.00024 -0.00002 0.00078 0.00076 2.04060 A14 1.89879 -0.00005 -0.00002 0.00060 0.00057 1.89936 A15 1.90090 -0.00013 0.00007 -0.00144 -0.00137 1.89953 A16 1.88596 -0.00001 0.00129 0.00003 0.00133 1.88728 A17 1.88879 -0.00011 -0.00130 -0.00011 -0.00141 1.88738 A18 1.83930 0.00005 -0.00002 0.00008 0.00008 1.83937 A19 1.92156 -0.00001 0.00000 -0.00008 -0.00008 1.92148 A20 1.95632 0.00001 -0.00003 -0.00002 -0.00005 1.95627 A21 1.95603 -0.00001 0.00003 0.00012 0.00015 1.95618 A22 1.87344 0.00001 0.00001 0.00022 0.00023 1.87367 A23 1.87410 -0.00001 -0.00001 -0.00029 -0.00030 1.87380 A24 1.87851 0.00001 -0.00000 0.00005 0.00005 1.87856 D1 3.13420 0.00006 0.00044 0.00518 0.00561 3.13981 D2 -0.99693 -0.00002 -0.00058 0.00404 0.00347 -0.99346 D3 0.98680 -0.00003 -0.00057 0.00398 0.00340 0.99020 D4 -1.06492 0.00007 0.00043 0.00539 0.00582 -1.05910 D5 1.08714 -0.00001 -0.00059 0.00425 0.00367 1.09081 D6 3.07087 -0.00002 -0.00058 0.00418 0.00360 3.07447 D7 1.04949 0.00009 0.00043 0.00549 0.00592 1.05541 D8 -3.08164 0.00000 -0.00059 0.00436 0.00377 -3.07787 D9 -1.09791 -0.00001 -0.00058 0.00429 0.00371 -1.09421 D10 -0.00000 -0.00014 0.00000 0.00000 0.00000 -0.00000 D11 2.14066 -0.00002 0.00169 0.00110 0.00280 2.14345 D12 -2.14619 -0.00006 0.00170 0.00076 0.00246 -2.14373 D13 -2.14592 -0.00007 0.00172 0.00050 0.00222 -2.14370 D14 -0.00526 0.00006 0.00341 0.00160 0.00502 -0.00024 D15 1.99108 0.00001 0.00342 0.00126 0.00468 1.99576 D16 2.14080 -0.00002 0.00170 0.00097 0.00267 2.14346 D17 -2.00173 0.00010 0.00340 0.00207 0.00546 -1.99627 D18 -0.00539 0.00006 0.00341 0.00172 0.00513 -0.00026 D19 3.13495 0.00006 0.00047 0.00434 0.00481 3.13976 D20 -1.06420 0.00008 0.00046 0.00455 0.00501 -1.05919 D21 1.05027 0.00009 0.00046 0.00468 0.00514 1.05542 D22 0.98767 -0.00003 -0.00053 0.00296 0.00242 0.99008 D23 3.07170 -0.00002 -0.00054 0.00316 0.00262 3.07432 D24 -1.09701 -0.00001 -0.00054 0.00330 0.00275 -1.09426 D25 -0.99582 -0.00003 -0.00054 0.00290 0.00237 -0.99345 D26 1.08822 -0.00002 -0.00054 0.00310 0.00257 1.09079 D27 -3.08049 -0.00000 -0.00055 0.00324 0.00270 -3.07779 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009182 0.001800 NO RMS Displacement 0.003186 0.001200 NO Predicted change in Energy=-1.819243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568580 0.004091 1.060220 2 6 0 0.609903 0.002178 0.080674 3 6 0 2.041285 -0.002156 0.698883 4 6 0 2.136403 -0.004095 2.228409 5 1 0 3.184015 -0.008992 2.539402 6 1 0 1.669582 0.879154 2.670054 7 1 0 1.661741 -0.884074 2.668208 8 1 0 -1.513333 0.008935 0.510996 9 1 0 -0.569778 -0.879156 1.702837 10 1 0 -0.563152 0.884073 1.707267 11 1 0 2.585488 -0.873197 0.322875 12 1 0 2.590148 0.866710 0.324701 13 1 0 0.506018 -0.866695 -0.575421 14 1 0 0.510557 0.873224 -0.573272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532428 0.000000 3 C 2.634767 1.559184 0.000000 4 C 2.946466 2.634958 1.532481 0.000000 5 H 4.033623 3.559708 2.166423 1.092809 0.000000 6 H 2.892519 2.932046 2.190978 1.092292 1.760506 7 H 2.889428 2.930382 2.190907 1.092287 1.760590 8 H 1.092808 2.166415 3.559597 4.033640 5.116623 9 H 1.092284 2.190847 2.931672 2.892295 3.943093 10 H 1.092276 2.190799 2.930074 2.889296 3.940974 11 H 3.355809 2.174368 1.093733 2.141979 2.453177 12 H 3.355989 2.174474 1.093705 2.142029 2.454472 13 H 2.142044 1.093706 2.174471 3.356143 4.196361 14 H 2.142015 1.093726 2.174350 3.355962 4.196954 6 7 8 9 10 6 H 0.000000 7 H 1.763246 0.000000 8 H 3.943318 3.941081 0.000000 9 H 3.006974 2.431386 1.760536 0.000000 10 H 2.431478 2.999983 1.760618 1.763247 0.000000 11 H 3.069017 2.520717 4.196889 3.443839 3.862444 12 H 2.519579 3.069073 4.196313 3.864251 3.443123 13 H 3.864580 3.443418 2.454548 2.519514 3.069035 14 H 3.444204 3.862708 2.453317 3.068979 2.520680 11 12 13 14 11 H 0.000000 12 H 1.739914 0.000000 13 H 2.265210 2.856311 0.000000 14 H 2.856292 2.265193 1.739926 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0408765 5.2003117 3.9860904 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1590031080 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000078 0.001267 0.000194 Rot= 1.000000 -0.000100 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500004176 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002967 -0.000008273 -0.000009671 2 6 -0.000003100 0.000044012 0.000018684 3 6 -0.000011042 -0.000047641 0.000014959 4 6 0.000010462 0.000006283 -0.000007556 5 1 0.000002475 0.000000274 -0.000004897 6 1 -0.000008565 -0.000001108 -0.000004826 7 1 0.000012990 -0.000002455 0.000001797 8 1 -0.000000607 -0.000000095 -0.000000883 9 1 0.000008588 0.000002408 0.000004215 10 1 -0.000008890 0.000003098 -0.000005898 11 1 -0.000003813 0.000000969 0.000001267 12 1 -0.000000143 0.000008873 -0.000007454 13 1 0.000002755 -0.000007571 -0.000003282 14 1 -0.000004077 0.000001225 0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047641 RMS 0.000012025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033159 RMS 0.000008757 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 101 out of 101 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= -2.06D-06 DEPred=-1.82D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 9.3113D-01 6.2560D-02 Trust test= 1.13D+00 RLast= 2.09D-02 DXMaxT set to 5.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00260 0.00312 0.01154 0.03392 0.03852 Eigenvalues --- 0.04097 0.04468 0.04605 0.04650 0.04720 Eigenvalues --- 0.07337 0.07518 0.10412 0.11181 0.12122 Eigenvalues --- 0.12319 0.13641 0.14904 0.15633 0.16003 Eigenvalues --- 0.20861 0.23918 0.27993 0.28515 0.31723 Eigenvalues --- 0.32290 0.32968 0.33146 0.33370 0.33428 Eigenvalues --- 0.33640 0.33839 0.34064 0.34222 0.34837 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.47198577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28035 -0.28035 Iteration 1 RMS(Cart)= 0.00093806 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89587 -0.00001 -0.00007 0.00002 -0.00005 2.89581 R2 2.06511 0.00000 0.00001 -0.00000 0.00001 2.06511 R3 2.06412 -0.00000 -0.00001 0.00001 -0.00001 2.06411 R4 2.06410 -0.00000 0.00001 -0.00001 0.00001 2.06411 R5 2.94643 -0.00000 -0.00005 0.00002 -0.00003 2.94640 R6 2.06681 0.00001 0.00001 0.00002 0.00003 2.06684 R7 2.06684 -0.00000 0.00000 -0.00000 -0.00000 2.06684 R8 2.89597 -0.00001 -0.00008 0.00003 -0.00005 2.89592 R9 2.06686 -0.00000 -0.00003 0.00002 -0.00001 2.06684 R10 2.06680 0.00001 0.00005 -0.00001 0.00004 2.06684 R11 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R12 2.06413 0.00000 -0.00002 0.00002 -0.00000 2.06413 R13 2.06412 -0.00000 0.00003 -0.00002 0.00001 2.06413 A1 1.92153 -0.00000 -0.00002 -0.00002 -0.00004 1.92150 A2 1.95616 -0.00001 -0.00003 0.00001 -0.00002 1.95614 A3 1.95610 0.00001 0.00006 -0.00002 0.00005 1.95615 A4 1.87372 0.00001 0.00007 -0.00001 0.00006 1.87379 A5 1.87386 -0.00000 -0.00009 0.00002 -0.00007 1.87379 A6 1.87859 0.00000 0.00001 0.00001 0.00002 1.87860 A7 2.04042 0.00003 0.00022 -0.00011 0.00011 2.04053 A8 1.88746 -0.00001 -0.00038 0.00030 -0.00007 1.88739 A9 1.88740 -0.00001 0.00036 -0.00032 0.00004 1.88744 A10 1.89953 -0.00002 -0.00034 0.00020 -0.00014 1.89939 A11 1.89934 -0.00000 0.00013 -0.00007 0.00006 1.89940 A12 1.83940 0.00001 -0.00001 0.00001 -0.00000 1.83939 A13 2.04060 0.00003 0.00021 -0.00010 0.00011 2.04072 A14 1.89936 -0.00000 0.00016 -0.00013 0.00003 1.89940 A15 1.89953 -0.00002 -0.00038 0.00024 -0.00014 1.89939 A16 1.88728 -0.00001 0.00037 -0.00030 0.00007 1.88735 A17 1.88738 -0.00001 -0.00039 0.00031 -0.00008 1.88730 A18 1.83937 0.00001 0.00002 -0.00002 -0.00000 1.83937 A19 1.92148 -0.00000 -0.00002 -0.00002 -0.00004 1.92144 A20 1.95627 -0.00001 -0.00001 -0.00003 -0.00004 1.95623 A21 1.95618 0.00001 0.00004 0.00001 0.00005 1.95623 A22 1.87367 0.00001 0.00006 0.00001 0.00007 1.87374 A23 1.87380 -0.00000 -0.00008 0.00003 -0.00005 1.87375 A24 1.87856 0.00000 0.00001 -0.00000 0.00001 1.87857 D1 3.13981 0.00001 0.00157 0.00007 0.00165 3.14146 D2 -0.99346 0.00000 0.00097 0.00051 0.00148 -0.99198 D3 0.99020 -0.00000 0.00095 0.00051 0.00146 0.99166 D4 -1.05910 0.00001 0.00163 0.00005 0.00168 -1.05742 D5 1.09081 0.00000 0.00103 0.00049 0.00152 1.09233 D6 3.07447 -0.00000 0.00101 0.00049 0.00150 3.07597 D7 1.05541 0.00001 0.00166 0.00006 0.00172 1.05713 D8 -3.07787 0.00000 0.00106 0.00050 0.00156 -3.07631 D9 -1.09421 0.00000 0.00104 0.00050 0.00154 -1.09267 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D11 2.14345 0.00000 0.00078 -0.00058 0.00020 2.14366 D12 -2.14373 -0.00000 0.00069 -0.00055 0.00014 -2.14358 D13 -2.14370 -0.00000 0.00062 -0.00049 0.00013 -2.14357 D14 -0.00024 0.00000 0.00141 -0.00107 0.00033 0.00009 D15 1.99576 -0.00000 0.00131 -0.00104 0.00027 1.99604 D16 2.14346 -0.00000 0.00075 -0.00057 0.00018 2.14364 D17 -1.99627 0.00001 0.00153 -0.00115 0.00038 -1.99589 D18 -0.00026 0.00000 0.00144 -0.00112 0.00032 0.00006 D19 3.13976 0.00001 0.00135 0.00037 0.00172 3.14148 D20 -1.05919 0.00001 0.00140 0.00036 0.00176 -1.05743 D21 1.05542 0.00001 0.00144 0.00034 0.00178 1.05720 D22 0.99008 -0.00000 0.00068 0.00086 0.00154 0.99162 D23 3.07432 0.00000 0.00073 0.00084 0.00158 3.07590 D24 -1.09426 0.00000 0.00077 0.00083 0.00160 -1.09266 D25 -0.99345 0.00000 0.00066 0.00088 0.00155 -0.99190 D26 1.09079 0.00000 0.00072 0.00087 0.00159 1.09237 D27 -3.07779 0.00000 0.00076 0.00085 0.00161 -3.07618 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-7.359600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568685 0.004524 1.060152 2 6 0 0.609882 0.002399 0.080752 3 6 0 2.041245 -0.002391 0.698958 4 6 0 2.136530 -0.004527 2.228447 5 1 0 3.184194 -0.007977 2.539286 6 1 0 1.668435 0.877944 2.670296 7 1 0 1.663255 -0.885303 2.668155 8 1 0 -1.513365 0.007994 0.510787 9 1 0 -0.569220 -0.877968 1.703802 10 1 0 -0.564099 0.885283 1.706154 11 1 0 2.585309 -0.873410 0.322715 12 1 0 2.590183 0.866505 0.324898 13 1 0 0.505854 -0.866500 -0.575314 14 1 0 0.510776 0.873428 -0.573252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532399 0.000000 3 C 2.634813 1.559167 0.000000 4 C 2.946724 2.635013 1.532455 0.000000 5 H 4.033868 3.559715 2.166372 1.092809 0.000000 6 H 2.891389 2.931356 2.190925 1.092291 1.760552 7 H 2.891198 2.931257 2.190924 1.092291 1.760557 8 H 1.092810 2.166366 3.559602 4.033888 5.116847 9 H 1.092281 2.190803 2.931019 2.891234 3.942464 10 H 1.092280 2.190809 2.930908 2.891012 3.942298 11 H 3.355929 2.174373 1.093727 2.142002 2.453736 12 H 3.355899 2.174369 1.093725 2.141961 2.453789 13 H 2.141977 1.093723 2.174368 3.356066 4.196581 14 H 2.142018 1.093725 2.174376 3.356099 4.196657 6 7 8 9 10 6 H 0.000000 7 H 1.763256 0.000000 8 H 3.942606 3.942478 0.000000 9 H 3.004069 2.431866 1.760576 0.000000 10 H 2.431837 3.003586 1.760580 1.763259 0.000000 11 H 3.069044 2.520201 4.196591 3.443613 3.863375 12 H 2.520048 3.069020 4.196511 3.863469 3.443503 13 H 3.863763 3.443839 2.453896 2.519978 3.068980 14 H 3.443951 3.863686 2.453827 3.068999 2.520156 11 12 13 14 11 H 0.000000 12 H 1.739923 0.000000 13 H 2.265091 2.856241 0.000000 14 H 2.856201 2.265095 1.739936 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0420324 5.1996915 3.9858573 Standard basis: 6-311+G(2d,p) (5D, 7F) 168 basis functions, 248 primitive gaussians, 176 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1580635180 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 off. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T EigKep= 1.57D-05 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Initial guess from the checkpoint file: "/scratch/webmo-1704971/236387/Gau-2726740.chk" B after Tr= -0.000009 0.000326 0.000033 Rot= 1.000000 -0.000025 0.000000 0.000059 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=103543839. 