Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379184/Gau-22415.inp" -scrdir="/scratch/webmo-13362/379184/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C4H11N (R)-2-aminobutane ------------------------ 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 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 N 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53935 B2 1.54293 B3 1.53541 B4 1.11474 B5 1.11437 B6 1.11403 B7 1.11614 B8 1.11639 B9 1.12027 B10 1.46731 B11 1.01992 B12 1.0201 B13 1.11452 B14 1.11433 B15 1.11419 A1 110.17785 A2 113.03106 A3 110.92764 A4 111.09382 A5 111.7211 A6 109.53775 A7 109.21324 A8 108.70062 A9 109.16252 A10 132.39071 A11 84.31954 A12 111.47346 A13 111.26185 A14 111.09741 D1 175.63311 D2 -177.58452 D3 -57.89118 D4 62.77693 D5 -62.22485 D6 54.82947 D7 119.0179 D8 -121.59295 D9 -124.01029 D10 -60.3896 D11 -178.20784 D12 -58.58901 D13 61.67179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 estimate D2E/DX2 ! ! R2 R(1,14) 1.1145 estimate D2E/DX2 ! ! R3 R(1,15) 1.1143 estimate D2E/DX2 ! ! R4 R(1,16) 1.1142 estimate D2E/DX2 ! ! R5 R(2,3) 1.5429 estimate D2E/DX2 ! ! R6 R(2,10) 1.1203 estimate D2E/DX2 ! ! R7 R(2,11) 1.4673 estimate D2E/DX2 ! ! R8 R(3,4) 1.5354 estimate D2E/DX2 ! ! R9 R(3,8) 1.1161 estimate D2E/DX2 ! ! R10 R(3,9) 1.1164 estimate D2E/DX2 ! ! R11 R(4,5) 1.1147 estimate D2E/DX2 ! ! R12 R(4,6) 1.1144 estimate D2E/DX2 ! ! R13 R(4,7) 1.114 estimate D2E/DX2 ! ! R14 R(11,12) 1.0199 estimate D2E/DX2 ! ! R15 R(11,13) 1.0201 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.4735 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.2619 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.0974 estimate D2E/DX2 ! ! A4 A(14,1,15) 107.2096 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.6929 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.9162 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1778 estimate D2E/DX2 ! ! A8 A(1,2,10) 108.7006 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.1625 estimate D2E/DX2 ! ! A10 A(3,2,10) 108.7041 estimate D2E/DX2 ! ! A11 A(3,2,11) 110.5643 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.5015 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.0311 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.5377 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.2132 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.3043 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.4382 estimate D2E/DX2 ! ! A18 A(8,3,9) 107.1405 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.9276 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.0938 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.7211 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.6455 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.2724 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.9931 estimate D2E/DX2 ! ! A25 A(2,11,12) 132.3907 estimate D2E/DX2 ! ! A26 A(2,11,13) 84.3195 estimate D2E/DX2 ! ! A27 A(12,11,13) 74.9412 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -178.2078 estimate D2E/DX2 ! ! D2 D(14,1,2,10) -59.1899 estimate D2E/DX2 ! ! D3 D(14,1,2,11) 60.1992 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -58.589 estimate D2E/DX2 ! ! D5 D(15,1,2,10) 60.4289 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 179.818 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 61.6718 estimate D2E/DX2 ! ! D8 D(16,1,2,10) -179.3103 estimate D2E/DX2 ! ! D9 D(16,1,2,11) -59.9212 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 175.6331 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -62.2248 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 54.8295 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 56.6173 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 178.7593 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -64.1863 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -63.611 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 58.531 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 175.5854 estimate D2E/DX2 ! ! D19 D(1,2,11,12) -124.0103 estimate D2E/DX2 ! ! D20 D(1,2,11,13) -60.3896 estimate D2E/DX2 ! ! D21 D(3,2,11,12) 114.6311 estimate D2E/DX2 ! ! D22 D(3,2,11,13) 178.2518 estimate D2E/DX2 ! ! D23 D(10,2,11,12) -5.1186 estimate D2E/DX2 ! ! D24 D(10,2,11,13) 58.5021 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -177.5845 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -57.8912 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 62.7769 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 60.1428 estimate D2E/DX2 ! ! D29 D(8,3,4,6) 179.8361 estimate D2E/DX2 ! ! D30 D(8,3,4,7) -59.4958 estimate D2E/DX2 ! ! D31 D(9,3,4,5) -56.3415 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 63.3518 estimate D2E/DX2 ! ! D33 D(9,3,4,7) -175.9801 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 85 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 1.539347 3 6 0 1.448236 0.000000 2.071559 4 6 0 1.526080 0.107592 3.601218 5 1 0 2.585996 0.148259 3.944088 6 1 0 1.017817 1.030265 3.964750 7 1 0 1.050151 -0.767032 4.100797 8 1 0 1.967674 -0.930679 1.740220 9 1 0 2.002534 0.861755 1.628315 10 1 0 -0.514735 0.927923 1.898532 11 7 0 -0.726105 -1.180592 2.020991 12 1 0 -1.525795 -1.288914 2.644694 13 1 0 -1.514116 -0.777249 1.514083 14 1 0 -1.036653 0.032436 -0.407994 15 1 0 0.541231 0.886296 -0.404092 16 1 0 0.493266 -0.915016 -0.401057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539347 0.000000 3 C 2.527596 1.542931 0.000000 4 C 3.912706 2.567452 1.535413 0.000000 5 H 4.718600 3.534421 2.196097 1.114736 0.000000 6 H 4.220976 2.824885 2.197926 1.114366 1.799319 7 H 4.302056 2.872660 2.205587 1.114026 1.794752 8 H 2.786803 2.185922 1.116138 2.176310 2.530507 9 H 2.721061 2.181898 1.116393 2.165207 2.492451 10 H 2.174952 1.120271 2.178127 2.781548 3.795617 11 N 2.450598 1.467313 2.474695 3.037906 4.053907 12 H 3.314175 2.282792 3.291602 3.489858 4.545406 13 H 2.277962 1.702146 3.112945 3.792343 4.855142 14 H 1.114523 2.206318 3.510542 4.758890 5.663711 15 H 1.114335 2.203499 2.781551 4.197478 4.861320 16 H 1.114187 2.201303 2.804113 4.258009 4.938659 6 7 8 9 10 6 H 0.000000 7 H 1.802728 0.000000 8 H 3.113850 2.537903 0.000000 9 H 2.541062 3.110168 1.796262 0.000000 10 H 2.574577 3.189312 3.105128 2.532596 0.000000 11 N 3.421601 2.766172 2.719878 3.430867 2.122619 12 H 3.686611 3.004678 3.626393 4.255292 2.548208 13 H 3.960247 3.642342 3.492497 3.881521 2.013498 14 H 4.933295 5.032205 3.816857 3.751131 2.528706 15 H 4.397118 4.825610 3.151859 2.503335 2.533550 16 H 4.808278 4.538579 2.599844 3.090817 3.114579 11 12 13 14 15 11 N 0.000000 12 H 1.019923 0.000000 13 H 1.020099 1.241056 0.000000 14 H 2.732736 3.362161 2.139612 0.000000 15 H 3.429168 4.277760 3.266684 1.794104 0.000000 16 H 2.724649 3.673283 2.777827 1.799547 1.801953 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.744299 -0.771449 0.003486 2 6 0 0.469468 0.036172 0.307038 3 6 0 -0.769252 -0.694868 -0.251343 4 6 0 -2.090006 0.000866 0.107904 5 1 0 -2.962138 -0.578471 -0.274703 6 1 0 -2.205821 0.095911 1.212153 7 1 0 -2.151644 1.021764 -0.333710 8 1 0 -0.685432 -0.776911 -1.361301 9 1 0 -0.796126 -1.734599 0.154330 10 1 0 0.360279 0.130889 1.417944 11 7 0 0.591964 1.371484 -0.288736 12 1 0 0.527185 2.309419 0.106641 13 1 0 1.404510 1.458416 0.321847 14 1 0 2.650037 -0.278179 0.425961 15 1 0 1.689680 -1.793499 0.444136 16 1 0 1.898668 -0.879456 -1.094657 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6094834 3.3800670 2.5903003 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5287427057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.85D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.727063958 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30307 -10.22438 -10.17968 -10.17646 -10.17206 Alpha occ. eigenvalues -- -0.90558 -0.76547 -0.71326 -0.62240 -0.56594 Alpha occ. eigenvalues -- -0.49236 -0.45143 -0.41883 -0.41154 -0.38250 Alpha occ. eigenvalues -- -0.36440 -0.35759 -0.33501 -0.33028 -0.29972 Alpha occ. eigenvalues -- -0.23442 Alpha virt. eigenvalues -- 0.06655 0.09919 0.11883 0.13139 0.13653 Alpha virt. eigenvalues -- 0.15614 0.17495 0.17787 0.18470 0.18692 Alpha virt. eigenvalues -- 0.20413 0.24817 0.25589 0.25975 0.28436 Alpha virt. eigenvalues -- 0.50265 0.50614 0.54436 0.57694 0.60457 Alpha virt. eigenvalues -- 0.61076 0.63544 0.64717 0.72932 0.73709 Alpha virt. eigenvalues -- 0.74903 0.77672 0.82454 0.83398 0.84904 Alpha virt. eigenvalues -- 0.87365 0.89584 0.89945 0.90923 0.91097 Alpha virt. eigenvalues -- 0.93567 0.94870 0.96561 0.97559 0.99928 Alpha virt. eigenvalues -- 1.04199 1.17991 1.23378 1.38986 1.41854 Alpha virt. eigenvalues -- 1.49411 1.56345 1.62061 1.67427 1.76431 Alpha virt. eigenvalues -- 1.81339 1.84100 1.88718 1.91698 1.94422 Alpha virt. eigenvalues -- 2.00284 2.01040 2.06503 2.12544 2.16049 Alpha virt. eigenvalues -- 2.23598 2.27111 2.31149 2.32453 2.37877 Alpha virt. eigenvalues -- 2.43148 2.51109 2.58786 2.67113 2.77794 Alpha virt. eigenvalues -- 2.79675 3.74534 4.14745 4.24505 4.38919 Alpha virt. eigenvalues -- 4.54895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.173174 0.374210 -0.044958 0.004548 -0.000136 0.000035 2 C 0.374210 4.861850 0.386247 -0.039711 0.004157 -0.004860 3 C -0.044958 0.386247 4.994091 0.368158 -0.027555 -0.036470 4 C 0.004548 -0.039711 0.368158 5.076927 0.370230 0.371540 5 H -0.000136 0.004157 -0.027555 0.370230 0.583951 -0.031113 6 H 0.000035 -0.004860 -0.036470 0.371540 -0.031113 0.593771 7 H 0.000100 -0.006682 -0.032779 0.375014 -0.030949 -0.030676 8 H -0.006742 -0.032752 0.364586 -0.037692 -0.002483 0.005016 9 H -0.002633 -0.036803 0.365444 -0.038673 -0.003338 -0.003676 10 H -0.058572 0.365952 -0.049695 -0.006575 -0.000046 0.006043 11 N -0.058573 0.270361 -0.063958 -0.001597 0.000004 -0.000330 12 H 0.007305 -0.015770 -0.000471 0.000667 0.000006 -0.000021 13 H -0.031151 -0.065404 0.013521 -0.000198 0.000001 -0.000073 14 H 0.359896 -0.029947 0.004461 -0.000168 0.000002 0.000001 15 H 0.353561 -0.024486 -0.004056 -0.000024 -0.000004 0.000005 16 H 0.363302 -0.029632 -0.006830 -0.000007 0.000000 0.000008 7 8 9 10 11 12 1 C 0.000100 -0.006742 -0.002633 -0.058572 -0.058573 0.007305 2 C -0.006682 -0.032752 -0.036803 0.365952 0.270361 -0.015770 3 C -0.032779 0.364586 0.365444 -0.049695 -0.063958 -0.000471 4 C 0.375014 -0.037692 -0.038673 -0.006575 -0.001597 0.000667 5 H -0.030949 -0.002483 -0.003338 -0.000046 0.000004 0.000006 6 H -0.030676 0.005016 -0.003676 0.006043 -0.000330 -0.000021 7 H 0.565640 -0.003717 0.005080 0.000240 0.006804 -0.000184 8 H -0.003717 0.597354 -0.034333 0.006430 0.000340 -0.000302 9 H 0.005080 -0.034333 0.622174 -0.001296 0.004354 -0.000082 10 H 0.000240 0.006430 -0.001296 0.691660 -0.055636 -0.005983 11 N 0.006804 0.000340 0.004354 -0.055636 7.084867 0.275701 12 H -0.000184 -0.000302 -0.000082 -0.005983 0.275701 0.512169 13 H -0.000364 0.000079 -0.000541 -0.003824 0.242289 -0.072816 14 H 0.000002 -0.000057 0.000010 -0.003418 -0.004308 -0.000129 15 H 0.000001 0.000289 0.003081 0.001014 0.004107 -0.000278 16 H 0.000008 0.005228 0.000014 0.005900 0.003356 -0.000256 13 14 15 16 1 C -0.031151 0.359896 0.353561 0.363302 2 C -0.065404 -0.029947 -0.024486 -0.029632 3 C 0.013521 0.004461 -0.004056 -0.006830 4 C -0.000198 -0.000168 -0.000024 -0.000007 5 H 0.000001 0.000002 -0.000004 0.000000 6 H -0.000073 0.000001 0.000005 0.000008 7 H -0.000364 0.000002 0.000001 0.000008 8 H 0.000079 -0.000057 0.000289 0.005228 9 H -0.000541 0.000010 0.003081 0.000014 10 H -0.003824 -0.003418 0.001014 0.005900 11 N 0.242289 -0.004308 0.004107 0.003356 12 H -0.072816 -0.000129 -0.000278 -0.000256 13 H 0.640786 0.009349 0.000713 -0.000071 14 H 0.009349 0.591131 -0.029424 -0.029263 15 H 0.000713 -0.029424 0.580173 -0.026115 16 H -0.000071 -0.029263 -0.026115 0.554071 Mulliken charges: 1 1 C -0.433367 2 C 0.023270 3 C -0.229737 4 C -0.442440 5 H 0.137275 6 H 0.130799 7 H 0.152461 8 H 0.138754 9 H 0.121218 10 H 0.107807 11 N -0.707782 12 H 0.300444 13 H 0.267702 14 H 0.131864 15 H 0.141443 16 H 0.160287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000227 2 C 0.131078 3 C 0.030236 4 C -0.021905 11 N -0.139636 Electronic spatial extent (au): = 546.4103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5167 Y= 0.1775 Z= 1.6525 Tot= 1.7405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9136 YY= -31.5210 ZZ= -35.2538 XY= 1.0328 XZ= 1.8695 YZ= 2.9724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3508 YY= 2.0418 ZZ= -1.6910 