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) = -158.500004254 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001501 0.000001760 -0.000000129 2 6 -0.000002226 -0.000003191 -0.000000702 3 6 0.000001168 0.000003867 -0.000001814 4 6 0.000002502 -0.000002565 -0.000000792 5 1 0.000001366 0.000000043 -0.000001774 6 1 0.000000879 -0.000000440 -0.000001023 7 1 0.000001937 -0.000000146 -0.000000390 8 1 -0.000000627 -0.000000114 0.000002132 9 1 0.000001241 0.000000524 0.000001360 10 1 0.000000144 0.000000486 0.000001072 11 1 -0.000001425 -0.000000010 0.000001659 12 1 -0.000000182 -0.000000390 -0.000002511 13 1 -0.000000920 0.000000124 -0.000000545 14 1 -0.000002355 0.000000052 0.000003456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003867 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003806 RMS 0.000001133 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.76D-08 DEPred=-7.36D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.86D-03 DXMaxT set to 5.54D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00244 0.00312 0.01141 0.03393 0.03852 Eigenvalues --- 0.04099 0.04468 0.04604 0.04650 0.04721 Eigenvalues --- 0.07342 0.07525 0.10413 0.11218 0.12122 Eigenvalues --- 0.12321 0.13641 0.14890 0.15557 0.16001 Eigenvalues --- 0.20861 0.23964 0.27919 0.28515 0.31619 Eigenvalues --- 0.32269 0.32968 0.33147 0.33373 0.33426 Eigenvalues --- 0.33639 0.33835 0.34060 0.34214 0.34772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.07882466D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12553 -0.14669 0.02116 Iteration 1 RMS(Cart)= 0.00006347 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89581 -0.00000 -0.00000 0.00000 -0.00000 2.89581 R2 2.06511 0.00000 0.00000 -0.00000 -0.00000 2.06511 R3 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R4 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R5 2.94640 0.00000 -0.00000 0.00001 0.00001 2.94641 R6 2.06684 0.00000 0.00000 -0.00000 -0.00000 2.06684 R7 2.06684 -0.00000 -0.00000 -0.00000 -0.00000 2.06684 R8 2.89592 0.00000 -0.00000 0.00000 0.00000 2.89592 R9 2.06684 -0.00000 0.00000 -0.00000 -0.00000 2.06684 R10 2.06684 0.00000 0.00000 -0.00000 -0.00000 2.06684 R11 2.06511 0.00000 -0.00000 0.00000 0.00000 2.06511 R12 2.06413 -0.00000 0.00000 -0.00000 -0.00000 2.06413 R13 2.06413 -0.00000 -0.00000 0.00000 0.00000 2.06413 A1 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A2 1.95614 -0.00000 -0.00000 0.00000 0.00000 1.95614 A3 1.95615 0.00000 0.00000 -0.00001 -0.00001 1.95614 A4 1.87379 0.00000 0.00000 0.00000 0.00000 1.87379 A5 1.87379 -0.00000 -0.00000 0.00000 -0.00000 1.87379 A6 1.87860 0.00000 0.00000 -0.00000 -0.00000 1.87860 A7 2.04053 0.00000 -0.00000 0.00002 0.00001 2.04054 A8 1.88739 0.00000 0.00002 0.00000 0.00002 1.88741 A9 1.88744 -0.00000 -0.00002 -0.00001 -0.00003 1.88741 A10 1.89939 -0.00000 0.00001 -0.00001 0.00000 1.89939 A11 1.89940 -0.00000 -0.00000 -0.00001 -0.00001 1.89939 A12 1.83939 0.00000 0.00000 0.00001 0.00001 1.83940 A13 2.04072 0.00000 -0.00000 0.00001 0.00001 2.04073 A14 1.89940 0.00000 -0.00001 0.00001 -0.00000 1.89939 A15 1.89939 -0.00000 0.00001 -0.00001 0.00000 1.89939 A16 1.88735 -0.00000 -0.00002 -0.00002 -0.00004 1.88731 A17 1.88730 0.00000 0.00002 0.00000 0.00002 1.88732 A18 1.83937 0.00000 -0.00000 0.00001 0.00000 1.83937 A19 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A20 1.95623 -0.00000 -0.00000 0.00001 0.00000 1.95623 A21 1.95623 0.00000 0.00000 -0.00001 -0.00000 1.95622 A22 1.87374 0.00000 0.00000 -0.00000 0.00000 1.87374 A23 1.87375 -0.00000 -0.00000 -0.00000 -0.00000 1.87375 A24 1.87857 0.00000 0.00000 -0.00000 -0.00000 1.87857 D1 3.14146 -0.00000 0.00009 0.00002 0.00011 3.14157 D2 -0.99198 0.00000 0.00011 0.00002 0.00013 -0.99185 D3 0.99166 0.00000 0.00011 0.00002 0.00014 0.99180 D4 -1.05742 0.00000 0.00009 0.00003 0.00011 -1.05730 D5 1.09233 0.00000 0.00011 0.00003 0.00014 1.09247 D6 3.07597 0.00000 0.00011 0.00003 0.00014 3.07611 D7 1.05713 0.00000 0.00009 0.00002 0.00011 1.05724 D8 -3.07631 0.00000 0.00012 0.00002 0.00014 -3.07617 D9 -1.09267 0.00000 0.00011 0.00003 0.00014 -1.09253 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D11 2.14366 0.00000 -0.00003 -0.00001 -0.00004 2.14361 D12 -2.14358 0.00000 -0.00003 -0.00000 -0.00004 -2.14362 D13 -2.14357 0.00000 -0.00003 -0.00001 -0.00004 -2.14360 D14 0.00009 -0.00000 -0.00006 -0.00001 -0.00008 0.00001 D15 1.99604 -0.00000 -0.00006 -0.00001 -0.00007 1.99596 D16 2.14364 0.00000 -0.00003 -0.00001 -0.00004 2.14360 D17 -1.99589 -0.00000 -0.00007 -0.00002 -0.00008 -1.99597 D18 0.00006 -0.00000 -0.00007 -0.00001 -0.00008 -0.00002 D19 3.14148 0.00000 0.00011 -0.00002 0.00009 3.14157 D20 -1.05743 0.00000 0.00011 -0.00002 0.00010 -1.05734 D21 1.05720 0.00000 0.00011 -0.00002 0.00010 1.05729 D22 0.99162 0.00000 0.00014 -0.00003 0.00011 0.99174 D23 3.07590 0.00000 0.00014 -0.00002 0.00012 3.07602 D24 -1.09266 0.00000 0.00014 -0.00002 0.00012 -1.09254 D25 -0.99190 0.00000 0.00014 -0.00003 0.00012 -0.99178 D26 1.09237 0.00000 0.00014 -0.00002 0.00012 1.09250 D27 -3.07618 0.00000 0.00014 -0.00002 0.00012 -3.07606 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-6.276981D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5592 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0937 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0937 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5325 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0937 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0938 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.0785 -DE/DX = 0.0 ! ! A3 A(2,1,10) 112.079 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.36 -DE/DX = 0.0 ! ! A5 A(8,1,10) 107.3605 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.636 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9137 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.1393 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.1424 -DE/DX = 0.0 ! ! A10 A(3,2,13) 108.8271 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.8276 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.3895 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9245 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.8273 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.827 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.1373 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.1342 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.3882 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0905 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0837 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0837 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3574 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3578 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6342 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9924 -DE/DX = 0.0 ! ! D2 D(8,1,2,13) -56.8363 -DE/DX = 0.0 ! ! D3 D(8,1,2,14) 56.8179 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.5854 -DE/DX = 0.0 ! ! D5 D(9,1,2,13) 62.5859 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 176.2401 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.5692 -DE/DX = 0.0 ! ! D8 D(10,1,2,13) -176.2594 -DE/DX = 0.0 ! ! D9 D(10,1,2,14) -62.6053 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 122.8224 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -122.8183 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -122.8173 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) 0.0052 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 114.3645 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 122.8216 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) -114.3559 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 0.0034 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9935 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.5865 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.5729 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 56.8158 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 176.2358 -DE/DX = 0.0 ! ! D24 D(11,3,4,7) -62.6048 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -56.8317 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) 62.5883 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -176.2523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -158.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.500004 -0.500075 -0.500282 -0.500615 -0.501057 R1 1.532425 1.532427 1.532397 1.532170 1.531935 R2 1.092799 1.092807 1.092791 1.092786 1.092789 R3 1.092287 1.092066 1.091902 1.091749 1.091635 R4 1.092287 1.092543 1.092789 1.093067 1.093323 R5 1.559656 1.558941 1.558188 1.557158 1.555623 R6 1.093662 1.093970 1.094200 1.094571 1.094846 R7 1.093662 1.093530 1.093428 1.093320 1.093330 R8 1.532373 1.532370 1.532341 1.532116 1.531884 R9 1.093661 1.093529 1.093429 1.093320 1.093329 R10 1.093661 1.093967 1.094198 1.094570 1.094846 R11 1.092801 1.092808 1.092792 1.092786 1.092790 R12 1.092278 1.092054 1.091891 1.091736 1.091621 R13 1.092278 1.092533 1.092779 1.093058 1.093316 A1 110.088507 110.095565 110.108061 110.134227 110.169262 A2 112.080194 112.041324 111.988610 111.940344 111.882975 A3 112.080194 112.118329 112.149101 112.162658 112.165819 A4 107.356980 107.386962 107.419893 107.448509 107.473086 A5 107.356980 107.330652 107.309387 107.294206 107.288091 A6 107.644809 107.634737 107.633639 107.630116 107.633057 A7 116.930697 116.911262 116.873972 116.796646 116.695388 A8 108.164285 107.907124 107.710901 107.558005 107.446560 A9 108.164285 108.383782 108.628312 108.872826 109.098128 A10 108.798719 108.772485 108.714138 108.670930 108.633490 A11 108.798719 108.872798 108.909249 108.930395 108.939353 A12 105.380859 105.391895 105.405599 105.418978 105.443688 A13 116.920939 116.901025 116.864691 116.789107 116.689788 A14 108.798769 108.872343 108.908984 108.930111 108.938571 A15 108.798769 108.772655 108.713372 108.669408 108.631825 A16 108.168985 108.389744 108.635061 108.879030 109.102159 A17 108.168985 107.911612 107.714764 107.561398 107.450454 A18 105.382190 105.393071 105.406233 105.419461 105.444412 A19 110.091188 110.098719 110.111014 110.136267 110.170611 A20 112.075832 112.035424 111.981439 111.933401 111.876969 A21 112.075832 112.114196 112.145945 112.159487 112.163092 A22 107.359545 107.390048 107.423494 107.452648 107.476681 A23 107.359545 107.333096 107.311462 107.296010 107.289739 A24 107.646252 107.636681 107.635961 107.632899 107.635775 D1 180.000000 -179.759168 -179.629886 -179.590808 -179.715139 D2 -56.833799 -56.852099 -56.985580 -57.180428 -57.512758 D3 56.833799 56.808752 56.713558 56.577652 56.328623 D4 -60.584059 -60.325951 -60.181023 -60.119707 -60.226890 D5 62.582142 62.581118 62.463283 62.290673 61.975492 D6 176.249741 176.241969 176.162421 176.048754 175.816872 D7 60.584059 60.828557 60.956230 60.987990 60.845672 D8 -176.249741 -176.264374 -176.399463 -176.601630 -176.951947 D9 -62.582142 -62.603523 -62.700326 -62.843549 -63.110566 D10 0.000000 3.599920 7.199862 10.799819 14.400116 D11 122.838893 126.781171 130.714583 134.604400 138.438064 D12 -122.838893 -118.858738 -114.921832 -111.028544 -107.180869 D13 -122.839705 -118.860033 -114.923975 -111.030628 -107.180994 D14 -0.000812 4.321218 8.590746 12.773953 16.856955 D15 114.321402 118.681310 122.954331 127.141009 131.238022 D16 122.839705 126.781116 130.712643 134.601932 138.437502 D17 -114.321402 -110.037633 -105.772636 -101.593487 -97.524550 D18 0.000812 4.322458 8.590949 12.773568 16.856517 D19 180.000000 -179.750017 -179.610311 -179.568247 -179.702114 D20 -60.581857 -60.314624 -60.159587 -60.095076 -60.212337 D21 60.581857 60.835189 60.973253 61.008965 60.857486 D22 56.836936 56.821086 56.734758 56.601058 56.343556 D23 176.255079 176.256479 176.185482 176.074229 175.833332 D24 -62.581208 -62.593708 -62.681678 -62.821730 -63.096844 D25 -56.836936 -56.846373 -56.970437 -57.162405 -57.502689 D26 62.581208 62.589020 62.480287 62.310766 61.987088 D27 -176.255079 -176.261167 -176.386873 -176.585194 -176.943089 6 7 8 9 10 Eigenvalues -- -0.501588 -0.502186 -0.502829 -0.503495 -0.504162 R1 1.531954 1.531476 1.531470 1.531042 1.531018 R2 1.092745 1.092767 1.092713 1.092720 1.092699 R3 1.091538 1.091491 1.091412 1.091433 1.091410 R4 1.093553 1.093781 1.093991 1.094185 1.094291 R5 1.553593 1.551877 1.549479 1.547501 1.545322 R6 1.095186 1.095462 1.095767 1.096055 1.096212 R7 1.093324 1.093473 1.093545 1.093609 1.093831 R8 1.531899 1.531426 1.531415 1.531017 1.530958 R9 1.093321 1.093468 1.093540 1.093586 1.093830 R10 1.095188 1.095467 1.095772 1.096072 1.096211 R11 1.092748 1.092772 1.092719 1.092732 1.092704 R12 1.091525 1.091482 1.091402 1.091409 1.091404 R13 1.093550 1.093780 1.093994 1.094198 1.094289 A1 110.198881 110.262840 110.303589 110.378827 110.436564 A2 111.842174 111.809473 111.772476 111.770369 111.750116 A3 112.139918 112.122350 112.063153 111.997499 111.924530 A4 107.497649 107.494723 107.517570 107.501641 107.506138 A5 107.305148 107.300236 107.327228 107.342015 107.372940 A6 107.632192 107.626408 107.636946 107.631192 107.634778 A7 116.572187 116.432628 116.283535 116.103895 115.937149 A8 107.368204 107.369999 107.383490 107.467984 107.577543 A9 109.273019 109.460006 109.572076 109.673812 109.716761 A10 108.615334 108.592673 108.600243 108.604758 108.624374 A11 108.955356 108.913881 108.898181 108.864032 108.823083 A12 105.485343 105.514592 105.564149 105.607999 105.665580 A13 116.568746 116.431890 116.285015 116.108542 115.937735 A14 108.952787 108.910031 108.891059 108.849748 108.818117 A15 108.614357 108.592110 108.601051 108.606521 108.623428 A16 109.274681 109.458266 109.568336 109.664460 109.716950 A17 107.373352 107.376711 107.392557 107.484988 107.582421 A18 105.485995 105.515067 105.563810 105.608502 105.665958 A19 110.199772 110.263333 110.304015 110.382930 110.438259 A20 111.838200 111.807083 111.771842 111.764295 111.749548 A21 112.137654 112.121371 112.063565 112.003312 111.923838 A22 107.499928 107.495335 107.516460 107.498745 107.504776 A23 107.306323 107.301235 107.327693 107.341510 107.373373 A24 107.634487 107.627883 107.637365 107.630513 107.635249 D1 179.944267 179.518251 179.033550 178.416835 177.843283 D2 -58.023375 -58.572520 -59.137710 -59.804334 -60.380383 D3 55.912950 55.492298 55.048613 54.529909 54.102317 D4 -60.543263 -60.951442 -61.404225 -61.991992 -62.534425 D5 61.489096 60.957787 60.424516 59.786838 59.241909 D6 175.425421 175.022605 174.610838 174.121081 173.724609 D7 60.480456 60.028910 59.521351 58.878206 58.274565 D8 -177.487185 -178.061860 -178.649909 -179.342964 -179.949101 D9 -63.550860 -63.997042 -64.463586 -65.008720 -65.466401 D10 17.999883 21.600180 25.199974 28.800094 32.400011 D11 142.191213 145.900012 149.521610 153.084338 156.601279 D12 -103.380400 -99.671528 -95.997633 -92.400976 -88.823921 D13 -103.376791 -99.663653 -95.984075 -92.374122 -88.817867 D14 20.814540 24.636179 28.337562 31.910121 35.383400 D15 135.242926 139.064639 142.818319 146.424807 149.958201 D16 142.193723 145.906129 149.531453 153.105207 156.604663 D17 -93.614946 -89.794039 -86.146911 -82.610549 -79.194070 D18 20.813440 24.634421 28.333846 31.904137 35.380731 D19 179.944648 179.500090 179.002558 178.374298 177.811245 D20 -60.542000 -60.970059 -61.436742 -62.039400 -62.567415 D21 60.480230 60.009797 59.489214 58.829722 58.241293 D22 55.918024 55.481362 55.029237 54.510861 54.076358 D23 175.431376 175.011214 174.589937 174.097163 173.697699 D24 -63.546394 -64.008931 -64.484107 -65.033715 -65.493594 D25 -58.022576 -58.586678 -59.159616 -59.828323 -60.409507 D26 61.490776 60.943174 60.401084 59.757979 59.211833 D27 -177.486993 -178.076971 -178.672960 -179.372899 -179.979459 11 12 13 14 15 Eigenvalues -- -0.504810 -0.505421 -0.505978 -0.506467 -0.506879 R1 1.530901 1.530794 1.530739 1.530643 1.530619 R2 1.092677 1.092656 1.092640 1.092632 1.092625 R3 1.091427 1.091459 1.091495 1.091577 1.091669 R4 1.094422 1.094506 1.094565 1.094568 1.094542 R5 1.543239 1.541352 1.539580 1.538113 1.536857 R6 1.096412 1.096536 1.096617 1.096672 1.096674 R7 1.093967 1.094123 1.094298 1.094459 1.094609 R8 1.530825 1.530730 1.530656 1.530617 1.530617 R9 1.093974 1.094129 1.094312 1.094462 1.094612 R10 1.096407 1.096534 1.096612 1.096673 1.096677 R11 1.092678 1.092656 1.092633 1.092631 1.092623 R12 1.091421 1.091448 1.091486 1.091565 1.091659 R13 1.094417 1.094503 1.094560 1.094566 1.094543 A1 110.513753 110.588973 110.658648 110.730442 110.801003 A2 111.754478 111.765986 111.781382 111.809930 111.840852 A3 111.837805 111.739229 111.640282 111.533466 111.425840 A4 107.492688 107.478176 107.463614 107.443538 107.423142 A5 107.395040 107.421081 107.446558 107.475435 107.502492 A6 107.632689 107.634733 107.639403 107.638270 107.638824 A7 115.748475 115.556877 115.381868 115.202729 115.035212 A8 107.733805 107.915923 108.133780 108.347168 108.571599 A9 109.735086 109.720527 109.668056 109.589535 109.484432 A10 108.649200 108.686051 108.723118 108.770794 108.823462 A11 108.780848 108.737798 108.680866 108.646682 108.614907 A12 105.720789 105.774663 105.825840 105.877506 105.923193 A13 115.747457 115.554576 115.375331 115.199530 115.033511 A14 108.779855 108.738137 108.687562 108.647885 108.616160 A15 108.647916 108.684786 108.721879 108.769574 108.823326 A16 109.738882 109.724095 109.673421 109.594435 109.487399 A17 107.733558 107.916420 108.130385 108.346023 108.569706 A18 105.720546 105.773874 105.825257 105.877115 105.922770 A19 110.512979 110.588217 110.655863 110.731110 110.800597 A20 111.753810 111.762418 111.776335 111.801916 111.834994 A21 111.836420 111.738442 111.637603 111.533033 111.427088 A22 107.493154 107.480438 107.468661 107.448166 107.426511 A23 107.396222 107.422391 107.448639 107.475886 107.502889 A24 107.634054 107.636626 107.643490 107.641514 107.640425 D1 177.258072 176.733231 176.304235 175.961889 175.768751 D2 -60.940743 -61.408037 -61.741466 -61.981480 -62.050132 D3 53.700859 53.388561 53.207048 53.103523 53.156046 D4 -63.081897 -63.566842 -63.957043 -64.257260 -64.407736 D5 58.719288 58.291889 57.997256 57.799371 57.773380 D6 173.360890 173.088487 172.945769 172.884374 172.979558 D7 57.666458 57.123035 56.680313 56.323889 56.120509 D8 179.467643 178.981767 178.634612 178.380520 178.301625 D9 -65.890755 -66.221635 -66.416875 -66.534477 -66.492196 D10 35.999988 39.599902 43.199864 46.799809 50.399756 D11 160.058597 163.463789 166.826201 170.164470 173.481209 D12 -85.309371 -81.843736 -78.427776 -75.024061 -71.641794 D13 -85.311383 -81.845642 -78.437667 -75.028701 -71.645547 D14 38.747226 42.018245 45.188671 48.335961 51.435905 D15 153.379258 156.710719 159.934693 163.147430 166.312903 D16 160.055096 163.460461 166.818509 170.159361 173.477550 D17 -75.886295 -72.675652 -69.555153 -66.475977 -63.440998 D18 38.745737 42.016823 45.190869 48.335492 51.436000 D19 177.234964 176.725010 176.319439 175.996207 175.798294 D20 -63.105377 -63.575070 -63.940682 -64.221960 -64.378112 D21 57.643290 57.114188 56.696525 56.357477 56.148999 D22 53.676745 53.378715 53.213874 53.134705 53.182845 D23 173.336405 173.078635 172.953753 172.916538 173.006439 D24 -65.914929 -66.232108 -66.409040 -66.504025 -66.466450 D25 -60.966397 -61.419081 -61.734922 -61.951816 -62.023387 D26 58.693263 58.280839 58.004957 57.830017 57.800207 D27 179.441929 178.970096 178.642164 178.409454 178.327318 16 17 18 19 20 Eigenvalues -- -0.507207 -0.507446 -0.507597 -0.507661 -0.507643 R1 1.530615 1.530595 1.530748 1.530713 1.530858 R2 1.092623 1.092640 1.092623 1.092651 1.092679 R3 1.091785 1.091955 1.092032 1.092249 1.092433 R4 1.094471 1.094373 1.094272 1.094138 1.093967 R5 1.535992 1.535264 1.534888 1.534716 1.534848 R6 1.096633 1.096564 1.096468 1.096382 1.096221 R7 1.094720 1.094838 1.094898 1.094977 1.094997 R8 1.530635 1.530632 1.530762 1.530732 1.530829 R9 1.094719 1.094826 1.094901 1.094973 1.094989 R10 1.096637 1.096572 1.096472 1.096389 1.096230 R11 1.092622 1.092638 1.092617 1.092643 1.092668 R12 1.091777 1.091943 1.092033 1.092242 1.092426 R13 1.094474 1.094381 1.094274 1.094147 1.093986 A1 110.868824 110.930532 110.991558 111.048140 111.119291 A2 111.873854 111.914827 111.933169 111.963067 111.962240 A3 111.323608 111.232994 111.126370 111.053576 110.972665 A4 107.401669 107.373749 107.371439 107.356066 107.346548 A5 107.529896 107.554724 107.573213 107.594676 107.612872 A6 107.635011 107.625742 107.638995 107.618747 107.621752 A7 114.879101 114.750223 114.596524 114.484148 114.330213 A8 108.770367 108.978537 109.195618 109.369664 109.547658 A9 109.365798 109.223579 109.080867 108.930691 108.791990 A10 108.882004 108.938413 108.999545 109.056942 109.113158 A11 108.608195 108.594257 108.607402 108.627231 108.685486 A12 105.963194 105.995825 106.012393 106.031943 106.042130 A13 114.877684 114.747844 114.595270 114.482415 114.325292 A14 108.609882 108.594991 108.615517 108.632196 108.696138 A15 108.883305 108.941094 108.999653 109.057885 109.114849 A16 109.366072 109.220453 109.080916 108.925790 108.783194 A17 108.769377 108.980388 109.188897 109.369430 109.546989 A18 105.962376 105.996279 106.012251 106.033151 106.044794 A19 110.869903 110.935100 110.991189 111.049690 111.114263 A20 111.870183 111.908705 111.933886 111.959139 111.959804 A21 111.325140 111.237138 111.128742 111.057569 110.979836 A22 107.403016 107.372990 107.370171 107.353863 107.344735 A23 107.529668 107.553942 107.572804 107.595655 107.614368 A24 107.635038 107.624560 107.637770 107.618284 107.622392 D1 175.843406 176.105658 176.473915 177.104122 177.931501 D2 -61.855676 -61.450721 -60.944566 -60.185486 -59.257641 D3 53.443227 53.924006 54.490842 55.285808 56.246275 D4 -64.292067 -63.995618 -63.576145 -62.906432 -62.042762 D5 58.008851 58.448003 59.005374 59.803960 60.768097 D6 173.307754 173.822730 174.440782 175.275253 176.272012 D7 56.182922 56.432720 56.807692 57.421547 58.232531 D8 178.483840 178.876341 179.389211 -179.868062 -178.956610 D9 -66.217257 -65.748932 -65.175380 -64.396768 -63.452695 D10 53.999871 57.599843 61.199851 64.799863 68.399814 D11 176.808255 -179.883335 -176.554282 -173.219870 -169.863279 D12 -68.239487 -64.868252 -61.478108 -58.078863 -54.643330 D13 -68.240773 -64.865452 -61.487678 -58.079670 -54.646392 D14 54.567612 57.651371 60.758189 63.900597 67.090515 D15 169.519870 172.666454 175.834362 179.041605 -177.689536 D16 176.807592 -179.878180 -176.559600 -173.216061 -169.856493 D17 -60.384024 -57.361357 -54.313732 -51.235794 -48.119587 D18 54.568235 57.653726 60.762441 63.905213 67.100362 D19 175.864683 176.142720 176.490020 177.137702 177.902981 D20 -64.270805 -63.960514 -63.561421 -62.877251 -62.078709 D21 56.202754 56.464987 56.822988 57.450222 58.200698 D22 53.463088 53.964167 54.497228 55.317814 56.213871 D23 173.327600 173.860932 174.445786 175.302861 176.232180 D24 -66.198841 -65.713566 -65.169804 -64.369666 -63.488413 D25 -61.834445 -61.410411 -60.934351 -60.152083 -59.287972 D26 58.030067 58.486354 59.014208 59.832964 60.730338 D27 178.503626 178.911856 179.398617 -179.839563 -178.990255 21 22 23 24 25 Eigenvalues -- -0.507546 -0.507376 -0.507139 -0.506841 -0.506492 R1 1.530895 1.530936 1.531012 1.531020 1.531050 R2 1.092683 1.092707 1.092727 1.092757 1.092794 R3 1.092651 1.092893 1.093134 1.093394 1.093609 R4 1.093847 1.093715 1.093569 1.093491 1.093377 R5 1.535242 1.535801 1.536653 1.537611 1.538841 R6 1.096074 1.095915 1.095725 1.095529 1.095364 R7 1.094988 1.094970 1.094904 1.094843 1.094749 R8 1.530901 1.530961 1.531026 1.531023 1.531055 R9 1.094984 1.094967 1.094903 1.094840 1.094749 R10 1.096074 1.095912 1.095724 1.095535 1.095354 R11 1.092678 1.092707 1.092725 1.092756 1.092792 R12 1.092652 1.092899 1.093148 1.093401 1.093613 R13 1.093849 1.093711 1.093567 1.093494 1.093371 A1 111.180482 111.249948 111.320423 111.389292 111.438708 A2 111.949577 111.919895 111.865579 111.808841 111.741098 A3 110.911675 110.859004 110.815326 110.789846 110.773498 A4 107.355061 107.365970 107.381360 107.404788 107.424755 A5 107.632480 107.653478 107.675636 107.691896 107.712269 A6 107.607254 107.589384 107.581386 107.555940 107.552553 A7 114.195101 114.044193 113.899523 113.770088 113.669878 A8 109.686617 109.810067 109.906645 109.970737 109.999193 A9 108.663021 108.548495 108.459302 108.379883 108.331533 A10 109.169081 109.223210 109.276735 109.329972 109.372656 A11 108.762712 108.860019 108.966116 109.078561 109.187061 A12 106.042040 106.041742 106.027334 106.013676 105.987480 A13 114.194879 114.046442 113.901543 113.773477 113.667322 A14 108.766859 108.859080 108.967152 109.080501 109.184947 A15 109.168071 109.220941 109.272998 109.324229 109.371963 A16 108.659805 108.549110 108.457394 108.381868 108.333984 A17 109.685712 109.809192 109.907582 109.967419 110.000066 A18 106.043417 106.042924 106.029009 106.015470 105.989871 A19 111.179863 111.250123 111.317601 111.382875 111.440268 A20 111.950710 111.924530 111.871162 111.817507 111.740425 A21 110.912046 110.857282 110.814368 110.789853 110.772061 A22 107.352984 107.363232 107.379838 107.401693 107.423672 A23 107.634104 107.654072 107.675786 107.691875 107.713421 A24 107.606781 107.588243 107.580829 107.556661 107.553079 D1 178.734656 179.602487 -179.640316 -178.958889 -178.577201 D2 -58.371361 -57.446383 -56.649296 -55.942459 -55.555388 D3 57.136482 58.064347 58.846752 59.527490 59.871570 D4 -61.195174 -60.285713 -59.497331 -58.777296 -58.382481 D5 61.698809 62.665417 63.493689 64.239135 64.639332 D6 177.206652 178.176147 178.989737 179.709083 -179.933710 D7 59.011000 59.841466 60.553230 61.185577 61.519746 D8 -178.095018 -177.207404 -176.455750 -175.797992 -175.458441 D9 -62.587174 -61.696674 -60.959702 -60.328043 -60.031484 D10 71.999903 75.599859 79.199836 82.799822 86.399854 D11 -166.458114 -163.032823 -159.569124 -156.069662 -152.526687 D12 -51.172681 -47.668954 -44.134100 -40.560099 -36.963400 D13 -51.174793 -47.670229 -44.134285 -40.566372 -36.964602 D14 70.367190 73.697089 77.096754 80.564144 84.108857 D15 -174.347377 -170.939042 -167.468222 -163.926293 -160.327856 D16 -166.456876 -163.034440 -159.568785 -156.075881 -152.526589 D17 -44.914893 -41.667121 -38.337746 -34.945365 -31.453130 D18 70.370540 73.696748 77.097278 80.564198 84.110157 D19 178.729586 179.572230 -179.627329 -179.075496 -178.569942 D20 -61.202549 -60.316179 -59.484414 -58.896345 -58.375991 D21 59.004046 59.811491 60.568534 61.073244 61.525478 D22 57.128592 58.033344 58.858455 59.404740 59.881445 D23 177.196457 178.144935 179.001370 179.583891 -179.924604 D24 -62.596948 -61.727395 -60.945683 -60.446519 -60.023134 D25 -58.378608 -57.478666 -56.639032 -56.066667 -55.550211 D26 61.689257 62.632926 63.503883 64.112484 64.643740 D27 -178.104148 -177.239404 -176.443170 -175.917927 -175.454790 26 27 28 29 30 Eigenvalues -- -0.506108 -0.505704 -0.505300 -0.504917 -0.504573 R1 1.531079 1.530997 1.530993 1.530933 1.530899 R2 1.092816 1.092855 1.092895 1.092904 1.092959 R3 1.093790 1.093929 1.094012 1.094073 1.094059 R4 1.093286 1.093328 1.093250 1.093264 1.093302 R5 1.540188 1.541516 1.543056 1.544447 1.545733 R6 1.095204 1.095026 1.094924 1.094844 1.094752 R7 1.094640 1.094547 1.094408 1.094292 1.094170 R8 1.531062 1.531021 1.530978 1.530946 1.530825 R9 1.094642 1.094529 1.094412 1.094289 1.094158 R10 1.095208 1.095006 1.094918 1.094841 1.094761 R11 1.092817 1.092843 1.092897 1.092905 1.092969 R12 1.093777 1.093947 1.094016 1.094065 1.094075 R13 1.093288 1.093311 1.093252 1.093259 1.093305 A1 111.484494 111.513591 111.534588 111.550093 111.551362 A2 111.665581 111.609849 111.533681 111.463806 111.397025 A3 110.767204 110.786420 110.805167 110.836504 110.883158 A4 107.449840 107.484841 107.502956 107.535914 107.565949 A5 107.729252 107.727854 107.742012 107.744401 107.732550 A6 107.548753 107.522756 107.529216 107.518159 107.519939 A7 113.597536 113.561795 113.545989 113.543778 113.560621 A8 109.995195 109.950660 109.869551 109.764925 109.623956 A9 108.305891 108.280727 108.314428 108.365975 108.440286 A10 109.415106 109.442261 109.461982 109.470224 109.459962 A11 109.283083 109.391900 109.475537 109.563272 109.649930 A12 105.953658 105.924120 105.883149 105.840712 105.812070 A13 113.605392 113.539197 113.549014 113.547164 113.556686 A14 109.285165 109.389114 109.475692 109.562480 109.651279 A15 109.409253 109.446932 109.459678 109.469051 109.461131 A16 108.300790 108.298565 108.311959 108.364158 108.442127 A17 109.995541 109.949289 109.869956 109.764017 109.624813 A18 105.953868 105.930441 105.884219 105.841864 105.810987 A19 111.476871 111.529361 111.531837 111.546756 111.561898 A20 111.671744 111.593863 111.539297 111.465101 111.395352 A21 110.768232 110.784543 110.805184 110.834522 110.882483 A22 107.450407 107.480757 107.501042 107.537965 107.560542 A23 107.729427 107.731062 107.741758 107.745213 107.731869 A24 107.548481 107.525869 107.528331 107.519581 107.517292 D1 -178.272610 -178.174933 -178.125521 -178.191850 -178.332169 D2 -55.250332 -55.176521 -55.173893 -55.309777 -55.557206 D3 60.119759 60.120347 60.049404 59.835513 59.519534 D4 -58.066148 -57.942045 -57.907399 -57.969022 -58.115984 D5 64.956130 65.056368 65.044229 64.913051 64.658979 D6 -179.673780 -179.646765 -179.732474 -179.941660 179.735719 D7 61.776715 61.843869 61.848736 61.747850 61.590105 D8 -175.201007 -175.157719 -175.199636 -175.370078 -175.634932 D9 -59.830917 -59.860852 -59.976339 -60.224788 -60.558191 D10 89.999835 93.599857 97.199854 100.799851 104.399848 D11 -148.938524 -145.310942 -141.624612 -137.895901 -134.124394 D12 -33.341770 -29.663068 -25.976456 -22.244527 -18.464589 D13 -33.340166 -29.677338 -25.975522 -22.244198 -18.465368 D14 87.721476 91.411863 95.200012 99.060049 103.010390 D15 -156.681771 -152.940263 -149.151832 -145.288577 -141.329804 D16 -148.938764 -145.316578 -141.623601 -137.895295 -134.125053 D17 -27.877123 -24.227377 -20.448067 -16.591047 -12.649295 D18 87.719631 91.420497 95.200088 99.060327 103.010511 D19 -178.307968 -178.126787 -178.140701 -178.192196 -178.324727 D20 -58.101802 -57.899245 -57.923053 -57.968150 -58.109376 D21 61.745511 61.878724 61.835701 61.750046 61.591812 D22 60.080240 60.174123 60.033805 59.835242 59.526545 D23 -179.713594 -179.598335 -179.748547 -179.940712 179.741896 D24 -59.866281 -59.820365 -59.989793 -60.222516 -60.556916 D25 -55.287432 -55.139490 -55.189612 -55.309929 -55.550379 D26 64.918734 65.088052 65.028035 64.914117 64.664972 D27 -175.233954 -175.133978 -175.213211 -175.367687 -175.633840 31 32 33 34 35 Eigenvalues -- -0.504286 -0.504069 -0.503933 -0.503885 -0.503930 R1 1.530699 1.530761 1.530498 1.530581 1.530294 R2 1.092932 1.092986 1.093007 1.092958 1.093020 R3 1.094126 1.093985 1.093974 1.093880 1.093791 R4 1.093363 1.093399 1.093507 1.093553 1.093686 R5 1.546809 1.547683 1.548152 1.548393 1.548229 R6 1.094757 1.094747 1.094768 1.094850 1.094958 R7 1.094084 1.093958 1.093912 1.093859 1.093857 R8 1.530820 1.530654 1.530673 1.530381 1.530534 R9 1.094090 1.093960 1.093911 1.093906 1.093832 R10 1.094727 1.094775 1.094764 1.094871 1.094952 R11 1.092927 1.092997 1.092979 1.092977 1.092991 R12 1.094083 1.094011 1.093968 1.093922 1.093768 R13 1.093339 1.093417 1.093498 1.093602 1.093652 A1 111.565547 111.552174 111.567481 111.543034 111.563030 A2 111.320911 111.248417 111.170823 111.093427 111.034919 A3 110.936942 110.986779 111.062003 111.110897 111.192458 A4 107.594081 107.633074 107.654702 107.701125 107.710296 A5 107.740258 107.717927 107.701622 107.708655 107.657471 A6 107.492498 107.514181 107.494925 107.497699 107.493984 A7 113.569916 113.603413 113.619057 113.640576 113.648746 A8 109.475933 109.298148 109.124706 108.948187 108.792788 A9 108.561331 108.678497 108.843036 109.000308 109.193003 A10 109.438955 109.410759 109.359832 109.308931 109.238525 A11 109.733862 109.804694 109.872053 109.935536 109.971453 A12 105.763578 105.744424 105.717715 105.698345 105.683524 A13 113.581691 113.599646 113.622022 113.640791 113.648094 A14 109.733404 109.802270 109.880358 109.926098 109.982335 A15 109.442281 109.407597 109.360999 109.295382 109.244343 A16 108.546471 108.690518 108.831137 109.024034 109.180318 A17 109.470199 109.302175 109.120426 108.962178 108.781906 A18 105.768968 105.737581 105.721420 105.682413 105.691485 A19 111.550624 111.564390 111.550769 111.559985 111.546989 A20 111.319805 111.249382 111.173332 111.104639 111.025899 A21 110.925849 110.995228 111.057605 111.131022 111.182457 A22 107.606934 107.624713 107.660187 107.685750 107.721669 A23 107.748153 107.710249 107.710706 107.687293 107.672434 A24 107.500618 107.507190 107.500195 107.483089 107.504955 D1 -178.509540 -178.701167 -178.939508 -179.185696 -179.445510 D2 -55.865792 -56.202666 -56.624137 -57.050854 -57.509075 D3 59.140455 58.749480 58.292446 57.832608 57.376401 D4 -58.299975 -58.500665 -58.754103 -59.010623 -59.285122 D5 64.343772 63.997836 63.561268 63.124219 62.651313 D6 179.350019 178.949981 178.477851 178.007681 177.536789 D7 61.356975 61.168807 60.889674 60.617767 60.353813 D8 -175.999278 -176.332692 -176.794955 -177.247391 -177.709753 D9 -60.993031 -61.380547 -61.878372 -62.363929 -62.824276 D10 107.999881 111.599847 115.199873 118.799848 122.399841 D11 -130.312420 -126.462988 -122.607086 -118.708979 -114.857875 D12 -14.667530 -10.836733 -6.982800 -3.143265 0.721237 D13 -14.664251 -10.836485 -6.985419 -3.135030 0.711043 D14 107.023448 111.100679 115.207622 119.356143 123.453327 D15 -137.331662 -133.273065 -129.168093 -125.078143 -120.967561 D16 -130.301030 -126.474136 -122.599907 -118.732932 -114.849073 D17 -8.613332 -4.536972 -0.406866 3.758241 7.893211 D18 107.031559 111.089284 115.217419 119.323955 123.472323 D19 -178.481849 -178.698774 -178.924612 -179.173369 -179.425073 D20 -58.266852 -58.499944 -58.741852 -58.998726 -59.267202 D21 61.392208 61.166978 60.907313 60.632041 60.372938 D22 59.171633 58.748725 58.303394 57.839312 57.392695 D23 179.386630 178.947555 178.486154 178.013955 177.550565 D24 -60.954309 -61.385523 -61.864681 -62.355278 -62.809295 D25 -55.829824 -56.203989 -56.608854 -57.045560 -57.489536 D26 64.385173 63.994841 63.573907 63.129083 62.668335 D27 -175.955767 -176.338237 -176.776929 -177.240150 -177.691525 36 37 38 39 40 Eigenvalues -- -0.504065 -0.504287 -0.504585 -0.504950 -0.505368 R1 1.530365 1.530135 1.530164 1.530002 1.529926 R2 1.092948 1.092971 1.092929 1.092918 1.092890 R3 1.093727 1.093632 1.093531 1.093505 1.093411 R4 1.093750 1.093849 1.093934 1.093975 1.094057 R5 1.547664 1.546926 1.545760 1.544445 1.542932 R6 1.095036 1.095220 1.095349 1.095481 1.095657 R7 1.093894 1.093952 1.094009 1.094178 1.094282 R8 1.530212 1.530271 1.530092 1.530074 1.529950 R9 1.093909 1.093936 1.094040 1.094145 1.094289 R10 1.095057 1.095204 1.095343 1.095502 1.095659 R11 1.092976 1.092956 1.092951 1.092901 1.092881 R12 1.093763 1.093607 1.093571 1.093488 1.093417 R13 1.093778 1.093814 1.093943 1.093974 1.094056 A1 111.545555 111.536178 111.549522 111.530912 111.535944 A2 110.955720 110.923107 110.852700 110.833139 110.808330 A3 111.250650 111.312601 111.357476 111.410162 111.434481 A4 107.744852 107.757344 107.785533 107.782578 107.798710 A5 107.667773 107.636993 107.614390 107.612952 107.590368 A6 107.489931 107.487150 107.494499 107.483486 107.485197 A7 113.650611 113.666023 113.634234 113.646448 113.606041 A8 108.634236 108.517270 108.413320 108.341155 108.309624 A9 109.365861 109.536205 109.707265 109.837451 109.964675 A10 109.166205 109.089491 109.027463 108.941582 108.893108 A11 110.020897 110.032591 110.037562 110.042078 110.013385 A12 105.686987 105.678191 105.700310 105.707606 105.732096 A13 113.658827 113.650384 113.645868 113.626008 113.611472 A14 110.018282 110.035441 110.039790 110.041763 110.008356 A15 109.163560 109.092771 109.027394 108.946392 108.891775 A16 109.363428 109.547897 109.696764 109.846243 109.965915 A17 108.641342 108.512094 108.415207 108.347226 108.308084 A18 105.678236 105.682451 105.693898 105.710433 105.733048 A19 111.556401 111.541641 111.550805 111.538941 111.530230 A20 110.970802 110.899882 110.869309 110.822854 110.806893 A21 111.257468 111.304940 111.363593 111.401521 111.440103 A22 107.733044 107.769073 107.775524 107.788503 107.801359 A23 107.658165 107.641887 107.614441 107.611507 107.589509 A24 107.476508 107.497497 107.478886 107.490573 107.485067 D1 -179.707168 -179.962392 179.734293 179.611343 179.359338 D2 -57.977209 -58.404660 -58.882677 -59.158510 -59.520915 D3 56.918924 56.508281 56.090895 55.853476 55.570784 D4 -59.568541 -59.836356 -60.142739 -60.295124 -60.540130 D5 62.161418 61.721376 61.240291 60.935023 60.579617 D6 177.057552 176.634316 176.213863 175.947010 175.671316 D7 60.051161 59.799122 59.484756 59.340248 59.096903 D8 -178.218880 -178.643146 -179.132213 -179.429605 -179.783350 D9 -63.322746 -63.730205 -64.158641 -64.417618 -64.691651 D10 125.999955 129.600097 133.200080 136.800152 140.400166 D11 -110.983749 -107.135263 -103.340141 -99.556892 -95.836047 D12 4.553517 8.376333 12.150435 15.908617 19.607155 D13 4.566266 8.361585 12.160546 15.906279 19.607819 D14 127.582562 131.626226 135.620325 139.549235 143.371607 D15 -116.880172 -112.862178 -108.889099 -104.985256 -101.185192 D16 -110.984491 -107.141436 -103.336530 -99.553283 -95.837772 D17 12.031805 16.123205 20.123249 24.089673 27.926015 D18 127.569071 131.634801 135.613825 139.555182 143.369217 D19 -179.657868 -179.933083 179.850845 179.570683 179.369867 D20 -59.516680 -59.804268 -60.026750 -60.329876 -60.531038 D21 60.100645 59.823719 59.596176 59.301861 59.108585 D22 56.967640 56.536173 56.204162 55.821331 55.582999 D23 177.108828 176.664988 176.326567 175.920772 175.682095 D24 -63.273848 -63.707025 -64.050508 -64.447492 -64.678283 D25 -57.920667 -58.385243 -58.757218 -59.202074 -59.509641 D26 62.220521 61.743572 61.365187 60.897368 60.589454 D27 -178.162155 -178.628441 -179.011888 -179.470896 -179.770924 41 42 43 44 45 Eigenvalues -- -0.505821 -0.506294 -0.506771 -0.507235 -0.507672 R1 1.529851 1.529777 1.529676 1.529591 1.529509 R2 1.092842 1.092850 1.092792 1.092758 1.092728 R3 1.093382 1.093335 1.093335 1.093336 1.093354 R4 1.094068 1.094150 1.094127 1.094114 1.094092 R5 1.541345 1.539699 1.538080 1.536511 1.535061 R6 1.095791 1.095934 1.096037 1.096139 1.096215 R7 1.094446 1.094598 1.094792 1.094983 1.095175 R8 1.529872 1.529749 1.529682 1.529601 1.529518 R9 1.094449 1.094608 1.094795 1.094985 1.095176 R10 1.095797 1.095919 1.096037 1.096139 1.096216 R11 1.092833 1.092861 1.092797 1.092761 1.092730 R12 1.093381 1.093342 1.093337 1.093337 1.093354 R13 1.094095 1.094121 1.094121 1.094116 1.094096 A1 111.531221 111.524879 111.525521 111.520577 111.516380 A2 110.789666 110.802029 110.809710 110.831827 110.864724 A3 111.462072 111.468089 111.466129 111.457381 111.437547 A4 107.798792 107.800727 107.791183 107.781611 107.768218 A5 107.581850 107.570225 107.568276 107.567196 107.569546 A6 107.489224 107.486230 107.490989 107.492745 107.494407 A7 113.589728 113.558766 113.521864 113.491374 113.458252 A8 108.298510 108.359347 108.415330 108.499803 108.611011 A9 110.063301 110.105306 110.143548 110.152648 110.129884 A10 108.835446 108.811314 108.784304 108.773839 108.781014 A11 109.973813 109.901910 109.844766 109.767084 109.680864 A12 105.759797 105.789737 105.822445 105.854088 105.885414 A13 113.573099 113.577943 113.532802 113.496240 113.463990 A14 109.984936 109.885665 109.839568 109.765613 109.679739 A15 108.840301 108.808611 108.778716 108.770994 108.777486 A16 110.052349 110.115087 110.147498 110.152311 110.128911 A17 108.311211 108.345622 108.408531 108.497853 108.609920 A18 105.760126 105.792185 105.824363 105.855554 105.886005 A19 111.533466 111.522513 111.521288 111.518084 111.514126 A20 110.799865 110.788358 110.805865 110.831329 110.865679 A21 111.452141 111.483259 111.475050 111.461420 111.441017 A22 107.798238 107.805829 107.792665 107.782532 107.768584 A23 107.581364 107.567830 107.566313 107.565074 107.566926 A24 107.487597 107.484447 107.490597 107.492854 107.494377 D1 179.236528 178.994308 178.942593 178.896380 178.895607 D2 -59.735429 -59.985281 -60.055620 -60.075149 -60.009582 D3 55.435976 55.278538 55.299451 55.370411 55.524020 D4 -60.678610 -60.914258 -60.972430 -61.019106 -61.017391 D5 60.349433 60.106153 60.029357 60.009364 60.077421 D6 175.520837 175.369972 175.384428 175.454925 175.611023 D7 58.969257 58.742075 58.693750 58.658300 58.670995 D8 179.997301 179.762487 179.695537 179.686771 179.765807 D9 -64.831295 -64.973694 -64.949392 -64.867669 -64.700591 D10 144.000154 147.600215 151.200183 154.800246 158.400203 D11 -92.168604 -88.558969 -84.984682 -81.461322 -77.980513 D12 23.265027 26.840614 30.411337 33.927192 37.401082 D13 23.273735 26.833802 30.405890 33.925883 37.400959 D14 147.104976 150.674618 154.221025 157.664316 161.020243 D15 -97.461392 -93.925799 -90.382956 -86.947170 -83.598162 D16 -92.150636 -88.573288 -84.993817 -81.463274 -77.982509 D17 31.680606 35.267527 38.821319 42.275158 45.636775 D18 147.114238 150.667110 154.217338 157.663672 161.018369 D19 179.184693 179.066645 178.965413 178.906915 178.903473 D20 -60.722752 -60.846285 -60.953158 -61.009408 -61.009922 D21 58.923318 58.808681 58.715855 58.670477 58.681365 D22 55.390123 55.350668 55.318074 55.379589 55.529940 D23 175.482677 175.437738 175.399502 175.463267 175.616545 D24 -64.871253 -64.907296 -64.931484 -64.856849 -64.692168 D25 -59.782890 -59.913646 -60.037599 -60.066438 -60.003217 D26 60.309665 60.173424 60.043829 60.017239 60.083387 D27 179.955735 179.828390 