XY= 1.0328 XZ= 1.8695 YZ= 2.9724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5427 YYY= 12.3193 ZZZ= 0.7872 XYY= 3.5538 XXY= 2.0241 XXZ= 1.0405 XZZ= -0.2835 YZZ= -1.0725 YYZ= 5.0170 XYZ= 2.8973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.4768 YYYY= -170.9040 ZZZZ= -76.1414 XXXY= 8.3146 XXXZ= 6.0323 YYYX= 10.0237 YYYZ= 5.9383 ZZZX= -0.3584 ZZZY= 4.1533 XXYY= -108.4812 XXZZ= -90.6851 YYZZ= -49.2950 XXYZ= 3.6779 YYXZ= 5.2855 ZZXY= -0.8141 N-N= 1.925287427057D+02 E-N=-8.796325992225D+02 KE= 2.115490939183D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207396 -0.001359643 -0.009842962 2 6 0.028343944 0.027441816 0.031483872 3 6 0.007197619 0.004576576 0.000488255 4 6 0.002389042 -0.000849631 0.009466345 5 1 -0.010985722 -0.000086835 -0.003213617 6 1 0.004843482 -0.008710552 -0.002933709 7 1 0.003870996 0.009040545 -0.005977321 8 1 -0.007230154 0.009012730 0.001424621 9 1 -0.005570825 -0.009066701 0.002553922 10 1 0.009840697 -0.001336581 -0.005022666 11 7 -0.043597980 -0.014340982 -0.047025255 12 1 0.031516698 0.011902662 0.061228309 13 1 -0.017842449 -0.025664402 -0.048464480 14 1 0.009455817 -0.000704851 0.003616363 15 1 -0.005189470 -0.008560064 0.006480228 16 1 -0.005834300 0.008705912 0.005738094 ------------------------------------------------------------------- Cartesian Forces: Max 0.061228309 RMS 0.018530891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034698125 RMS 0.011993147 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00245 0.00297 0.00801 0.03171 Eigenvalues --- 0.03438 0.04197 0.04692 0.04770 0.05384 Eigenvalues --- 0.05386 0.05397 0.05479 0.05691 0.08326 Eigenvalues --- 0.12210 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16310 Eigenvalues --- 0.17715 0.21939 0.28261 0.28577 0.28929 Eigenvalues --- 0.31536 0.31932 0.31959 0.32104 0.32126 Eigenvalues --- 0.32142 0.32145 0.32161 0.32177 0.36064 Eigenvalues --- 0.44322 0.44350 RFO step: Lambda=-7.46150486D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.07716289 RMS(Int)= 0.01703331 Iteration 2 RMS(Cart)= 0.01513780 RMS(Int)= 0.00867649 Iteration 3 RMS(Cart)= 0.00120521 RMS(Int)= 0.00864498 Iteration 4 RMS(Cart)= 0.00006377 RMS(Int)= 0.00864491 Iteration 5 RMS(Cart)= 0.00000368 RMS(Int)= 0.00864491 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00864491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90894 -0.00599 0.00000 -0.01347 -0.01347 2.89548 R2 2.10614 -0.01014 0.00000 -0.02075 -0.02075 2.08540 R3 2.10579 -0.01168 0.00000 -0.02389 -0.02389 2.08190 R4 2.10551 -0.01180 0.00000 -0.02412 -0.02412 2.08139 R5 2.91572 -0.00452 0.00000 -0.01025 -0.01025 2.90547 R6 2.11701 -0.00724 0.00000 -0.01504 -0.01504 2.10197 R7 2.77282 0.02617 0.00000 0.04871 0.04871 2.82153 R8 2.90151 -0.00269 0.00000 -0.00598 -0.00598 2.89553 R9 2.10920 -0.01130 0.00000 -0.02322 -0.02322 2.08597 R10 2.10968 -0.01078 0.00000 -0.02217 -0.02217 2.08751 R11 2.10654 -0.01144 0.00000 -0.02341 -0.02341 2.08313 R12 2.10585 -0.01038 0.00000 -0.02123 -0.02123 2.08462 R13 2.10520 -0.01143 0.00000 -0.02337 -0.02337 2.08184 R14 1.92737 0.01147 0.00000 0.01793 0.01793 1.94531 R15 1.92771 0.02772 0.00000 0.04336 0.04336 1.97107 A1 1.94558 0.00109 0.00000 0.00397 0.00398 1.94956 A2 1.94189 -0.00306 0.00000 -0.01047 -0.01048 1.93140 A3 1.93902 -0.00188 0.00000 -0.00680 -0.00682 1.93220 A4 1.87116 0.00131 0.00000 0.00512 0.00514 1.87630 A5 1.87960 0.00034 0.00000 0.00097 0.00097 1.88057 A6 1.88349 0.00246 0.00000 0.00810 0.00805 1.89155 A7 1.92297 0.00441 0.00000 0.00995 0.00993 1.93289 A8 1.89718 -0.00078 0.00000 -0.00364 -0.00357 1.89361 A9 1.90525 -0.00440 0.00000 -0.01435 -0.01432 1.89093 A10 1.89724 -0.00387 0.00000 -0.01723 -0.01722 1.88003 A11 1.92971 -0.00084 0.00000 -0.00329 -0.00326 1.92645 A12 1.91116 0.00554 0.00000 0.02883 0.02886 1.94002 A13 1.97276 0.00113 0.00000 0.00343 0.00343 1.97619 A14 1.91179 -0.00268 0.00000 -0.01343 -0.01344 1.89836 A15 1.90613 -0.00053 0.00000 -0.00130 -0.00135 1.90479 A16 1.90772 0.00108 0.00000 0.00470 0.00470 1.91242 A17 1.89260 0.00095 0.00000 0.00749 0.00748 1.90008 A18 1.86995 0.00003 0.00000 -0.00089 -0.00095 1.86901 A19 1.93605 0.00078 0.00000 0.00325 0.00325 1.93930 A20 1.93895 0.00073 0.00000 0.00223 0.00222 1.94118 A21 1.94990 -0.00165 0.00000 -0.00594 -0.00594 1.94396 A22 1.87877 -0.00057 0.00000 -0.00146 -0.00147 1.87730 A23 1.87226 0.00068 0.00000 0.00288 0.00288 1.87514 A24 1.88484 0.00003 0.00000 -0.00088 -0.00089 1.88395 A25 2.31065 -0.03470 0.00000 -0.15933 -0.15439 2.15627 A26 1.47165 0.03401 0.00000 0.19233 0.22317 1.69483 A27 1.30797 0.00331 0.00000 0.11424 0.17056 1.47853 D1 -3.11031 0.00049 0.00000 0.00394 0.00394 -3.10638 D2 -1.03306 -0.00209 0.00000 -0.01337 -0.01338 -1.04644 D3 1.05067 0.00157 0.00000 0.01097 0.01099 1.06166 D4 -1.02257 0.00082 0.00000 0.00605 0.00602 -1.01655 D5 1.05468 -0.00176 0.00000 -0.01127 -0.01129 1.04339 D6 3.13842 0.00191 0.00000 0.01307 0.01308 -3.13169 D7 1.07638 0.00060 0.00000 0.00466 0.00466 1.08104 D8 -3.12956 -0.00198 0.00000 -0.01266 -0.01265 3.14098 D9 -1.04582 0.00168 0.00000 0.01168 0.01172 -1.03410 D10 3.06538 0.00136 0.00000 0.00652 0.00652 3.07189 D11 -1.08603 0.00158 0.00000 0.00517 0.00516 -1.08087 D12 0.95695 -0.00022 0.00000 -0.00434 -0.00433 0.95263 D13 0.98816 0.00206 0.00000 0.01554 0.01553 1.00369 D14 3.11994 0.00228 0.00000 0.01419 0.01417 3.13411 D15 -1.12026 0.00048 0.00000 0.00468 0.00469 -1.11558 D16 -1.11022 -0.00180 0.00000 -0.00704 -0.00704 -1.11726 D17 1.02156 -0.00158 0.00000 -0.00839 -0.00840 1.01316 D18 3.06454 -0.00338 0.00000 -0.01791 -0.01789 3.04665 D19 -2.16439 -0.03012 0.00000 -0.23772 -0.22208 -2.38647 D20 -1.05400 0.03063 0.00000 0.22510 0.20957 -0.84443 D21 2.00069 -0.03220 0.00000 -0.23866 -0.22310 1.77759 D22 3.11108 0.02855 0.00000 0.22416 0.20856 -2.96355 D23 -0.08934 -0.03041 0.00000 -0.23362 -0.21807 -0.30740 D24 1.02105 0.03033 0.00000 0.22921 0.21359 1.23464 D25 -3.09943 -0.00100 0.00000 -0.00710 -0.00712 -3.10655 D26 -1.01039 -0.00072 0.00000 -0.00532 -0.00533 -1.01572 D27 1.09566 -0.00130 0.00000 -0.00898 -0.00899 1.08668 D28 1.04969 0.00089 0.00000 0.00439 0.00440 1.05409 D29 3.13873 0.00117 0.00000 0.00617 0.00618 -3.13827 D30 -1.03840 0.00059 0.00000 0.00252 0.00253 -1.03587 D31 -0.98334 -0.00027 