179.712843 179.697124 179.774674 46 47 48 49 50 Eigenvalues -- -0.508065 -0.508404 -0.508678 -0.508880 -0.509003 R1 1.529441 1.529357 1.529351 1.529277 1.529251 R2 1.092700 1.092672 1.092644 1.092648 1.092636 R3 1.093387 1.093417 1.093522 1.093556 1.093638 R4 1.094057 1.094026 1.093919 1.093877 1.093797 R5 1.533833 1.532753 1.531877 1.531261 1.530884 R6 1.096262 1.096298 1.096277 1.096239 1.096182 R7 1.095354 1.095522 1.095677 1.095847 1.095969 R8 1.529440 1.529357 1.529366 1.529296 1.529261 R9 1.095354 1.095552 1.095686 1.095840 1.095978 R10 1.096261 1.096273 1.096250 1.096241 1.096164 R11 1.092703 1.092680 1.092644 1.092650 1.092633 R12 1.093388 1.093427 1.093502 1.093556 1.093634 R13 1.094057 1.094022 1.093920 1.093871 1.093802 A1 111.513554 111.505818 111.501228 111.500454 111.495964 A2 110.903989 110.955363 111.001767 111.063079 111.118669 A3 111.410227 111.377696 111.340907 111.286860 111.236951 A4 107.751559 107.737868 107.702637 107.691125 107.668697 A5 107.575328 107.574782 107.601885 107.606539 107.626410 A6 107.495615 107.498133 107.500876 107.500870 107.502171 A7 113.421345 113.400524 113.385957 113.363894 113.361652 A8 108.721684 108.866750 109.012025 109.179397 109.335071 A9 110.086402 110.005316 109.899788 109.782860 109.646260 A10 108.806610 108.836077 108.913513 108.953890 109.034955 A11 109.601074 109.510514 109.391909 109.311855 109.207845 A12 105.917232 105.941844 105.964126 105.980336 105.988971 A13 113.427816 113.411132 113.370721 113.364804 113.345808 A14 109.600519 109.516988 109.407664 109.312561 109.215039 A15 108.801812 108.827996 108.900948 108.953097 109.042008 A16 110.086568 110.001295 109.904154 109.781516 109.642251 A17 108.720147 108.862223 109.018297 109.178441 109.340858 A18 105.916947 105.940434 105.966474 105.981858 105.989961 A19 111.512263 111.501310 111.510222 111.500490 111.498834 A20 110.904415 110.960119 110.996512 111.060907 111.119008 A21 111.413690 111.382666 111.332932 111.285510 111.231306 A22 107.751008 107.735510 107.703835 107.692610 107.670392 A23 107.573336 107.576198 107.601644 107.608603 107.627490 A24 107.495409 107.493527 107.504397 107.501022 107.501967 D1 179.012671 179.167107 179.331415 179.520803 179.775327 D2 -59.805533 -59.523885 -59.166321 -58.819540 -58.349733 D3 55.805107 56.153878 56.562081 56.958038 57.449799 D4 -60.896743 -60.730047 -60.582029 -60.366176 -60.105388 D5 60.285053 60.578961 60.920235 61.293482 61.769552 D6 175.895693 176.256723 176.648637 177.071059 177.569084 D7 58.801333 58.983996 59.142075 59.362957 59.629284 D8 179.983129 -179.706996 -179.355661 -178.977385 -178.495775 D9 -64.406231 -64.029234 -63.627259 -63.199808 -62.696243 D10 162.000106 165.600103 169.199967 172.800012 176.399900 D11 -74.521690 -71.107397 -67.743837 -64.377246 -61.042168 D12 40.867134 44.278399 47.653704 51.015450 54.355771 D13 40.866030 44.273882 47.642532 51.014267 54.357578 D14 164.344234 167.566382 170.698727 173.837010 176.915511 D15 -80.266942 -77.047822 -73.903732 -70.770294 -67.686550 D16 -74.526104 -71.114542 -67.750543 -64.376665 -61.031367 D17 48.952100 52.177958 55.305653 58.446077 61.526566 D18 164.340924 167.563754 170.703194 173.838773 176.924505 D19 179.019594 179.190902 179.288370 179.536675 179.757655 D20 -60.891094 -60.709045 -60.621074 -60.349871 -60.118741 D21 58.809305 59.005666 59.098658 59.377101 59.612138 D22 55.807965 56.164671 56.506096 56.973352 57.436804 D23 175.897277 176.264724 176.596653 177.086806 177.560409 D24 -64.402324 -64.020565 -63.683616 -63.186221 -62.708713 D25 -59.801552 -59.506598 -59.231119 -58.804759 -58.364938 D26 60.287760 60.593455 60.859437 61.308695 61.758666 D27 179.988159 -179.691834 -179.420831 -178.964332 -178.510455 51 52 53 54 55 Eigenvalues -- -0.509044 -0.509003 -0.508880 -0.508678 -0.508404 R1 1.529264 1.529253 1.529296 1.529338 1.529371 R2 1.092632 1.092631 1.092644 1.092648 1.092690 R3 1.093737 1.093781 1.093866 1.093954 1.094004 R4 1.093716 1.093617 1.093569 1.093497 1.093422 R5 1.530757 1.530909 1.531252 1.531885 1.532754 R6 1.096059 1.095982 1.095854 1.095681 1.095534 R7 1.096101 1.096165 1.096229 1.096275 1.096279 R8 1.529252 1.529262 1.529271 1.529318 1.529396 R9 1.096069 1.096183 1.096250 1.096270 1.096277 R10 1.096081 1.095985 1.095843 1.095690 1.095533 R11 1.092637 1.092623 1.092647 1.092666 1.092658 R12 1.093719 1.093799 1.093869 1.093947 1.094008 R13 1.093705 1.093651 1.093565 1.093482 1.093442 A1 111.500134 111.494695 111.499491 111.505123 111.504044 A2 111.180441 111.229641 111.285626 111.340268 111.374462 A3 111.175150 111.118203 111.062927 110.999793 110.959651 A4 107.641652 107.630898 107.611505 107.590403 107.584681 A5 107.649445 107.670334 107.687352 107.715338 107.728525 A6 107.501759 107.505667 107.502171 107.498311 107.498310 A7 113.340980 113.364957 113.350946 113.387173 113.397739 A8 109.495866 109.646667 109.778022 109.906730 109.999784 A9 109.487799 109.346202 109.179188 109.010376 108.868327 A10 109.126784 109.201065 109.320749 109.406701 109.505862 A11 109.130704 109.023610 108.964514 108.888807 108.849101 A12 105.995079 105.992191 105.979721 105.967245 105.940591 A13 113.361908 113.340144 113.378984 113.375496 113.404266 A14 109.111506 109.050853 108.946553 108.899898 108.841176 A15 109.114408 109.217013 109.308689 109.413995 109.497773 A16 109.498437 109.331327 109.173119 109.019210 108.859065 A17 109.492336 109.648746 109.784814 109.895315 110.014300 A18 105.997286 105.988103 105.978893 105.963882 105.944398 A19 111.497495 111.497766 111.497496 111.501045 111.509950 A20 111.172100 111.241768 111.292264 111.332159 111.383944 A21 111.180334 111.113819 111.061622 111.011943 110.941317 A22 107.644888 107.627798 107.608856 107.591945 107.583379 A23 107.647504 107.667594 107.688209 107.711070 107.734684 A24 107.506654 107.499985 107.500421 107.501106 107.496543 D1 -180.005885 -179.800109 -179.499398 -179.355949 -179.124241 D2 -57.909704 -57.480745 -56.937791 -56.561333 -56.123230 D3 57.898782 58.329186 58.836220 59.173744 59.550858 D4 -59.876122 -59.654202 -59.336734 -59.179003 -58.931950 D5 62.220060 62.665161 63.224873 63.615613 64.069061 D6 178.028546 178.475093 178.998884 179.350690 179.743149 D7 59.858053 60.079701 60.393119 60.540116 60.783037 D8 -178.045765 -177.600936 -177.045275 -176.665268 -176.215952 D9 -62.237280 -61.791004 -61.271264 -60.930191 -60.541863 D10 179.999902 -176.400101 -172.800174 -169.200150 -165.600172 D11 -57.692081 -54.365619 -51.017618 -47.650288 -44.277630 D12 57.697610 61.036048 64.365822 67.747040 71.109712 D13 57.698334 61.033347 64.385182 67.729486 71.127123 D14 -179.993648 -176.932171 -173.832262 -170.720652 -167.550336 D15 -64.603958 -61.530504 -58.448822 -55.323324 -52.162993 D16 -57.706041 -54.349495 -51.015735 -47.661741 -44.264483 D17 64.601977 67.684987 70.766821 73.888121 77.058058 D18 179.991667 -176.913346 -173.849739 -170.714551 -167.554600 D19 -179.994287 -179.767866 -179.567500 -179.290496 -179.176647 D20 -59.867874 -59.615555 -59.405032 -59.119902 -58.975500 D21 59.870376 60.116328 60.326159 60.605482 60.731285 D22 57.912926 58.354147 58.776592 59.226485 59.510851 D23 178.039338 178.506457 178.939060 179.397080 179.711997 D24 -62.222411 -61.761659 -61.329749 -60.877536 -60.581218 D25 -57.902224 -57.443620 -56.996783 -56.503213 -56.170587 D26 62.224189 62.708691 63.165685 63.667382 64.030560 D27 -178.037561 -177.559426 -177.103124 -176.607235 -176.262655 56 57 58 59 60 Eigenvalues -- -0.508065 -0.507672 -0.507235 -0.506771 -0.506294 R1 1.529448 1.529525 1.529608 1.529702 1.529785 R2 1.092693 1.092735 1.092750 1.092793 1.092823 R3 1.094054 1.094099 1.094108 1.094129 1.094103 R4 1.093393 1.093354 1.093330 1.093336 1.093348 R5 1.533804 1.535085 1.536527 1.538041 1.539672 R6 1.095358 1.095177 1.094970 1.094808 1.094620 R7 1.096258 1.096222 1.096141 1.096043 1.095942 R8 1.529444 1.529520 1.529612 1.529683 1.529783 R9 1.096274 1.096204 1.096150 1.096056 1.095923 R10 1.095361 1.095168 1.094990 1.094797 1.094610 R11 1.092709 1.092723 1.092758 1.092795 1.092820 R12 1.094061 1.094082 1.094129 1.094106 1.094128 R13 1.093380 1.093357 1.093328 1.093338 1.093336 A1 111.510581 111.513701 111.520879 111.521260 111.527604 A2 111.416568 111.440886 111.459326 111.474730 111.471146 A3 110.902344 110.869660 110.825554 110.809772 110.792098 A4 107.573366 107.565681 107.568424 107.564556 107.573830 A5 107.752259 107.766567 107.784730 107.792342 107.796859 A6 107.495062 107.494009 107.492662 107.488904 107.490866 A7 113.432576 113.461174 113.487297 113.524635 113.551037 A8 110.088164 110.132652 110.168352 110.154151 110.124922 A9 108.717523 108.589688 108.481652 108.390263 108.335643 A10 109.601562 109.696604 109.774526 109.860846 109.921169 A11 108.797555 108.779972 108.770275 108.777420 108.805142 A12 105.915914 105.885651 105.856554 105.823941 105.787756 A13 113.426102 113.452841 113.494368 113.523706 113.560345 A14 108.806367 108.780137 108.773615 108.779267 108.800684 A15 109.607953 109.691510 109.782620 109.854543 109.917208 A16 108.720487 108.591356 108.477444 108.393741 108.333398 A17 110.079764 110.142347 110.157502 110.159764 110.120996 A18 105.913042 105.888266 105.852336 105.820130 105.792781 A19 111.509839 111.518368 111.518264 111.524195 111.527152 A20 111.409534 111.437759 111.459446 111.470475 111.470152 A21 110.910784 110.861223 110.835189 110.806673 110.796286 A22 107.573301 107.571998 107.562428 107.571685 107.569378 A23 107.750122 107.768098 107.783771 107.787445 107.802195 A24 107.496577 107.493428 107.492083 107.491311 107.487095 D1 -179.027262 -178.962717 -178.936473 -178.997678 -179.085969 D2 -55.809630 -55.566298 -55.391706 -55.323266 -55.335478 D3 59.798038 59.957016 60.055095 60.025212 59.923250 D4 -58.816114 -58.742577 -58.695287 -58.750598 -58.825176 D5 64.401517 64.653843 64.849480 64.923814 64.925315 D6 180.009186 -179.822844 -179.703718 -179.727708 -179.815957 D7 60.884370 60.950824 60.979105 60.918681 60.832385 D8 -175.897998 -175.652757 -175.476128 -175.406906 -175.417124 D9 -60.290330 -60.129444 -60.029327 -60.058428 -60.158396 D10 -162.000152 -158.400172 -154.800184 -151.200141 -147.600148 D11 -40.864634 -37.430126 -33.952467 -30.435681 -26.873275 D12 74.526119 77.962075 81.442969 84.963787 88.539877 D13 74.515381 77.964878 81.440063 84.965638 88.538468 D14 -164.349101 -161.065075 -157.712219 -154.269902 -150.734659 D15 -48.958349 -45.672874 -42.316784 -38.870434 -35.321507 D16 -40.870413 -37.426891 -33.954117 -30.440806 -26.873353 D17 80.265104 83.543156 86.893601 90.323654 93.853520 D18 -164.344143 -161.064643 -157.710964 -154.276878 -150.733328 D19 -179.015148 -178.939422 -178.956365 -178.970159 -179.053678 D20 -58.809404 -58.710182 -58.724530 -58.714898 -58.799553 D21 60.893975 60.974766 60.955659 60.952531 60.855394 D22 59.801084 59.984370 60.029335 60.048530 59.956752 D23 -179.993171 -179.786390 -179.738830 -179.696209 -179.789123 D24 -60.289793 -60.101443 -60.058641 -60.028780 -60.134175 D25 -55.800195 -55.548333 -55.404129 -55.300394 -55.304597 D26 64.405549 64.680907 64.827706 64.954867 64.949528 D27 -175.891072 -175.634145 -175.492105 -175.377704 -175.395524 61 62 63 64 65 Eigenvalues -- -0.505821 -0.505368 -0.504951 -0.504586 -0.504287 R1 1.529876 1.529945 1.530042 1.530131 1.530219 R2 1.092852 1.092888 1.092912 1.092937 1.092959 R3 1.094116 1.094032 1.094015 1.093907 1.093851 R4 1.093369 1.093431 1.093474 1.093570 1.093622 R5 1.541329 1.542920 1.544411 1.545749 1.546866 R6 1.094420 1.094308 1.094123 1.094050 1.093942 R7 1.095768 1.095662 1.095507 1.095351 1.095225 R8 1.529857 1.529951 1.530030 1.530117 1.530209 R9 1.095819 1.095637 1.095496 1.095355 1.095180 R10 1.094452 1.094281 1.094173 1.094022 1.093965 R11 1.092861 1.092884 1.092916 1.092935 1.092960 R12 1.094061 1.094065 1.093969 1.093934 1.093839 R13 1.093392 1.093415 1.093496 1.093544 1.093639 A1 111.535028 111.531579 111.542455 111.539525 111.544309 A2 111.461067 111.438348 111.400504 111.363364 111.309699 A3 110.793551 110.805554 110.830683 110.864576 110.909408 A4 107.574635 107.594368 107.600916 107.624554 107.636219 A5 107.806359 107.794806 107.795168 107.774724 107.765088 A6 107.481773 107.488584 107.483555 107.486868 107.489128 A7 113.578771 113.616064 113.630114 113.653206 113.657273 A8 110.055661 109.963512 109.843427 109.699460 109.542572 A9 108.305691 108.309395 108.348441 108.413692 108.512886 A10 109.975748 110.011966 110.030080 110.040404 110.033730 A11 108.836363 108.889164 108.950757 109.020463 109.093316 A12 105.770111 105.727770 105.715667 105.690809 105.680714 A13 113.596016 113.612008 113.634144 113.646410 113.651307 A14 108.839483 108.887643 108.952171 109.021223 109.093032 A15 109.969227 110.010492 110.034457 110.041676 110.040558 A16 108.303035 108.308435 108.343731 108.413199 108.513028 A17 110.058416 109.964020 109.845930 109.701743 109.539164 A18 105.753816 105.736180 105.706933 105.694508 105.683998 A19 111.528595 111.536124 111.537779 111.541006 111.545743 A20 111.463126 111.436310 111.405073 111.361935 111.311503 A21 110.791839 110.807018 110.826958 110.864322 110.908278 A22 107.586046 107.588393 107.609079 107.618397 107.640392 A23 107.791338 107.801201 107.784633 107.780672 107.759285 A24 107.491834 107.483946 107.489994 107.487321 107.488490 D1 -179.218964 -179.375235 -179.569308 -179.815822 179.938285 D2 -55.429765 -55.582125 -55.834451 -56.160978 -56.532322 D3 59.753847 59.503672 59.194349 58.797336 58.384620 D4 -58.958972 -59.108037 -59.312276 -59.556133 -59.820657 D5 64.830227 64.685072 64.422582 64.098710 63.708736 D6 -179.986161 179.770869 179.451381 179.057025 178.625678 D7 60.681430 60.533967 60.315164 60.073548 59.806270 D8 -175.529371 -175.672923 -175.949979 -176.271608 -176.664337 D9 -60.345758 -60.587127 -60.921179 -61.313294 -61.747395 D10 -144.000148 -140.400167 -136.800176 -133.200157 -129.600153 D11 -23.260967 -19.609300 -15.903584 -12.157153 -8.374386 D12 92.155993 95.836499 99.556958 103.331696 107.142071 D13 92.167186 95.833070 99.566544 103.330725 107.138501 D14 -147.093633 -143.376063 -139.536864 -135.626271 -131.635731 D15 -31.676673 -27.930265 -24.076322 -20.137422 -16.119274 D16 -23.271124 -19.604319 -15.901251 -12.152543 -8.370364 D17 97.468057 101.186548 104.995341 108.890461 112.855404 D18 -147.114983 -143.367654 -139.544117 -135.620690 -131.628139 D19 -179.198428 -179.357691 -179.575092 -179.800269 179.957928 D20 -58.926884 -59.096396 -59.307724 -59.548391 -59.793490 D21 60.726425 60.539391 60.328366 60.080748 59.833072 D22 59.761118 59.526468 59.187491 58.816739 58.408471 D23 -179.967338 179.787763 179.454860 179.068617 178.657053 D24 -60.314029 -60.576450 -60.909050 -61.302244 -61.716385 D25 -55.403060 -55.569084 -55.829648 -56.146920 -56.510629 D26 64.868483 64.692211 64.437720 64.104958 63.737953 D27 -175.478208 -175.672002 -175.926190 -176.265903 -176.635485 66 67 68 69 70 Eigenvalues -- -0.504065 -0.503930 -0.503885 -0.503933 -0.504069 R1 1.530317 1.530377 1.530500 1.530593 1.530665 R2 1.092974 1.092991 1.092982 1.092990 1.092974 R3 1.093755 1.093674 1.093586 1.093496 1.093417 R4 1.093740 1.093781 1.093914 1.093959 1.094015 R5 1.547702 1.548214 1.548374 1.548181 1.547674 R6 1.093886 1.093875 1.093844 1.093914 1.093970 R7 1.095059 1.094968 1.094857 1.094796 1.094760 R8 1.530287 1.530391 1.530473 1.530587 1.530680 R9 1.095078 1.094918 1.094853 1.094799 1.094738 R10 1.093883 1.093856 1.093894 1.093873 1.093992 R11 1.092975 1.092979 1.092996 1.092979 1.092979 R12 1.093764 1.093669 1.093583 1.093493 1.093422 R13 1.093696 1.093835 1.093856 1.093970 1.094030 A1 111.550992 111.548939 111.557223 111.558961 111.555992 A2 111.254365 111.190350 111.125032 111.058851 110.992978 A3 110.965183 111.026929 111.100381 111.169158 111.245922 A4 107.658881 107.669045 107.696921 107.703952 107.723775 A5 107.737847 107.721570 107.684635 107.660763 107.630533 A6 107.486063 107.496859 107.488410 107.500752 107.502820 A7 113.662084 113.655416 113.637848 113.621072 113.582429 A8 109.364501 109.190313 109.009056 108.840454 108.687031 A9 108.636726 108.785687 108.948822 109.123988 109.303695 A10 110.014823 109.981704 109.935858 109.871103 109.804704 A11 109.163199 109.236347 109.299873 109.367671 109.426586 A12 105.682403 105.677446 105.700830 105.711452 105.736303 A13 113.652804 113.644234 113.632029 113.618680 113.598789 A14 109.166928 109.235064 109.305271 109.364048 109.419262 A15 110.016929 109.986849 109.934934 109.868376 109.798242 A16 108.638968 108.786216 108.955692 109.123779 109.297702 A17 109.369484 109.185532 109.014257 108.842672 108.688510 A18 105.679025 105.690790 105.689743 105.718953 105.737204 A19 111.547453 111.554705 111.555800 111.558867 111.559271 A20 111.251710 111.191797 111.121947 111.057300 110.997787 A21 110.962499 111.029251 111.092787 111.171692 111.244426 A22 107.653687 107.680816 107.685970 107.710294 107.719727 A23 107.744921 107.710934 107.695399 107.658062 107.629605 A24 107.493683 107.485486 107.501525 107.496143 107.500774 D1 179.672910 179.421208 179.165561 178.946117 178.722979 D2 -56.953980 -57.384731 -57.847702 -58.287587 -58.735657 D3 57.937338 57.488243 57.043761 56.619781 56.214457 D4 -60.090495 -60.374401 -60.633570 -60.888005 -61.132797 D5 63.282615 62.819661 62.353167 61.878291 61.408567 D6 178.173933 177.692634 177.244630 176.785659 176.358681 D7 59.533084 59.261449 58.997102 58.759920 58.524820 D8 -177.093806 -177.544489 -178.016161 -178.473784 -178.933817 D9 -62.202488 -62.671515 -63.124698 -63.566416 -63.983702 D10 -126.000128 -122.400118 -118.800131 -115.200147 -111.600151 D11 -4.558360 -0.725369 3.135874 6.986799 10.838697 D12 110.981018 114.850148 118.721003 122.603106 126.468859 D13 110.982457 114.839808 118.722956 122.602275 126.477391 D14 -127.575775 -123.485444 -119.341039 -115.210778 -111.083761 D15 -12.036398 -7.909927 -3.755910 0.405528 4.546401 D16 -4.557679 -0.717506 3.127045 6.991394 10.840506 D17 116.884090 120.957243 125.063051 129.178341 133.279354 D18 -127.576533 -123.467240 -119.351821 -115.205352 -111.090484 D19 179.720381 179.455807 179.209219 178.941656 178.699929 D20 -60.053854 -60.319935 -60.606892 -60.885534 -61.155504 D21 59.575787 59.304079 59.033226 58.757228 58.501743 D22 57.984609 57.531636 57.079404 56.621790 56.193970 D23 178.210374 177.755895 177.263292 176.794599 176.338537 D24 -62.159984 -62.620091 -63.096590 -63.562638 -64.004216 D25 -56.906584 -57.354897 -57.805405 -58.295568 -58.754806 D26 63.319181 62.869361 62.378483 61.877241 61.389760 D27 -177.051177 -177.506625 -177.981399 -178.479996 -178.952992 71 72 73 74 75 Eigenvalues -- -0.504286 -0.504573 -0.504917 -0.505300 -0.505704 R1 1.530785 1.530845 1.530939 1.530997 1.531014 R2 1.092963 1.092940 1.092916 1.092889 1.092858 R3 1.093352 1.093296 1.093269 1.093255 1.093259 R4 1.094061 1.094083 1.094063 1.094020 1.093928 R5 1.546822 1.545741 1.544458 1.543065 1.541602 R6 1.094066 1.094179 1.094270 1.094426 1.094520 R7 1.094742 1.094761 1.094845 1.094915 1.095046 R8 1.530774 1.530857 1.530935 1.530979 1.531035 R9 1.094744 1.094766 1.094833 1.094939 1.095052 R10 1.094058 1.094179 1.094288 1.094387 1.094540 R11 1.092964 1.092942 1.092920 1.092889 1.092851 R12 1.093349 1.093300 1.093263 1.093252 1.093274 R13 1.094061 1.094084 1.094064 1.094005 1.093936 A1 111.559679 111.554124 111.546505 111.538978 111.508760 A2 110.933243 110.882047 110.837542 110.803500 110.782645 A3 111.321297 111.394127 111.468111 111.533516 111.605810 A4 107.730045 107.739762 107.741992 107.740248 107.739196 A5 107.597714 107.566253 107.534201 107.503620 107.475051 A6 107.508925 107.513713 107.520444 107.527562 107.534812 A7 113.579206 113.553517 113.552781 113.538245 113.564258 A8 108.550888 108.443076 108.362820 108.315244 108.293783 A9 109.470114 109.627169 109.762273 109.873221 109.949043 A10 109.732663 109.655338 109.562134 109.480872 109.376339 A11 109.439293 109.461999 109.464481 109.460770 109.443765 A12 105.771252 105.805771 105.844071 105.882845 105.924061 A13 113.579632 113.553626 113.551712 113.531846 113.559920 A14 109.438593 109.460866 109.468884 109.461420 109.445981 A15 109.730264 109.655659 109.560186 109.481345 109.384925 A16 109.469201 109.626091 109.763252 109.875561 109.951248 A17 108.553031 108.444675 108.361676 108.316459 108.288989 A18 105.772794 105.805987 105.842744 105.885170 105.920189 A19 111.558584 111.556563 111.548265 111.538375 111.513550 A20 110.933533 110.882063 110.838410 110.800651 110.781241 A21 111.321632 111.392904 111.465147 111.532524 111.603721 A22 107.731126 107.738388 107.741872 107.742989 107.736115 A23 107.597448 107.566304 107.534781 107.504891 107.477375 A24 107.508615 107.513713 107.520333 107.528278 107.534148 D1 178.479096 178.295992 178.200597 178.113122 178.181866 D2 -59.173792 -59.551518 -59.824521 -60.059528 -60.122258 D3 55.832747 55.520986 55.321601 55.165829 55.180951 D4 -61.406818 -61.616051 -61.743848 -61.861565 -61.828356 D5 60.940294 60.536439 60.231034 59.965786 59.867519 D6 175.946833 175.608944 175.377156 175.191143 175.170728 D7 58.268642 58.079517 57.979456 57.891253 57.967571 D8 -179.384245 -179.767993 179.954338 179.718603 179.663446 D9 -64.377707 -64.695488 -64.899539 -65.056040 -65.033345 D10 -108.000043 -104.400053 -100.799839 -97.199964 -93.599835 D11 14.661888 18.463695 22.246628 25.972805 29.679600 D12 130.307517 134.119808 137.897673 141.626258 145.312300 D13 130.308817 134.122177 137.894060 141.623829 145.309425 D14 -107.029252 -103.014074 -99.059472 -95.203403 -91.411140 D15 8.616377 12.642038 16.591573 20.450051 24.221560 D16 14.663293 18.465864 22.242807 25.973798 29.678134 D17 137.325224 141.329612 145.289275 149.146566 152.957569 D18 -107.029147 -103.014276 -99.059680 -95.199981 -91.409730 D19 178.487265 178.306089 178.206675 178.101697 178.176039 D20 -61.397817 -61.606049 -61.736159 -61.871849 -61.835838 D21 58.277668 58.088721 57.985623 57.879302 57.956917 D22 55.842205 55.533284 55.321972 55.156358 55.173669 D23 175.957123 175.621146 175.379138 175.182812 175.161793 D24 -64.367392 -64.684084 -64.899080 -65.066038 -65.045452 D25 -59.166849 -59.539779 -59.822464 -60.073699 -60.123437 D26 60.948069 60.548083 60.234702 59.952755 59.864686 D27 -179.376447 -179.757147 179.956484 179.703906 179.657441 76 77 78 79 80 Eigenvalues -- -0.506108 -0.506492 -0.506841 -0.507139 -0.507376 R1 1.531058 1.530972 1.531042 1.531018 1.530970 R2 1.092816 1.092817 1.092761 1.092725 1.092707 R3 1.093305 1.093376 1.093460 1.093581 1.093707 R4 1.093788 1.093601 1.093392 1.093155 1.092902 R5 1.540190 1.538860 1.537649 1.536624 1.535815 R6 1.094630 1.094825 1.094827 1.094911 1.094959 R7 1.095199 1.095328 1.095545 1.095730 1.095900 R8 1.531044 1.531109 1.531044 1.531008 1.530950 R9 1.095205 1.095322 1.095544 1.095721 1.095917 R10 1.094637 1.094761 1.094835 1.094899 1.094966 R11 1.092824 1.092780 1.092757 1.092736 1.092693 R12 1.093303 1.093379 1.093464 1.093578 1.093713 R13 1.093799 1.093567 1.093385 1.093141 1.092895 A1 111.486275 111.416134 111.382588 111.319658 111.251711 A2 110.767846 110.780398 110.786797 110.813730 110.859740 A3 111.668827 111.756007 111.811042 111.871929 111.919343 A4 107.728701 107.704024 107.695139 107.675748 107.652292 A5 107.450078 107.422233 107.400642 107.381472 107.362007 A6 107.543007 107.564146 107.564938 107.576894 107.592468 A7 113.598311 113.660870 113.771187 113.896595 114.041612 A8 108.304396 108.330974 108.384308 108.455548 108.550393 A9 109.997224 109.973160 109.971635 109.911144 109.809262 A10 109.289623 109.207779 109.075480 108.975558 108.855106 A11 109.404540 109.381492 109.326325 109.267437 109.228987 A12 105.956744 105.994992 106.013968 106.029922 106.042512 A13 113.595567 113.689835 113.771393 113.892102 114.045755 A14 109.417744 109.323850 109.325904 109.284069 109.207784 A15 109.286631 109.198274 109.077459 108.962301 108.869284 A16 109.994759 109.980837 109.972436 109.906003 109.817398 A17 108.300218 108.365597 108.384542 108.459575 108.550618 A18 105.955792 105.989393 106.010950 106.032379 106.036570 A19 111.482998 111.443983 111.386751 111.320528 111.254991 A20 110.771244 110.762607 110.787202 110.818472 110.855750 A21 111.670661 111.738440 111.805640 111.866617 111.913392 A22 107.726795 107.712894 107.695094 107.674178 107.654598 A23 107.449492 107.428047 107.402521 107.380413 107.368992 A24 107.543426 107.557417 107.563989 107.579217 107.590280 D1 178.267158 178.591901 179.023825 179.645665 -179.594639 D2 -60.117441 -59.836786 -59.462575 -58.833986 -58.063137 D3 55.256587 55.584770 56.010690 56.665489 57.449136 D4 -61.781249 -61.525798 -61.123032 -60.549310 -59.833456 D5 59.834153 60.045515 60.390568 60.971038 61.698045 D6 175.208180 175.467071 175.863833 176.470513 177.210319 D7 58.056937 58.405744 58.850646 59.498719 60.297778 D8 179.672339 179.977057 -179.635753 -178.980932 -178.170721 D9 -64.953634 -64.601387 -64.162489 -63.481457 -62.658447 D10 -89.999870 -86.399795 -82.799837 -79.199862 -75.599879 D11 33.340158 36.918014 40.566413 44.133730 47.669122 D12 148.944763 152.461495 156.069816 159.576155 163.023869 D13 148.935410 152.518456 156.071686 159.568678 163.037303 D14 -87.724562 -84.163734 -80.562064 -77.097730 -73.693695 D15 27.880043 31.379746 34.941340 38.344695 41.661052 D16 33.335348 36.931054 40.565542 44.130979 47.671730 D17 156.675376 160.248864 163.931792 167.464572 170.940731 D18 -87.720019 -84.207656 -80.564805 -77.093004 -73.704522 D19 178.258189 178.549303 179.000039 179.631773 -179.639775 D20 -61.792519 -61.550664 -61.143846 -60.561441 -59.876174 D21 58.049713 58.348565 58.825292 59.489213 60.245528 D22 55.234208 55.590878 55.986698 56.636979 57.422567 D23 175.183500 175.490911 175.842812 176.443765 177.186168 D24 -64.974267 -64.609860 -64.188050 -63.505581 -62.692129 D25 -60.135019 -59.847540 -59.483529 -58.864897 -58.087161 D26 59.814274 60.052493 60.372586 60.941889 61.676440 D27 179.656506 179.951722 -179.658277 -179.007457 -178.201858 81 82 83 84 85 Eigenvalues -- -0.507546 -0.507643 -0.507661 -0.507596 -0.507446 R1 1.530892 1.530852 1.530771 1.530720 1.530668 R2 1.092680 1.092661 1.092643 1.092630 1.092627 R3 1.093845 1.094002 1.094134 1.094273 1.094379 R4 1.092658 1.092434 1.092236 1.092060 1.091911 R5 1.535216 1.534843 1.534748 1.534870 1.535285 R6 1.094990 1.094998 1.094962 1.094907 1.094821 R7 1.096081 1.096226 1.096378 1.096492 1.096573 R8 1.530877 1.530809 1.530744 1.530683 1.530640 R9 1.096079 1.096238 1.096368 1.096481 1.096576 R10 1.095000 1.094997 1.094967 1.094910 1.094826 R11 1.092691 1.092664 1.092644 1.092642 1.092615 R12 1.093848 1.093995 1.094135 1.094264 1.094385 R13 1.092659 1.092428 1.092241 1.092063 1.091922 A1 111.181760 111.116125 