0.00000 -0.00129 -0.00129 -0.98464 D32 1.10570 0.00001 0.00000 0.00049 0.00049 1.10619 D33 -3.07143 -0.00057 0.00000 -0.00317 -0.00316 -3.07459 Item Value Threshold Converged? Maximum Force 0.034698 0.000450 NO RMS Force 0.011993 0.000300 NO Maximum Displacement 0.518928 0.001800 NO RMS Displacement 0.085591 0.001200 NO Predicted change in Energy=-4.748218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001674 0.024923 0.000297 2 6 0 0.005840 0.026265 1.532511 3 6 0 1.444964 0.005329 2.073258 4 6 0 1.518102 0.103710 3.600593 5 1 0 2.564215 0.121579 3.947712 6 1 0 1.030647 1.023659 3.965263 7 1 0 1.025007 -0.755540 4.082469 8 1 0 1.936598 -0.924615 1.738622 9 1 0 2.009270 0.847106 1.633656 10 1 0 -0.474922 0.965014 1.885867 11 7 0 -0.744779 -1.174648 2.005470 12 1 0 -1.423280 -1.153026 2.779329 13 1 0 -1.582094 -1.051855 1.395742 14 1 0 -1.023475 0.075922 -0.405016 15 1 0 0.556139 0.892918 -0.390697 16 1 0 0.471674 -0.891699 -0.389625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532220 0.000000 3 C 2.525993 1.537506 0.000000 4 C 3.907415 2.563181 1.532247 0.000000 5 H 4.707233 3.519597 2.186278 1.102345 0.000000 6 H 4.216303 2.821933 2.188226 1.103133 1.779294 7 H 4.280241 2.855207 2.189112 1.101661 1.776699 8 H 2.768994 2.162055 1.103848 2.167840 2.523590 9 H 2.715565 2.167428 1.104663 2.159335 2.487812 10 H 2.160159 1.112314 2.154548 2.766636 3.768149 11 N 2.452932 1.493088 2.488356 3.049466 4.049932 12 H 3.337825 2.233309 3.172877 3.302361 4.346246 13 H 2.369606 1.924210 3.277155 3.975916 5.008131 14 H 1.103544 2.194531 3.498574 4.743974 5.640908 15 H 1.101692 2.180056 2.765665 4.180744 4.842429 16 H 1.101424 2.180428 2.796024 4.243547 4.921174 6 7 8 9 10 6 H 0.000000 7 H 1.783064 0.000000 8 H 3.094260 2.520556 0.000000 9 H 2.534810 3.087707 1.776315 0.000000 10 H 2.567891 3.167831 3.067216 2.499745 0.000000 11 N 3.438819 2.760746 2.706198 3.436644 2.159926 12 H 3.488001 2.801835 3.524773 4.134670 2.486715 13 H 4.211485 3.755434 3.537648 4.069466 2.352406 14 H 4.921073 5.002513 3.789234 3.734763 2.517844 15 H 4.383678 4.790247 3.121393 2.492327 2.500205 16 H 4.790208 4.508253 2.583897 3.079174 3.085659 11 12 13 14 15 11 N 0.000000 12 H 1.029412 0.000000 13 H 1.043045 1.396342 0.000000 14 H 2.729843 3.436599 2.196967 0.000000 15 H 3.421817 4.260640 3.397873 1.778445 0.000000 16 H 2.701165 3.701541 2.726012 1.781010 1.786616 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740138 -0.775439 0.007544 2 6 0 0.465953 0.016599 0.318715 3 6 0 -0.770302 -0.691455 -0.259435 4 6 0 -2.088023 0.001810 0.102191 5 1 0 -2.951849 -0.553231 -0.298932 6 1 0 -2.215688 0.071274 1.195707 7 1 0 -2.131158 1.022523 -0.310047 8 1 0 -0.668854 -0.743247 -1.357391 9 1 0 -0.799569 -1.730959 0.113199 10 1 0 0.342119 0.066174 1.423002 11 7 0 0.605822 1.381729 -0.269647 12 1 0 0.333571 2.243904 0.222513 13 1 0 1.558938 1.585344 0.101909 14 1 0 2.633846 -0.299486 0.446365 15 1 0 1.673291 -1.795933 0.417236 16 1 0 1.898004 -0.847553 -1.080119 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5885576 3.3846000 2.5864879 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.3725158333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005889 0.001189 -0.000071 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.776755307 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550384 -0.000460906 -0.003255849 2 6 0.002461260 0.008787924 0.021012908 3 6 0.001807800 0.000340248 0.001927959 4 6 0.001217449 -0.000723582 0.004022129 5 1 -0.003831047 0.000031007 -0.001139732 6 1 0.001558356 -0.002859240 -0.001046347 7 1 0.001179711 0.002924559 -0.002248301 8 1 -0.002455052 0.003044722 0.000455239 9 1 -0.002702083 -0.003082890 0.000295934 10 1 0.003091000 -0.002216773 -0.002568692 11 7 -0.047456801 -0.003201343 -0.034492591 12 1 0.031856782 0.018134549 0.028446120 13 1 0.013814894 -0.020108730 -0.016886933 14 1 0.003324809 -0.000005797 0.001682318 15 1 -0.001676014 -0.003279908 0.001999179 16 1 -0.001640680 0.002676161 0.001796660 ------------------------------------------------------------------- Cartesian Forces: Max 0.047456801 RMS 0.012236652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049770140 RMS 0.007891044 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.97D-02 DEPred=-4.75D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 5.0454D-01 1.8877D+00 Trust test= 1.05D+00 RLast= 6.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00298 0.00800 0.03419 Eigenvalues --- 0.03529 0.04245 0.04765 0.04795 0.05398 Eigenvalues --- 0.05410 0.05456 0.05478 0.05642 0.08347 Eigenvalues --- 0.11663 0.12256 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16318 0.17469 Eigenvalues --- 0.18603 0.21941 0.28259 0.28590 0.28939 Eigenvalues --- 0.31508 0.31938 0.31979 0.32109 0.32127 Eigenvalues --- 0.32143 0.32150 0.32172 0.32363 0.38107 Eigenvalues --- 0.44339 0.49149 RFO step: Lambda=-1.97543137D-02 EMin= 2.29985630D-03 Quartic linear search produced a step of 0.58949. Iteration 1 RMS(Cart)= 0.08426326 RMS(Int)= 0.03367604 Iteration 2 RMS(Cart)= 0.03931286 RMS(Int)= 0.01736477 Iteration 3 RMS(Cart)= 0.01201962 RMS(Int)= 0.01562941 Iteration 4 RMS(Cart)= 0.00120832 RMS(Int)= 0.01560982 Iteration 5 RMS(Cart)= 0.00011914 RMS(Int)= 0.01560962 Iteration 6 RMS(Cart)= 0.00001389 RMS(Int)= 0.01560962 Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.01560962 Iteration 8 RMS(Cart)= 0.00000019 RMS(Int)= 0.01560962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89548 -0.00222 -0.00794 -0.00670 -0.01464 2.88084 R2 2.08540 -0.00371 -0.01223 -0.01053 -0.02276 2.06263 R3 2.08190 -0.00414 -0.01408 -0.01154 -0.02562 2.05627 R4 2.08139 -0.00356 -0.01422 -0.00891 -0.02313 2.05826 R5 2.90547 -0.00221 -0.00604 -0.00777 -0.01381 2.89165 R6 2.10197 -0.00402 -0.00886 -0.01383 -0.02269 2.07928 R7 2.82153 -0.00221 0.02871 -0.02141 0.00730 2.82883 R8 2.89553 -0.00045 -0.00353 -0.00029 -0.00382 2.89170 R9 2.08597 -0.00379 -0.01369 -0.01026 -0.02395 2.06202 R10 2.08751 -0.00385 -0.01307 -0.01082 -0.02388 2.06363 R11 2.08313 -0.00399 -0.01380 -0.01105 -0.02485 2.05828 R12 2.08462 -0.00342 -0.01251 -0.00912 -0.02163 2.06299 R13 2.08184 -0.00379 -0.01377 -0.01014 -0.02392 2.05792 R14 1.94531 0.00077 0.01057 -0.00125 0.00932 1.95463 R15 1.97107 -0.00358 0.02556 -0.02092 0.00464 1.97571 A1 1.94956 -0.00021 0.00234 -0.00385 -0.00150 1.94805 A2 1.93140 -0.00061 -0.00618 0.00052 -0.00568 1.92572 A3 1.93220 -0.00065 -0.00402 -0.00164 -0.00569 1.92651 A4 1.87630 0.00053 0.00303 0.00146 0.00449 1.88079 A5 1.88057 0.00045 0.00057 0.00364 0.00421 1.88478 A6 1.89155 0.00057 0.00475 0.00014 0.00484 1.89639 A7 1.93289 0.00275 0.00585 0.01741 0.02310 1.95599 A8 1.89361 -0.00076 -0.00210 0.00585 0.00371 1.89732 A9 1.89093 -0.00056 -0.00844 0.00066 -0.00757 1.88336 A10 1.88003 -0.00067 -0.01015 0.00854 -0.00172 1.87830 A11 1.92645 -0.00289 -0.00192 -0.02657 -0.02840 1.89805 A12 1.94002 0.00223 0.01701 -0.00517 0.01179 1.95181 A13 1.97619 0.00068 0.00202 0.00260 0.00464 1.98083 A14 1.89836 -0.00095 -0.00792 -0.00104 -0.00899 1.88937 A15 1.90479 -0.00095 -0.00079 -0.01024 -0.01111 1.89368 A16 1.91242 0.00009 0.00277 -0.00025 0.00253 1.91495 A17 1.90008 0.00099 0.00441 0.00673 0.01115 1.91122 A18 1.86901 0.00011 -0.00056 0.00214 0.00144 1.87044 A19 1.93930 0.00040 0.00191 0.00180 0.00372 1.94302 A20 1.94118 0.00021 0.00131 0.00057 0.00187 1.94305 A21 1.94396 -0.00104 -0.00350 -0.00573 -0.00923 1.93473 A22 1.87730 -0.00018 -0.00087 -0.00020 -0.00108 1.87622 A23 1.87514 0.00043 0.00170 0.00193 0.00364 1.87878 A24 1.88395 0.00021 -0.00052 0.00186 0.00133 1.88528 A25 2.15627 -0.04977 -0.09101 -0.37375 -0.42579 1.73048 A26 1.69483 0.01871 0.13156 0.06504 0.22156 1.91639 A27 1.47853 0.01850 0.10054 0.08905 0.29146 1.76998 D1 -3.10638 -0.00073 0.00232 -0.01016 -0.00791 -3.11429 D2 -1.04644 -0.00040 -0.00789 0.01389 0.00605 -1.04039 D3 1.06166 0.00151 0.00648 0.01147 0.01798 1.07964 D4 -1.01655 -0.00061 0.00355 -0.01052 -0.00705 -1.02360 D5 1.04339 -0.00029 -0.00666 0.01353 0.00691 1.05030 D6 -3.13169 0.00162 0.00771 0.01112 0.01884 -3.11286 D7 1.08104 -0.00073 0.00275 -0.01108 -0.00839 1.07265 D8 3.14098 -0.00040 -0.00746 0.01297 0.00556 -3.13664 D9 -1.03410 0.00151 0.00691 0.01055 0.01749 -1.01661 D10 3.07189 0.00088 0.00384 0.01517 0.01908 3.09097 D11 -1.08087 0.00076 0.00304 0.01585 0.01893 -1.06194 D12 0.95263 -0.00016 -0.00255 0.01216 0.00972 0.96235 D13 1.00369 0.00063 0.00916 -0.00699 0.00220 1.00589 D14 3.13411 0.00051 0.00836 -0.00631 0.00205 3.13616 D15 -1.11558 -0.00041 0.00276 -0.01000 -0.00716 -1.12273 D16 -1.11726 0.00007 -0.00415 0.00996 0.00569 -1.11157 D17 1.01316 -0.00005 -0.00495 0.01064 0.00554 1.01870 D18 3.04665 -0.00097 -0.01054 0.00695 -0.00366 3.04299 D19 -2.38647 -0.01509 -0.13091 -0.08038 -0.18019 -2.56666 D20 -0.84443 0.01427 0.12354 0.03030 0.12299 -0.72143 D21 1.77759 -0.01634 -0.13151 -0.08589 -0.18659 1.59101 D22 -2.96355 0.01302 0.12294 0.02479 0.11660 -2.84695 D23 -0.30740 -0.01505 -0.12855 -0.07586 -0.17341 -0.48081 D24 1.23464 0.01432 0.12591 0.03482 0.12978 1.36442 D25 -3.10655 -0.00032 -0.00419 0.00238 -0.00183 -3.10838 D26 -1.01572 -0.00014 -0.00314 0.00372 0.00056 -1.01516 D27 1.08668 -0.00043 -0.00530 0.00256 -0.00274 1.08394 D28 1.05409 0.00038 0.00259 0.00213 0.00472 1.05881 D29 -3.13827 0.00056 0.00365 0.00346 0.00712 -3.13115 D30 -1.03587 0.00027 0.00149 0.00231 0.00381 -1.03206 D31 -0.98464 -0.00037 -0.00076 -0.00415 -0.00491 -0.98955 D32 1.10619 -0.00019 0.00029 -0.00281 -0.00252 1.10367 D33 -3.07459 -0.00049 -0.00186 -0.00397 -0.00582 -3.08042 Item Value Threshold Converged? Maximum Force 0.049770 0.000450 NO RMS Force 0.007891 0.000300 NO Maximum Displacement 0.667937 0.001800 NO RMS Displacement 0.120471 0.001200 NO Predicted change in Energy=-3.712536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007744 0.042132 -0.011479 2 6 0 0.004072 0.040489 1.512948 3 6 0 1.426055 0.002202 2.076860 4 6 0 1.478444 0.070510 3.604661 5 1 0 2.505948 0.074470 3.966001 6 1 0 0.995524 0.975410 3.978455 7 1 0 0.975722 -0.787510 4.048509 8 1 0 1.905603 -0.915543 1.732704 9 1 0 1.988710 0.837658 1.655017 10 1 0 -0.471212 0.966170 1.870570 11 7 0 -0.730828 -1.178049 1.977656 12 1 0 -1.143448 -0.799569 2.847348 13 1 0 -1.583431 -1.322979 1.390173 14 1 0 -1.024103 0.097206 -0.405629 15 1 0 0.543139 0.899462 -0.392982 16 1 0 0.453130 -0.867017 -0.395360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524474 0.000000 3 C 2.533483 1.530196 0.000000 4 C 3.909735 2.559284 1.530224 0.000000 5 H 4.705321 3.503999 2.177211 1.089196 0.000000 6 H 4.218665 2.817052 2.179119 1.091686 1.758758 7 H 4.258993 2.838795 2.171140 1.089004 1.758241 8 H 2.760473 2.139651 1.091175 2.158468 2.515583 9 H 2.719541 2.143467 1.092025 2.156386 2.488099 10 H 2.147267 1.100306 2.138087 2.758702 3.748259 11 N 2.443021 1.496952 2.460687 3.014452 3.999880 12 H 3.189228 1.950160 2.799792 2.864415 3.915791 13 H 2.512159 2.096255 3.359264 4.027511 5.030982 14 H 1.091499 2.177452 3.489276 4.727142 5.618979 15 H 1.088132 2.158934 2.772136 4.188449 4.851182 16 H 1.089184 2.160292 2.795352 4.234429 4.911408 6 7 8 9 10 6 H 0.000000 7 H 1.764423 0.000000 8 H 3.073653 2.498805 0.000000 9 H 2.530565 3.065309 1.756888 0.000000 10 H 2.567992 3.148402 3.034650 2.472690 0.000000 11 N 3.408941 2.711691 2.660766 3.400450 2.162532 12 H 3.000859 2.435942 3.248475 3.729957 2.126930 13 H 4.316574 3.728639 3.529404 4.183143 2.589984 14 H 4.906152 4.961992 3.765807 3.724456 2.498373 15 H 4.395439 4.770729 3.109516 2.507548 2.481335 16 H 4.776923 4.475198 2.576953 3.077006 3.057682 11 12 13 14 15 11 N 0.000000 12 H 1.034344 0.000000 13 H 1.045502 1.609628 0.000000 14 H 2.718884 3.376434 2.356836 0.000000 15 H 3.399848 4.028774 3.555444 1.760687 0.000000 16 H 2.670151 3.615075 2.746564 1.764100 1.768772 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767300 -0.731644 0.011693 2 6 0 0.472332 0.008248 0.327344 3 6 0 -0.750802 -0.695285 -0.264673 4 6 0 -2.075969 -0.018297 0.091985 5 1 0 -2.923476 -0.565570 -0.318591 6 1 0 -2.214512 0.038307 1.173364 7 1 0 -2.113131 0.994747 -0.305870 8 1 0 -0.634446 -0.728372 -1.349122 9 1 0 -0.761918 -1.728053 0.089990 10 1 0 0.341667 0.040851 1.419378 11 7 0 0.570639 1.380473 -0.262742 12 1 0 0.020606 1.901956 0.441094 13 1 0 1.529153 1.766536 -0.103745 14 1 0 2.631642 -0.238705 0.460352 15 1 0 1.726420 -1.747628 0.399169 16 1 0 1.926354 -0.775507 -1.064922 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8168158 3.3969553 2.6214251 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5741014448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.005521 0.001191 -0.011846 Ang= -1.50 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.794484792 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003248354 0.004669940 0.001847614 2 6 -0.001597278 -0.012886295 -0.013025612 3 6 -0.001619476 0.000980080 0.002572499 4 6 -0.000354456 -0.000605129 -0.002888166 5 1 0.004138132 -0.000055798 0.001298564 6 1 -0.001760547 0.003741447 0.001358946 7 1 -0.001858370 -0.003577957 0.001747145 8 1 0.001656900 -0.003469576 -0.001343862 9 1 0.002461850 0.003760829 -0.001612601 10 1 -0.002583157 0.001695956 -0.000222476 11 7 -0.020565406 0.020428524 0.011725609 12 1 0.001094254 -0.018919510 -0.000453920 13 1 0.016225278 0.004278949 0.005121102 14 1 -0.003724044 0.000398193 -0.000558449 15 1 0.002946112 0.003459447 -0.004000417 16 1 0.002291854 -0.003899099 -0.001565977 ------------------------------------------------------------------- Cartesian Forces: Max 0.020565406 RMS 0.006797572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030585895 RMS 0.004851752 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.77D-02 DEPred=-3.71D-02 R= 4.78D-01 Trust test= 4.78D-01 RLast= 6.84D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00298 0.00800 0.03403 Eigenvalues --- 0.04242 0.04681 0.04759 0.05426 0.05429 Eigenvalues --- 0.05466 0.05536 0.05733 0.07236 0.08409 Eigenvalues --- 0.12266 0.13815 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.16569 0.17496 Eigenvalues --- 0.19200 0.21961 0.28277 0.28629 0.28940 Eigenvalues --- 0.31524 0.31944 0.31987 0.32110 0.32128 Eigenvalues --- 0.32144 0.32156 0.32173 0.32798 0.38129 Eigenvalues --- 0.44351 0.47667 RFO step: Lambda=-6.19724672D-03 EMin= 2.30006520D-03 Quartic linear search produced a step of -0.20074. Iteration 1 RMS(Cart)= 0.04548626 RMS(Int)= 0.00349722 Iteration 2 RMS(Cart)= 0.00302706 RMS(Int)= 0.00128445 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00128443 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00128443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88084 0.00424 0.00294 0.01127 0.01421 2.89505 R2 2.06263 0.00369 0.00457 0.00889 0.01346 2.07610 R3 2.05627 0.00561 0.00514 0.01361 0.01875 2.07502 R4 2.05826 0.00478 0.00464 0.01249 0.01714 2.07540 R5 2.89165 0.00288 0.00277 0.00690 0.00968 2.90133 R6 2.07928 0.00247 0.00455 0.00414 0.00869 2.08797 R7 2.82883 0.00198 -0.00147 -0.01073 -0.01219 2.81664 R8 2.89170 0.00149 0.00077 0.00475 0.00551 2.89722 R9 2.06202 0.00407 0.00481 0.01031 0.01512 2.07714 R10 2.06363 0.00477 0.00479 0.01164 0.01643 2.08006 R11 2.05828 0.00434 0.00499 0.01070 0.01568 2.07397 R12 2.06299 0.00435 0.00434 0.01095 0.01529 2.07828 R13 2.05792 0.00438 0.00480 0.01105 0.01585 2.07377 R14 1.95463 -0.00774 -0.00187 -0.01685 -0.01872 1.93590 R15 1.97571 -0.01671 -0.00093 -0.04274 -0.04368 1.93204 A1 1.94805 -0.00167 0.00030 -0.00981 -0.00952 1.93854 A2 1.92572 0.00344 0.00114 0.01896 0.02012 1.94584 A3 1.92651 -0.00058 0.00114 -0.00372 -0.00260 1.92391 A4 1.88079 -0.00061 -0.00090 -0.00059 -0.00146 1.87933 A5 1.88478 0.00071 -0.00085 0.00132 0.00043 1.88522 A6 1.89639 -0.00134 -0.00097 -0.00645 -0.00743 1.88895 A7 1.95599 -0.00337 -0.00464 -0.00766 -0.01231 1.94369 A8 1.89732 -0.00087 -0.00074 -0.00357 -0.00424 1.89308 A9 1.88336 0.00575 0.00152 0.03374 0.03527 1.91863 A10 1.87830 0.00182 0.00035 0.00289 0.00314 1.88144 A11 1.89805 -0.00153 0.00570 -0.01179 -0.00608 1.89196 A12 1.95181 -0.00196 -0.00237 -0.01436 -0.01676 1.93506 A13 1.98083 0.00061 -0.00093 0.00244 0.00150 1.98233 A14 1.88937 -0.00031 0.00180 -0.00304 -0.00123 1.88814 A15 1.89368 -0.00005 0.00223 -0.00122 0.00102 1.89470 A16 1.91495 -0.00028 -0.00051 -0.00340 -0.00391 1.91103 A17 1.91122 -0.00014 -0.00224 0.00400 0.00175 1.91298 A18 1.87044 0.00016 -0.00029 0.00112 0.00086 1.87130 A19 1.94302 -0.00025 -0.00075 -0.00127 -0.00202 1.94100 A20 1.94305 -0.00011 -0.00038 -0.00041 -0.00079 1.94226 A21 1.93473 0.00004 0.00185 -0.00083 0.00102 1.93575 A22 1.87622 0.00011 0.00022 0.00033 0.00054 1.87677 A23 1.87878 0.00003 -0.00073 0.00011 -0.00062 1.87816 A24 1.88528 0.00020 -0.00027 0.00223 0.00196 1.88724 A25 1.73048 0.03059 0.08547 0.07530 0.15762 1.88810 A26 1.91639 -0.00944 -0.04448 -0.01558 -0.06340 1.85299 A27 1.76998 -0.00261 -0.05851 0.10796 0.04122 1.81121 D1 -3.11429 -0.00017 0.00159 0.01505 0.01664 -3.09764 D2 -1.04039 -0.00053 -0.00121 0.01164 0.01042 -1.02998 D3 1.07964 0.00001 -0.00361 0.01228 0.00873 1.08837 D4 -1.02360 0.00026 0.00141 0.02057 0.02196 -1.00164 D5 1.05030 -0.00010 -0.00139 0.01716 0.01573 1.06603 D6 -3.11286 0.00044 -0.00378 0.01780 0.01405 -3.09881 D7 1.07265 0.00043 0.00168 0.02236 0.02402 1.09667 D8 -3.13664 0.00007 -0.00112 0.01895 0.01780 -3.11885 D9 -1.01661 0.00061 -0.00351 0.01959 0.01611 -1.00050 D10 3.09097 -0.00169 -0.00383 0.01491 0.01108 3.10205 D11 -1.06194 -0.00186 -0.00380 0.01000 0.00620 -1.05574 D12 0.96235 -0.00187 -0.00195 0.00906 0.00710 0.96945 D13 1.00589 0.00021 -0.00044 0.02199 0.02153 1.02742 D14 3.13616 0.00004 -0.00041 0.01708 0.01665 -3.13038 D15 -1.12273 0.00003 0.00144 0.01614 0.01754 -1.10519 D16 -1.11157 0.00238 -0.00114 0.04439 0.04327 -1.06829 D17 1.01870 0.00221 -0.00111 0.03948 0.03839 1.05710 D18 3.04299 0.00220 0.00074 0.03854 0.03929 3.08228 D19 -2.56666 -0.00578 0.03617 -0.15586 -0.12203 -2.68869 D20 -0.72143 0.00165 -0.02469 -0.01011 -0.03233 -0.75376 D21 1.59101 -0.00424 0.03746 -0.15985 -0.12476 1.46625 D22 -2.84695 0.00318 -0.02341 -0.01410 -0.03506 -2.88200 D23 -0.48081 -0.00432 0.03481 -0.14715 -0.11486 -0.59567 D24 1.36442 0.00310 -0.02605 -0.00140 -0.02515 1.33927 D25 -3.10838 -0.00015 0.00037 -0.00543 -0.00506 -3.11344 D26 -1.01516 -0.00026 -0.00011 -0.00615 -0.00626 -1.02143 D27 1.08394 -0.00005 0.00055 -0.00417 -0.00362 1.08032 D28 1.05881 0.00003 -0.00095 -0.00072 -0.00167 1.05715 D29 -3.13115 -0.00007 -0.00143 -0.00144 -0.00287 -3.13402 D30 -1.03206 0.00013 -0.00077 0.00054 -0.00023 -1.03228 D31 -0.98955 0.00008 0.00099 -0.00243 -0.00145 -0.99099 D32 1.10367 -0.00002 0.00051 -0.00316 -0.00265 1.10102 D33 -3.08042 0.00019 0.00117 -0.00118 -0.00001 -3.08042 Item Value Threshold Converged? Maximum Force 0.030586 0.000450 NO RMS Force 0.004852 0.000300 NO Maximum