111.053384 110.992541 110.934139 A2 110.910937 110.978380 111.053524 111.137083 111.229523 A3 111.950350 111.964016 111.956815 111.937656 111.906169 A4 107.636054 107.612808 107.594829 107.574486 107.551603 A5 107.354915 107.348221 107.353688 107.364676 107.378942 A6 107.602465 107.615533 107.622134 107.627288 107.632742 A7 114.195449 114.333008 114.475678 114.602480 114.738071 A8 108.659179 108.786657 108.927401 109.076145 109.224947 A9 109.690872 109.543425 109.372769 109.186090 108.982778 A10 108.768717 108.688538 108.640271 108.610536 108.602922 A11 109.159896 109.116692 109.052586 109.000508 108.939518 A12 106.044730 106.042143 106.032643 106.016602 105.993242 A13 114.188873 114.335351 114.473682 114.604767 114.738812 A14 109.174269 109.102438 109.059684 108.994503 108.941931 A15 108.763235 108.696149 108.631164 108.608506 108.598111 A16 109.690362 109.547721 109.375942 109.189073 108.986653 A17 108.658109 108.788550 108.928891 109.077480 109.224965 A18 106.044238 106.040032 106.031962 106.017964 105.990706 A19 111.180960 111.113863 111.051943 110.989969 110.931678 A20 110.913140 110.976236 111.051796 111.133914 111.226900 A21 111.949649 111.961917 111.957582 111.939854 111.908023 A22 107.632542 107.613200 107.594655 107.574111 107.554038 A23 107.355350 107.353343 107.355824 107.365473 107.382036 A24 107.604761 107.616937 107.622718 107.630607 107.630674 D1 -178.768913 -177.883560 -177.178694 -176.535847 -176.136621 D2 -57.165606 -56.196452 -55.351762 -54.548136 -53.951140 D3 58.345625 59.302203 60.120248 60.884469 61.423586 D4 -59.040399 -58.182976 -57.492486 -56.860277 -56.467513 D5 62.562909 63.504132 64.334446 65.127434 65.717968 D6 178.074140 179.002787 179.806456 -179.439961 -178.907307 D7 61.159695 62.089545 62.835515 63.519112 63.961413 D8 -177.236998 -176.223346 -175.337553 -174.493177 -173.853105 D9 -61.725767 -60.724691 -59.865543 -59.060572 -58.478380 D10 -71.999857 -68.399832 -64.799881 -61.199913 -57.599964 D11 51.179276 54.641893 58.082564 61.481012 64.870622 D12 166.467058 169.849529 173.222567 176.557437 179.881227 D13 166.457215 169.859199 173.216327 176.559208 179.878104 D14 -70.363652 -67.099076 -63.901228 -60.759867 -57.651311 D15 44.924130 48.108560 51.238775 54.316558 57.359295 D16 51.173623 54.645528 58.074396 61.480104 64.863203 D17 174.352756 177.687253 -179.043160 -175.838972 -172.666211 D18 -70.359462 -67.105110 -63.903157 -60.762546 -57.655606 D19 -178.758662 -177.925505 -177.139513 -176.531135 -176.079641 D20 -59.033637 -58.227346 -57.455624 -56.859842 -56.410836 D21 61.170421 62.044058 62.872448 63.523090 64.014900 D22 58.342154 59.273954 60.149127 60.893129 61.473935 D23 178.067179 178.972113 179.833015 -179.435578 -178.857261 D24 -61.728763 -60.756483 -59.838912 -59.052645 -58.431525 D25 -57.167616 -56.225580 -55.324631 -54.543469 -53.899907 D26 62.557409 63.472580 64.359257 65.127824 65.768897 D27 -177.238532 -176.256016 -175.312670 -174.489244 -173.805367 86 87 88 89 90 Eigenvalues -- -0.507206 -0.506879 -0.506467 -0.505978 -0.505421 R1 1.530633 1.530621 1.530619 1.530664 1.530717 R2 1.092611 1.092646 1.092610 1.092664 1.092647 R3 1.094476 1.094525 1.094563 1.094536 1.094510 R4 1.091785 1.091663 1.091590 1.091499 1.091452 R5 1.535963 1.536913 1.538177 1.539645 1.541338 R6 1.094717 1.094578 1.094449 1.094271 1.094129 R7 1.096650 1.096664 1.096674 1.096633 1.096546 R8 1.530607 1.530611 1.530645 1.530686 1.530804 R9 1.096633 1.096686 1.096654 1.096639 1.096544 R10 1.094714 1.094591 1.094430 1.094292 1.094112 R11 1.092639 1.092608 1.092641 1.092631 1.092675 R12 1.094461 1.094542 1.094548 1.094558 1.094493 R13 1.091787 1.091680 1.091592 1.091517 1.091460 A1 110.870037 110.804369 110.737710 110.662180 110.589320 A2 111.326735 111.430019 111.533734 111.640695 111.736707 A3 111.871416 111.838447 111.801691 111.779276 111.764706 A4 107.531563 107.500712 107.480612 107.447088 107.424647 A5 107.402513 107.418189 107.446059 107.460757 107.481659 A6 107.630527 107.640063 107.631503 107.639785 107.631467 A7 114.879877 115.028014 115.197074 115.371032 115.553374 A8 109.365352 109.492105 109.597647 109.674942 109.723587 A9 108.770629 108.547613 108.327241 108.113226 107.917055 A10 108.609346 108.633869 108.661386 108.700935 108.736378 A11 108.884151 108.824601 108.776234 108.723192 108.687730 A12 105.958864 105.927427 105.874854 105.831213 105.773938 A13 114.879776 115.031375 115.196542 115.373262 115.559576 A14 108.880487 108.828137 108.775904 108.731977 108.681696 A15 108.610064 108.633080 108.660096 108.696662 108.741726 A16 108.769390 108.551802 108.328160 108.114341 107.913034 A17 109.364773 109.488498 109.592978 109.670644 109.719096 A18 105.964209 105.919826 105.881471 105.827286 105.776573 A19 110.868966 110.803230 110.737537 110.662419 110.587208 A20 111.326322 111.426876 111.535157 111.635574 111.743334 A21 111.876084 111.842985 111.810210 111.787878 111.767995 A22 107.528333 107.506351 107.475704 107.452868 107.417643 A23 107.396159 107.422771 107.434835 107.462315 107.474200 A24 107.636619 107.629685 107.637055 107.628618 107.637395 D1 -175.877930 -175.862287 -176.019616 -176.309700 -176.741056 D2 -53.476035 -53.223787 -53.139497 -53.188309 -53.398413 D3 61.817615 61.978381 61.935752 61.758973 61.399540 D4 -56.212469 -56.211282 -56.370042 -56.682467 -57.127789 D5 66.189426 66.427218 66.510076 66.438925 66.214854 D6 -178.516924 -178.370614 -178.414674 -178.613793 -178.987193 D7 64.257279 64.319797 64.196896 63.954199 63.555229 D8 -173.340826 -173.041703 -172.922985 -172.924409 -173.102128 D9 -58.047176 -57.839536 -57.847736 -57.977127 -58.304176 D10 -54.000010 -50.400075 -46.800100 -43.200140 -39.600153 D11 68.238670 71.620323 75.003251 78.412879 81.840140 D12 -176.808303 -173.494606 -170.170305 -166.828545 -163.463937 D13 -176.808577 -173.497570 -170.177843 -166.836011 -163.461077 D14 -54.569897 -51.477172 -48.374491 -45.222992 -42.020784 D15 60.383130 63.407898 66.451952 69.535584 72.675139 D16 68.243155 71.609829 75.002673 78.403161 81.845745 D17 -169.518166 -166.369773 -163.193976 -159.983820 -156.713962 D18 -54.565138 -51.484702 -48.367532 -45.225244 -42.018039 D19 -175.882633 -175.812463 -175.967675 -176.295269 -176.725341 D20 -56.222230 -56.157183 -56.323469 -56.663959 -57.117967 D21 64.258241 64.361558 64.257497 63.960799 63.579616 D22 61.818703 62.018089 61.987786 61.759619 61.421962 D23 -178.520894 -178.326631 -178.368008 -178.609071 -178.970663 D24 -58.040423 -57.807891 -57.787042 -57.984313 -58.273080 D25 -53.480315 -53.175402 -53.093340 -53.181351 -53.374578 D26 66.180088 66.479878 66.550866 66.449959 66.232797 D27 -173.339441 -173.001381 -172.868168 -172.925283 -173.069620 91 92 93 94 95 Eigenvalues -- -0.504810 -0.504162 -0.503495 -0.502829 -0.502186 R1 1.530852 1.530959 1.531144 1.531324 1.531552 R2 1.092677 1.092696 1.092714 1.092732 1.092747 R3 1.094419 1.094308 1.094172 1.093989 1.093792 R4 1.091426 1.091408 1.091407 1.091427 1.091450 R5 1.543256 1.545283 1.547428 1.549578 1.551674 R6 1.093966 1.093808 1.093666 1.093537 1.093431 R7 1.096404 1.096229 1.096014 1.095764 1.095506 R8 1.530884 1.531050 1.531198 1.531396 1.531591 R9 1.096398 1.096244 1.096011 1.095772 1.095493 R10 1.093964 1.093805 1.093658 1.093535 1.093423 R11 1.092659 1.092696 1.092718 1.092726 1.092759 R12 1.094429 1.094311 1.094166 1.093991 1.093780 R13 1.091435 1.091416 1.091411 1.091430 1.091474 A1 110.515485 110.445987 110.374237 110.311243 110.250791 A2 111.838506 111.921176 111.999736 112.062996 112.108668 A3 111.753018 111.750790 111.760478 111.778161 111.808552 A4 107.393205 107.371075 107.346993 107.325299 107.311755 A5 107.490591 107.503343 107.509605 107.509391 107.505839 A6 107.635538 107.632333 107.631419 107.632997 107.632290 A7 115.745931 115.920353 116.105995 116.277387 116.436641 A8 109.738903 109.718089 109.663150 109.572954 109.446425 A9 107.735560 107.592136 107.474824 107.397951 107.363571 A10 108.779925 108.821532 108.865639 108.895027 108.917992 A11 108.649356 108.626576 108.601970 108.595722 108.603168 A12 105.718483 105.667613 105.611209 105.563233 105.515896 A13 115.740029 115.926547 116.100880 116.281296 116.436143 A14 108.654041 108.624706 108.601633 108.594045 108.591012 A15 108.778466 108.827104 108.871909 108.899209 108.927503 A16 107.738397 107.584074 107.471646 107.391286 107.362416 A17 109.737320 109.717857 109.662710 109.573707 109.445641 A18 105.720756 105.665007 105.614658 105.562058 105.521270 A19 110.517756 110.442795 110.376127 110.310791 110.254720 A20 111.834168 111.925075 112.003123 112.065812 112.115598 A21 111.753441 111.751488 111.755360 111.776276 111.802031 A22 107.396409 107.369534 107.344801 107.324755 107.305816 A23 107.494131 107.503597 107.510796 107.510654 107.504864 A24 107.630685 107.632068 107.632263 107.631786 107.634522 D1 -177.231446 -177.781671 -178.378257 -178.973170 -179.460049 D2 -53.674261 -54.054387 -54.496421 -54.996442 -55.436867 D3 60.967539 60.439242 59.839851 59.196919 58.619303 D4 -57.640520 -58.211157 -58.834973 -59.458339 -59.973258 D5 65.916665 65.516126 65.046863 64.518389 64.049924 D6 -179.441535 180.009755 179.383134 178.711749 178.106094 D7 63.110964 62.592797 62.030081 61.466073 61.004315 D8 -173.331850 -173.679920 -174.088083 -174.557199 -174.972503 D9 -58.690050 -59.186291 -59.751811 -60.363839 -60.916333 D10 -36.000176 -32.400113 -28.800150 -25.200156 -21.600174 D11 85.315107 88.819262 92.374358 95.987736 99.654823 D12 -160.050108 -156.601652 -153.094623 -149.533000 -145.900800 D13 -160.057747 -156.592797 -153.093860 -149.525570 -145.894284 D14 -38.742465 -35.373422 -31.919352 -28.337679 -24.639287 D15 75.892320 79.205664 82.611667 86.141585 89.805090 D16 85.311858 88.826985 92.382311 95.995089 99.666243 D17 -153.372860 -149.953640 -146.443181 -142.817020 -139.078760 D18 -38.738074 -35.374554 -31.912162 -28.337756 -24.634383 D19 -177.263156 -177.823903 -178.429118 -179.018958 -179.568610 D20 -57.669511 -58.254926 -58.885105 -59.503276 -60.082130 D21 63.072981 62.551927 61.979801 61.420226 60.898596 D22 60.931555 60.401458 59.795326 59.155847 58.527865 D23 -179.474799 179.970435 179.339339 178.671528 178.014345 D24 -58.732307 -59.222712 -59.795756 -60.404969 -61.004930 D25 -53.713648 -54.084641 -54.543082 -55.032975 -55.533607 D26 65.879998 65.484336 65.000932 64.482706 63.952873 D27 -173.377510 -173.708810 -174.134163 -174.593791 -175.066401 96 97 98 99 100 Eigenvalues -- -0.501588 -0.501057 -0.500615 -0.500282 -0.500075 R1 1.531759 1.531958 1.532132 1.532277 1.532355 R2 1.092765 1.092779 1.092790 1.092802 1.092809 R3 1.093558 1.093309 1.093046 1.092781 1.092522 R4 1.091527 1.091618 1.091736 1.091886 1.092065 R5 1.553695 1.555483 1.557010 1.558192 1.558945 R6 1.093359 1.093328 1.093348 1.093410 1.093536 R7 1.095177 1.094862 1.094549 1.094234 1.093958 R8 1.531814 1.532016 1.532190 1.532336 1.532411 R9 1.095178 1.094862 1.094554 1.094234 1.093957 R10 1.093360 1.093331 1.093347 1.093411 1.093540 R11 1.092763 1.092777 1.092788 1.092801 1.092807 R12 1.093563 1.093317 1.093056 1.092791 1.092531 R13 1.091537 1.091630 1.091748 1.091897 1.092077 A1 110.206268 110.167629 110.135281 110.113051 110.096828 A2 112.144005 112.159010 112.160773 112.145786 112.118261 A3 111.836121 111.877420 111.925992 111.977760 112.032765 A4 107.299392 107.296126 107.299838 107.312031 107.334323 A5 107.495301 107.478630 107.453742 107.425601 107.389421 A6 107.634491 107.634587 107.635598 107.635299 107.636576 A7 116.570866 116.689401 116.788622 116.854260 116.902008 A8 109.285401 109.094258 108.877964 108.635879 108.385793 A9 107.379568 107.444573 107.557424 107.713512 107.909615 A10 108.940823 108.942498 108.930081 108.913907 108.873673 A11 108.612743 108.638607 108.673618 108.721322 108.776219 A12 105.479815 105.448347 105.421024 105.404946 105.393013 A13 116.574981 116.694378 116.794913 116.863060 116.912508 A14 108.613737 108.642163 108.678790 108.722256 108.775878 A15 108.942296 108.943625 108.930280 108.914457 108.873583 A16 107.375388 107.439956 107.552680 107.709591 107.905478 A17 109.283209 109.090040 108.872344 108.629243 108.379638 A18 105.479105 105.446894 105.418911 105.404327 105.392153 A19 110.205581 110.165260 110.131122 110.110539 110.093523 A20 112.147203 112.162478 112.164014 112.149331 112.122783 A21 111.839233 111.883798 111.934210 111.984707 112.038145 A22 107.298029 107.294445 107.298497 107.309690 107.331799 A23 107.493109 107.474816 107.449768 107.421748 107.386706 A24 107.632005 107.631997 107.632984 107.632850 107.634643 D1 -179.936254 179.744363 179.585173 179.592333 179.811275 D2 -55.915191 -56.302925 -56.585428 -56.753177 -56.760595 D3 58.026752 57.540952 57.177293 56.950287 56.903818 D4 -60.472049 -60.811855 -60.987041 -60.989244 -60.771020 D5 63.549013 63.140857 62.842357 62.665245 62.657110 D6 177.490957 176.984734 176.605079 176.368709 176.321523 D7 60.553221 60.253838 60.116093 60.139978 60.379664 D8 -175.425716 -175.793450 -176.054508 -176.205532 -176.192205 D9 -61.483772 -61.949573 -62.291787 -62.502068 -62.527792 D10 -18.000187 -14.400198 -10.800162 -7.200188 -3.600173 D11 103.386654 107.178379 111.028308 114.920652 118.861260 D12 -142.198940 -138.429491 -134.600227 -130.710424 -126.777374 D13 -142.197555 -138.430487 -134.602917 -130.712335 -126.777946 D14 -20.810715 -16.851910 -12.774447 -8.591495 -4.316514 D15 93.603691 97.540220 101.597018 105.777429 110.044852 D16 103.388501 107.178143 111.025968 114.918795 118.859444 D17 -135.224659 -131.243279 -127.145562 -122.960365 -118.679124 D18 -20.810252 -16.851149 -12.774097 -8.591441 -4.317758 D19 -179.940648 179.765430 179.624149 179.610747 179.815001 D20 -60.476540 -60.792245 -60.950452 -60.973168 -60.769761 D21 60.550023 60.277148 60.157523 60.160419 60.385538 D22 58.021534 57.557581 57.208865 56.964432 56.903874 D23 177.485643 176.999905 176.634264 176.380517 176.319111 D24 -61.487795 -61.930702 -62.257761 -62.485895 -62.525589 D25 -55.916307 -56.280114 -56.546169 -56.733020 -56.754383 D26 63.547802 63.162210 62.879230 62.683064 62.660854 D27 -175.425636 -175.768397 -176.012795 -176.183348 -176.183846 101 Eigenvalues -- -0.500004 R1 1.532399 R2 1.092810 R3 1.092281 R4 1.092280 R5 1.559167 R6 1.093723 R7 1.093725 R8 1.532455 R9 1.093727 R10 1.093725 R11 1.092809 R12 1.092291 R13 1.092291 A1 110.093767 A2 112.078513 A3 112.079032 A4 107.360009 A5 107.360498 A6 107.636002 A7 116.913711 A8 108.139344 A9 108.142351 A10 108.827121 A11 108.827633 A12 105.389502 A13 116.924484 A14 108.827321 A15 108.827042 A16 108.137278 A17 108.134210 A18 105.388154 A19 110.090485 A20 112.083678 A21 112.083667 A22 107.357369 A23 107.357831 A24 107.634217 D1 179.992384 D2 -56.836272 D3 56.817890 D4 -60.585417 D5 62.585927 D6 176.240089 D7 60.569232 D8 -176.259424 D9 -62.605262 D10 -0.000096 D11 122.822443 D12 -122.818293 D13 -122.817339 D14 0.005199 D15 114.364463 D16 122.821598 D17 -114.355864 D18 0.003400 D19 179.993492 D20 -60.586487 D21 60.572897 D22 56.815785 D23 176.235805 D24 -62.604811 D25 -56.831691 D26 62.588329 D27 -176.252287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568685 0.004524 1.060152 2 6 0 0.609882 0.002399 0.080752 3 6 0 2.041245 -0.002391 0.698958 4 6 0 2.136530 -0.004527 2.228447 5 1 0 3.184194 -0.007977 2.539286 6 1 0 1.668435 0.877944 2.670296 7 1 0 1.663255 -0.885303 2.668155 8 1 0 -1.513365 0.007994 0.510787 9 1 0 -0.569220 -0.877968 1.703802 10 1 0 -0.564099 0.885283 1.706154 11 1 0 2.585309 -0.873410 0.322715 12 1 0 2.590183 0.866505 0.324898 13 1 0 0.505854 -0.866500 -0.575314 14 1 0 0.510776 0.873428 -0.573252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532399 0.000000 3 C 2.634813 1.559167 0.000000 4 C 2.946724 2.635013 1.532455 0.000000 5 H 4.033868 3.559715 2.166372 1.092809 0.000000 6 H 2.891389 2.931356 2.190925 1.092291 1.760552 7 H 2.891198 2.931257 2.190924 1.092291 1.760557 8 H 1.092810 2.166366 3.559602 4.033888 5.116847 9 H 1.092281 2.190803 2.931019 2.891234 3.942464 10 H 1.092280 2.190809 2.930908 2.891012 3.942298 11 H 3.355929 2.174373 1.093727 2.142002 2.453736 12 H 3.355899 2.174369 1.093725 2.141961 2.453789 13 H 2.141977 1.093723 2.174368 3.356066 4.196581 14 H 2.142018 1.093725 2.174376 3.356099 4.196657 6 7 8 9 10 6 H 0.000000 7 H 1.763256 0.000000 8 H 3.942606 3.942478 0.000000 9 H 3.004069 2.431866 1.760576 0.000000 10 H 2.431837 3.003586 1.760580 1.763259 0.000000 11 H 3.069044 2.520201 4.196591 3.443613 3.863375 12 H 2.520048 3.069020 4.196511 3.863469 3.443503 13 H 3.863763 3.443839 2.453896 2.519978 3.068980 14 H 3.443951 3.863686 2.453827 3.068999 2.520156 11 12 13 14 11 H 0.000000 12 H 1.739923 0.000000 13 H 2.265091 2.856241 0.000000 14 H 2.856201 2.265095 1.739936 0.000000 Symmetry turned off by external request. Stoichiometry C4H10 Framework group C1[X(C4H10)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0420324 5.1996915 3.9858573 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.16231 -10.16212 -10.15478 -10.15476 -0.79013 Alpha occ. eigenvalues -- -0.72060 -0.64560 -0.56157 -0.46648 -0.44995 Alpha occ. eigenvalues -- -0.41015 -0.39326 -0.37852 -0.36691 -0.33123 Alpha occ. eigenvalues -- -0.32549 -0.31042 Alpha virt. eigenvalues -- 0.00453 0.02348 0.02813 0.03792 0.05090 Alpha virt. eigenvalues -- 0.06920 0.07091 0.07114 0.07684 0.10387 Alpha virt. eigenvalues -- 0.10495 0.11451 0.11770 0.13239 0.13532 Alpha virt. eigenvalues -- 0.15541 0.15784 0.17034 0.17256 0.20472 Alpha virt. eigenvalues -- 0.20781 0.21662 0.24236 0.24507 0.26410 Alpha virt. eigenvalues -- 0.28046 0.29256 0.30646 0.32638 0.38750 Alpha virt. eigenvalues -- 0.39188 0.40147 0.44901 0.45565 0.46279 Alpha virt. eigenvalues -- 0.49243 0.51770 0.52799 0.52975 0.54396 Alpha virt. eigenvalues -- 0.55150 0.56166 0.58060 0.60900 0.63100 Alpha virt. eigenvalues -- 0.63124 0.65379 0.66572 0.67377 0.67708 Alpha virt. eigenvalues -- 0.73326 0.73909 0.75776 0.77036 0.81051 Alpha virt. eigenvalues -- 0.86969 0.89842 0.90172 0.96890 0.98052 Alpha virt. eigenvalues -- 0.99331 1.00183 1.10474 1.16694 1.18214 Alpha virt. eigenvalues -- 1.18898 1.20375 1.21617 1.24931 1.25451 Alpha virt. eigenvalues -- 1.28262 1.33594 1.36018 1.43289 1.46477 Alpha virt. eigenvalues -- 1.49839 1.53126 1.63820 1.72299 1.74226 Alpha virt. eigenvalues -- 1.76678 1.78601 1.81026 1.82130 1.90210 Alpha virt. eigenvalues -- 1.94996 1.97688 2.02759 2.08128 2.13121 Alpha virt. eigenvalues -- 2.16939 2.20647 2.22993 2.25425 2.26757 Alpha virt. eigenvalues -- 2.32262 2.33583 2.37517 2.37904 2.41603 Alpha virt. eigenvalues -- 2.42031 2.44252 2.44895 2.50113 2.55804 Alpha virt. eigenvalues -- 2.59694 2.67286 2.69223 2.72905 2.76395 Alpha virt. eigenvalues -- 2.77183 2.78428 2.83208 2.85477 2.90878 Alpha virt. eigenvalues -- 2.92029 3.12934 3.15887 3.20059 3.22927 Alpha virt. eigenvalues -- 3.26847 3.28530 3.30667 3.35948 3.38741 Alpha virt. eigenvalues -- 3.40608 3.47781 3.49348 3.52851 3.53471 Alpha virt. eigenvalues -- 3.57173 3.60172 3.64613 3.64699 3.68046 Alpha virt. eigenvalues -- 3.71901 3.86334 3.88624 4.16733 4.20977 Alpha virt. eigenvalues -- 4.22631 4.25614 4.26804 4.38753 4.39066 Alpha virt. eigenvalues -- 4.41688 4.58821 23.88752 23.95113 23.98475 Alpha virt. eigenvalues -- 24.06234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181855 0.140118 0.055979 -0.127175 0.006228 -0.008781 2 C 0.140118 5.068250 0.195720 0.056033 0.003081 0.010798 3 C 0.055979 0.195720 5.068168 0.140125 -0.012777 -0.074093 4 C -0.127175 0.056033 0.140125 5.181929 0.383143 0.443583 5 H 0.006228 0.003081 -0.012777 0.383143 0.579127 -0.029952 6 H -0.008781 0.010798 -0.074093 0.443583 -0.029952 0.584006 7 H -0.008777 0.010798 -0.074104 0.443584 -0.029952 -0.037698 8 H 0.383142 -0.012784 0.003088 0.006227 -0.000011 0.000037 9 H 0.443589 -0.074093 0.010788 -0.008777 0.000037 -0.000195 10 H 0.443589 -0.074102 0.010787 -0.008774 0.000037 -0.000897 11 H 0.006304 -0.048559 0.434683 -0.047662 -0.006280 0.008903 12 H 0.006307 -0.048572 0.434700 -0.047674 -0.006276 -0.007109 13 H -0.047666 0.434709 -0.048580 0.006304 -0.000181 -0.000455 14 H -0.047653 0.434689 -0.048564 0.006301 -0.000181 0.000391 7 8 9 10 11 12 1 C -0.008777 0.383142 0.443589 0.443589 0.006304 0.006307 2 C 0.010798 -0.012784 -0.074093 -0.074102 -0.048559 -0.048572 3 C -0.074104 0.003088 0.010788 0.010787 0.434683 0.434700 4 C 0.443584 0.006227 -0.008777 -0.008774 -0.047662 -0.047674 5 H -0.029952 -0.000011 0.000037 0.000037 -0.006280 -0.006276 6 H -0.037698 0.000037 -0.000195 -0.000897 0.008903 -0.007109 7 H 0.584009 0.000037 -0.000897 -0.000197 -0.007104 0.008903 8 H 0.000037 0.579130 -0.029951 -0.029951 -0.000181 -0.000181 9 H -0.000897 -0.029951 0.584012 -0.037698 0.000391 -0.000455 10 H -0.000197 -0.029951 -0.037698 0.584016 -0.000455 0.000391 11 H -0.007104 -0.000181 0.000391 -0.000455 0.624745 -0.045588 12 H 0.008903 -0.000181 -0.000455 0.000391 -0.045588 0.624747 13 H 0.000391 -0.006274 -0.007111 0.008904 -0.018546 0.006230 14 H -0.000455 -0.006278 0.008903 -0.007105 0.006230 -0.018546 13 14 1 C -0.047666 -0.047653 2 C 0.434709 0.434689 3 C -0.048580 -0.048564 4 C 0.006304 0.006301 5 H -0.000181 -0.000181 6 H -0.000455 0.000391 7 H 0.000391 -0.000455 8 H -0.006274 -0.006278 9 H -0.007111 0.008903 10 H 0.008904 -0.007105 11 H -0.018546 0.006230 12 H 0.006230 -0.018546 13 H 0.624743 -0.045592 14 H -0.045592 0.624741 Mulliken charges: 1 1 C -0.427060 2 C -0.096087 3 C -0.095920 4 C -0.427169 5 H 0.113958 6 H 0.111464 7 H 0.111461 8 H 0.113952 9 H 0.111458 10 H 0.111454 11 H 0.093120 12 H 0.093124 13 H 0.093124 14 H 0.093120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090196 2 C 0.090157 3 C 0.090324 4 C -0.090285 Electronic spatial extent (au): = 644.3042 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0353 Y= -0.0000 Z= -0.0815 Tot= 0.0888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0417 YY= -28.1604 ZZ= -29.4627 XY= 0.0026 XZ= 0.0462 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1534 YY= 0.7279 ZZ= -0.5744 XY= 0.0026 XZ= 0.0462 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.4706 YYY= -0.0001 ZZZ= -93.4622 XYY= -29.2444 XXY= 0.0027 XXZ= -31.0716 XZZ= -31.0267 YZZ= 0.0051 YYZ= -29.7020 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.1636 YYYY= -59.4224 ZZZZ= -386.4815 XXXY= 0.3552 XXXZ= -121.3988 YYYX= 0.3866 YYYZ= 0.1671 ZZZX= -130.6987 ZZZY= 0.1922 XXYY= -90.7488 XXZZ= -146.7965 YYZZ= -69.5489 XXYZ= 0.0392 YYXZ= -42.6100 ZZXY= 0.1429 N-N= 1.321580635180D+02 E-N=-6.305696616255D+02 KE= 1.576612195644D+02 B after Tr= -0.908709 0.007994 2.104391 Rot= -0.000003 0.918054 -0.001541 0.396452 Ang= 180.00 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,3,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,8,D10,0 H,2,B13,1,A12,8,D11,0 Variables: B1=1.53239912 B2=1.55916688 B3=1.53245542 B4=1.09280867 B5=1.09229121 B6=1.09229086 B7=1.09281047 B8=1.09228103 B9=1.09228012 B10=1.09372659 B11=1.09372539 B12=1.09372321 B13=1.09372532 A1=116.91371105 A2=116.92448439 A3=110.09048521 A4=112.08367781 A5=112.08366714 A6=110.09376661 A7=112.07851257 A8=112.07903184 A9=108.13727758 A10=108.13420965 A11=108.13934401 A12=108.14235064 D1=-0.00009568 D2=179.99349209 D3=-60.58648736 D4=60.5728967 D5=179.99238402 D6=-60.58541732 D7=60.56923231 D8=56.81578465 D9=-56.83169138 D10=-56.83627202 D11=56.81788994 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C4H10\ESSELMAN\06-Mar-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C4H10 buta ne C2h\\0,1\C,-0.5686848802,0.0045236072,1.0601516566\C,0.6098817931,0 .0023990706,0.0807522767\C,2.0412448331,-0.0023911878,0.698957944\C,2. 1365303793,-0.0045273887,2.2284466502\H,3.1841935384,-0.0079771588,2.5 392855002\H,1.6684347458,0.8779441234,2.6702957231\H,1.6632550504,-0.8 853031822,2.6681554049\H,-1.5133653502,0.0079943524,0.5107870349\H,-0. 5692195663,-0.8779678751,1.7038024558\H,-0.5640987002,0.8852825361,1.7 061536126\H,2.58530895,-0.8734097564,0.3227149989\H,2.5901832513,0.866 5050512,0.3248975723\H,0.5058543589,-0.8664999314,-0.5753142385\H,0.51 07759709,0.8734277395,-0.5732524439\\Version=ES64L-G16RevC.01\HF=-158. 500004,-158.5000747,-158.500282,-158.500615,-158.5010569,-158.5015876, -158.5021858,-158.5028292,-158.5034952,-158.5041622,-158.5048101,-158. 5054208,-158.5059775,-158.506467,-158.506879,-158.5072065,-158.5074457 ,-158.5075965,-158.5076612,-158.5076426,-158.5075457,-158.5073763,-158 .5071391,-158.506841,-158.5064925,-158.5061077,-158.5057037,-158.50530 04,-158.5049174,-158.5045733,-158.5042856,-158.5040686,-158.5039328,-1 58.5038853,-158.5039299,-158.5040653,-158.5042866,-158.5045855,-158.50 49505,-158.5053676,-158.505821,-158.5062942,-158.5067711,-158.5072353, -158.5076715,-158.5080654,-158.5084044,-158.5086783,-158.5088796,-158. 5090028,-158.5090443,-158.5090028,-158.5088796,-158.5086783,-158.50840 44,-158.5080654,-158.5076716,-158.5072353,-158.5067711,-158.5062943,-1 58.505821,-158.5053676,-158.5049505,-158.5045855,-158.5042866,-158.504 0653,-158.5039299,-158.5038854,-158.5039328,-158.5040685,-158.5042856, -158.5045733,-158.5049174,-158.5053004,-158.5057038,-158.5061077,-158. 5064923,-158.506841,-158.5071391,-158.5073763,-158.5075457,-158.507642 6,-158.5076611,-158.5075964,-158.5074456,-158.5072064,-158.506879,-158 .5064671,-158.5059776,-158.5054208,-158.5048102,-158.5041622,-158.5034 953,-158.5028293,-158.5021859,-158.5015877,-158.501057,-158.5006151,-1 58.5002821,-158.5000747,-158.5000043\RMSD=2.517e-09,1.669e-09,4.055e-0 9,8.509e-09,3.737e-09,3.626e-09,6.819e-09,3.047e-09,4.605e-09,4.579e-0 9,7.756e-09,9.680e-09,9.749e-09,9.186e-09,8.702e-09,1.410e-09,5.575e-0 9,3.778e-09,4.812e-09,2.108e-09,1.552e-09,4.766e-09,2.847e-09,6.615e-0 9,7.318e-09,3.000e-09,8.846e-09,7.260e-09,2.457e-09,5.311e-09,7.285e-0 9,4.424e-09,4.958e-09,7.872e-09,5.223e-09,4.468e-09,7.111e-09,7.790e-0 9,5.094e-09,2.126e-09,4.150e-09,9.982e-09,1.123e-09,1.119e-09,1.117e-0 9,7.813e-09,4.656e-09,6.586e-09,2.393e-09,2.047e-09,3.602e-09,6.913e-0 9,6.714e-09,5.177e-09,4.942e-09,3.861e-09,2.682e-09,3.243e-09,2.789e-0 9,2.454e-09,3.692e-09,2.527e-09,5.516e-09,5.199e-09,5.080e-09,3.109e-0 9,3.814e-09,6.398e-09,5.102e-09,5.121e-09,2.206e-09,7.954e-09,2.332e-0 9,3.645e-09,3.793e-09,3.807e-09,2.115e-09,4.492e-09,3.630e-09,3.759e-0 9,2.660e-09,3.318e-09,2.348e-09,2.677e-09,2.224e-09,2.685e-09,3.251e-0 9,3.438e-09,3.628e-09,2.921e-09,2.583e-09,4.290e-09,4.451e-09,2.671e-0 9,5.182e-09,7.129e-09,2.504e-09,5.170e-09,2.728e-09,2.229e-09,6.832e-0 9\PG=C01 [X(C4H10)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 3 hours 20 minutes 46.6 seconds. Elapsed time: 0 days 3 hours 21 minutes 10.4 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 6 18:06:35 2025.