Displacement 0.242022 0.001800 NO RMS Displacement 0.045186 0.001200 NO Predicted change in Energy=-4.874035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004793 0.042074 -0.030594 2 6 0 -0.006801 0.044182 1.501354 3 6 0 1.418331 0.011131 2.071529 4 6 0 1.467674 0.067353 3.602845 5 1 0 2.503016 0.070280 3.966926 6 1 0 0.979600 0.975831 3.984891 7 1 0 0.963352 -0.802160 4.043153 8 1 0 1.906168 -0.909901 1.722381 9 1 0 1.983039 0.857932 1.652462 10 1 0 -0.487062 0.977512 1.846409 11 7 0 -0.743081 -1.149686 2.005496 12 1 0 -1.114331 -0.927641 2.934119 13 1 0 -1.579079 -1.235423 1.423228 14 1 0 -1.015017 0.110783 -0.433381 15 1 0 0.578670 0.888915 -0.429657 16 1 0 0.456310 -0.886140 -0.405708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531993 0.000000 3 C 2.533371 1.535316 0.000000 4 C 3.916955 2.567271 1.533142 0.000000 5 H 4.714030 3.518368 2.184621 1.097496 0.000000 6 H 4.236304 2.830002 2.187256 1.099776 1.772327 7 H 4.269307 2.849252 2.180768 1.097390 1.771306 8 H 2.755794 2.149088 1.099176 2.164128 2.520906 9 H 2.722454 2.155107 1.100720 2.166705 2.499503 10 H 2.154091 1.104907 2.148278 2.781088 3.776272 11 N 2.474929 1.490499 2.454294 2.986661 3.984052 12 H 3.313956 2.055207 2.835442 2.846745 3.892009 13 H 2.500849 2.028682 3.310387 3.966190 4.983850 14 H 1.098623 2.182690 3.493664 4.738857 5.633906 15 H 1.098056 2.187500 2.780552 4.210269 4.868595 16 H 1.098252 2.171832 2.804867 4.242700 4.921755 6 7 8 9 10 6 H 0.000000 7 H 1.779020 0.000000 8 H 3.087631 2.507288 0.000000 9 H 2.541852 3.084003 1.770884 0.000000 10 H 2.593107 3.177518 3.050452 2.480587 0.000000 11 N 3.376900 2.680435 2.675102 3.403953 2.148448 12 H 3.018588 2.358489 3.254540 3.797975 2.281707 13 H 4.242476 3.676368 3.513175 4.138039 2.503731 14 H 4.924219 4.978631 3.771263 3.727910 2.495476 15 H 4.433569 4.797265 3.103104 2.511660 2.514779 16 H 4.797721 4.478450 2.575153 3.099799 3.071674 11 12 13 14 15 11 N 0.000000 12 H 1.024436 0.000000 13 H 1.022389 1.610438 0.000000 14 H 2.758778 3.525371 2.361659 0.000000 15 H 3.439898 4.181043 3.549912 1.773511 0.000000 16 H 2.705901 3.690945 2.758589 1.777477 1.779428 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.789488 -0.713920 0.003198 2 6 0 0.485511 0.022339 0.326570 3 6 0 -0.731069 -0.714697 -0.251275 4 6 0 -2.069808 -0.049959 0.089940 5 1 0 -2.912770 -0.622903 -0.317059 6 1 0 -2.213421 0.023087 1.177849 7 1 0 -2.122761 0.962416 -0.330246 8 1 0 -0.614528 -0.765563 -1.343071 9 1 0 -0.725587 -1.748905 0.125513 10 1 0 0.367666 0.059584 1.424543 11 7 0 0.521156 1.396106 -0.250562 12 1 0 -0.098720 1.992647 0.305642 13 1 0 1.454488 1.763752 -0.053056 14 1 0 2.652246 -0.206825 0.456492 15 1 0 1.773158 -1.745225 0.379856 16 1 0 1.947407 -0.747383 -1.083126 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7173275 3.4081477 2.6105209 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1373640799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.002689 -0.000735 -0.010029 Ang= 1.19 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.798951661 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462889 -0.001840598 0.000613594 2 6 0.002016606 -0.003910637 0.004210435 3 6 0.001625995 0.001928373 -0.000022781 4 6 0.000150740 0.000174789 0.000272919 5 1 -0.001142336 -0.000108295 -0.000283576 6 1 0.000537111 -0.000849110 -0.000237918 7 1 0.000921415 0.000859150 -0.000289000 8 1 -0.000581627 0.000897723 0.000017283 9 1 -0.000104754 -0.000758265 0.000810622 10 1 0.000241663 0.001233718 -0.001467476 11 7 -0.005525534 0.008557952 -0.004874144 12 1 0.003403896 -0.002521906 -0.001894829 13 1 -0.000328233 -0.003310093 0.001275059 14 1 0.000647565 -0.000077197 -0.000094950 15 1 -0.000800306 -0.001153804 0.001657738 16 1 -0.000599312 0.000878201 0.000307025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008557952 RMS 0.002169608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006374680 RMS 0.001372558 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.47D-03 DEPred=-4.87D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.4853D-01 9.1541D-01 Trust test= 9.16D-01 RLast= 3.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.00298 0.00776 0.03397 Eigenvalues --- 0.04190 0.04692 0.04760 0.05400 0.05431 Eigenvalues --- 0.05468 0.05513 0.05740 0.06619 0.08421 Eigenvalues --- 0.12274 0.14922 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.16617 0.17714 Eigenvalues --- 0.20903 0.22015 0.28247 0.28850 0.29026 Eigenvalues --- 0.31518 0.31943 0.31989 0.32110 0.32129 Eigenvalues --- 0.32145 0.32162 0.32173 0.34293 0.38596 Eigenvalues --- 0.44358 0.47982 RFO step: Lambda=-1.09074395D-03 EMin= 2.30457967D-03 Quartic linear search produced a step of 0.00963. Iteration 1 RMS(Cart)= 0.02469055 RMS(Int)= 0.00085354 Iteration 2 RMS(Cart)= 0.00088399 RMS(Int)= 0.00014103 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00014102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89505 -0.00249 0.00014 -0.00671 -0.00657 2.88848 R2 2.07610 -0.00057 0.00013 0.00017 0.00030 2.07639 R3 2.07502 -0.00192 0.00018 -0.00329 -0.00311 2.07192 R4 2.07540 -0.00109 0.00016 -0.00085 -0.00068 2.07471 R5 2.90133 0.00136 0.00009 0.00612 0.00622 2.90754 R6 2.08797 0.00048 0.00008 0.00262 0.00270 2.09067 R7 2.81664 -0.00282 -0.00012 -0.01098 -0.01110 2.80554 R8 2.89722 -0.00052 0.00005 -0.00095 -0.00090 2.89632 R9 2.07714 -0.00102 0.00015 -0.00097 -0.00082 2.07632 R10 2.08006 -0.00094 0.00016 -0.00059 -0.00044 2.07962 R11 2.07397 -0.00117 0.00015 -0.00137 -0.00122 2.07274 R12 2.07828 -0.00102 0.00015 -0.00094 -0.00079 2.07749 R13 2.07377 -0.00123 0.00015 -0.00150 -0.00134 2.07242 R14 1.93590 -0.00350 -0.00018 -0.01072 -0.01090 1.92501 R15 1.93204 -0.00019 -0.00042 -0.00750 -0.00792 1.92412 A1 1.93854 0.00073 -0.00009 0.00363 0.00354 1.94208 A2 1.94584 -0.00163 0.00019 -0.00819 -0.00799 1.93785 A3 1.92391 0.00028 -0.00003 0.00209 0.00205 1.92596 A4 1.87933 0.00039 -0.00001 0.00121 0.00120 1.88053 A5 1.88522 -0.00030 0.00000 0.00035 0.00034 1.88556 A6 1.88895 0.00057 -0.00007 0.00108 0.00100 1.88996 A7 1.94369 0.00008 -0.00012 -0.00328 -0.00331 1.94037 A8 1.89308 0.00058 -0.00004 -0.00683 -0.00686 1.88622 A9 1.91863 -0.00339 0.00034 -0.01729 -0.01692 1.90171 A10 1.88144 -0.00113 0.00003 -0.00083 -0.00095 1.88049 A11 1.89196 0.00314 -0.00006 0.02019 0.02007 1.91204 A12 1.93506 0.00078 -0.00016 0.00847 0.00814 1.94320 A13 1.98233 0.00114 0.00001 0.00602 0.00603 1.98836 A14 1.88814 -0.00060 -0.00001 -0.00226 -0.00227 1.88586 A15 1.89470 0.00008 0.00001 0.00240 0.00242 1.89712 A16 1.91103 -0.00007 -0.00004 -0.00011 -0.00015 1.91089 A17 1.91298 -0.00073 0.00002 -0.00495 -0.00495 1.90803 A18 1.87130 0.00013 0.00001 -0.00144 -0.00144 1.86986 A19 1.94100 0.00000 -0.00002 -0.00119 -0.00121 1.93979 A20 1.94226 0.00016 -0.00001 0.00159 0.00158 1.94384 A21 1.93575 0.00028 0.00001 0.00205 0.00206 1.93781 A22 1.87677 -0.00011 0.00001 -0.00078 -0.00077 1.87600 A23 1.87816 -0.00030 -0.00001 -0.00342 -0.00343 1.87473 A24 1.88724 -0.00007 0.00002 0.00157 0.00158 1.88882 A25 1.88810 0.00136 0.00152 0.01856 0.01971 1.90781 A26 1.85299 0.00637 -0.00061 0.03564 0.03464 1.88763 A27 1.81121 -0.00067 0.00040 0.01085 0.01039 1.82160 D1 -3.09764 0.00106 0.00016 0.01580 0.01598 -3.08167 D2 -1.02998 0.00008 0.00010 0.00856 0.00863 -1.02134 D3 1.08837 -0.00068 0.00008 0.00408 0.00419 1.09256 D4 -1.00164 0.00094 0.00021 0.01428 0.01450 -0.98713 D5 1.06603 -0.00003 0.00015 0.00704 0.00716 1.07319 D6 -3.09881 -0.00079 0.00014 0.00256 0.00272 -3.09609 D7 1.09667 0.00078 0.00023 0.01167 0.01191 1.10858 D8 -3.11885 -0.00020 0.00017 0.00443 0.00456 -3.11429 D9 -1.00050 -0.00096 0.00016 -0.00005 0.00012 -1.00038 D10 3.10205 0.00067 0.00011 0.02222 0.02234 3.12439 D11 -1.05574 0.00090 0.00006 0.02441 0.02448 -1.03126 D12 0.96945 0.00078 0.00007 0.02278 0.02285 0.99229 D13 1.02742 0.00062 0.00021 0.03299 0.03320 1.06061 D14 -3.13038 0.00085 0.00016 0.03518 0.03534 -3.09504 D15 -1.10519 0.00073 0.00017 0.03354 0.03371 -1.07149 D16 -1.06829 -0.00143 0.00042 0.01196 0.01237 -1.05592 D17 1.05710 -0.00120 0.00037 0.01415 0.01452 1.07161 D18 3.08228 -0.00132 0.00038 0.01252 0.01288 3.09516 D19 -2.68869 -0.00167 -0.00117 -0.09116 -0.09260 -2.78129 D20 -0.75376 0.00110 -0.00031 -0.05425 -0.05434 -0.80809 D21 1.46625 -0.00166 -0.00120 -0.08925 -0.09059 1.37566 D22 -2.88200 0.00111 -0.00034 -0.05234 -0.05233 -2.93433 D23 -0.59567 -0.00266 -0.00111 -0.10548 -0.10692 -0.70258 D24 1.33927 0.00012 -0.00024 -0.06857 -0.06865 1.27061 D25 -3.11344 -0.00015 -0.00005 0.01005 0.01001 -3.10344 D26 -1.02143 -0.00017 -0.00006 0.00934 0.00928 -1.01215 D27 1.08032 0.00004 -0.00003 0.01378 0.01375 1.09407 D28 1.05715 -0.00010 -0.00002 0.00896 0.00894 1.06609 D29 -3.13402 -0.00012 -0.00003 0.00825 0.00822 -3.12580 D30 -1.03228 0.00009 0.00000 0.01269 0.01269 -1.01959 D31 -0.99099 0.00021 -0.00001 0.01366 0.01364 -0.97736 D32 1.10102 0.00019 -0.00003 0.01294 0.01291 1.11393 D33 -3.08042 0.00040 0.00000 0.01739 0.01738 -3.06304 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.087893 0.001800 NO RMS Displacement 0.024763 0.001200 NO Predicted change in Energy=-5.695728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009392 0.030682 -0.030220 2 6 0 -0.011124 0.049185 1.498047 3 6 0 1.415610 0.022490 2.073393 4 6 0 1.469199 0.063394 3.604575 5 1 0 2.505392 0.081438 3.963818 6 1 0 0.967093 0.958197 3.999298 7 1 0 0.986555 -0.820377 4.038979 8 1 0 1.910815 -0.889941 1.713571 9 1 0 1.976147 0.877634 1.666450 10 1 0 -0.488319 0.992773 1.823478 11 7 0 -0.765289 -1.133412 1.984683 12 1 0 -1.079014 -0.963577 2.938844 13 1 0 -1.625590 -1.205186 1.444815 14 1 0 -1.005521 0.110968 -0.443528 15 1 0 0.598468 0.866444 -0.425956 16 1 0 0.451768 -0.905670 -0.394795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528517 0.000000 3 C 2.530357 1.538605 0.000000 4 C 3.917122 2.574688 1.532666 0.000000 5 H 4.710089 3.523339 2.182844 1.096849 0.000000 6 H 4.244349 2.835396 2.187653 1.099358 1.770968 7 H 4.270542 2.864932 2.181294 1.096678 1.767989 8 H 2.739300 2.149944 1.098740 2.163277 2.522045 9 H 2.732058 2.159615 1.100489 2.162479 2.488359 10 H 2.146983 1.106336 2.151477 2.804983 3.791292 11 N 2.452566 1.484626 2.469879 3.008210 4.011258 12 H 3.314894 2.059605 2.818596 2.826881 3.871769 13 H 2.525127 2.045185 3.339341 3.981404 5.006575 14 H 1.098780 2.182283 3.493508 4.744854 5.634899 15 H 1.096411 2.177454 2.761653 4.200981 4.850022 16 H 1.097891 2.169993 2.807566 4.239011 4.918258 6 7 8 9 10 6 H 0.000000 7 H 1.779123 0.000000 8 H 3.087195 2.503321 0.000000 9 H 2.543003 3.080816 1.769409 0.000000 10 H 2.617941 3.220437 3.051645 2.472147 0.000000 11 N 3.381516 2.717918 2.700799 3.414828 2.150201 12 H 3.000722 2.344649 3.231996 3.787223 2.328147 13 H 4.234102 3.701495 3.560586 4.166506 2.503557 14 H 4.934340 4.992859 3.762966 3.732309 2.486844 15 H 4.441529 4.788698 3.063450 2.505252 2.501403 16 H 4.800793 4.466725 2.564035 3.122921 3.067342 11 12 13 14 15 11 N 0.000000 12 H 1.018671 0.000000 13 H 1.018198 1.609112 0.000000 14 H 2.739052 3.549717 2.383818 0.000000 15 H 3.416203 4.181484 3.569015 1.773086 0.000000 16 H 2.682352 3.668760 2.790930 1.777532 1.778449 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779037 -0.722634 -0.005682 2 6 0 0.486164 0.020765 0.329287 3 6 0 -0.740595 -0.714258 -0.238259 4 6 0 -2.076065 -0.033941 0.082293 5 1 0 -2.920007 -0.614765 -0.309475 6 1 0 -2.222241 0.070741 1.166849 7 1 0 -2.127314 0.964452 -0.368581 8 1 0 -0.619205 -0.788318 -1.327759 9 1 0 -0.750835 -1.741114 0.157388 10 1 0 0.382319 0.049701 1.430359 11 7 0 0.554311 1.388953 -0.243018 12 1 0 -0.109443 1.990441 0.242095 13 1 0 1.465271 1.782903 -0.015679 14 1 0 2.650349 -0.232343 0.450111 15 1 0 1.745986 -1.754922 0.362292 16 1 0 1.933694 -0.749043 -1.092305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7433077 3.3990523 2.6034846 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.1589453770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001643 0.000288 0.004217 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.799694459 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308571 -0.000871890 -0.001230351 2 6 -0.000699793 -0.002600654 0.002782907 3 6 -0.000184822 0.000075620 0.000184383 4 6 -0.000088477 0.000098676 0.000300431 5 1 -0.000666084 -0.000046306 -0.000224625 6 1 0.000321497 -0.000743250 -0.000210805 7 1 0.000343027 0.000571927 -0.000026242 8 1 -0.000227982 0.000523575 0.000122813 9 1 -0.000936069 -0.000744346 0.000085972 10 1 0.000439347 0.000673927 -0.000541343 11 7 0.001093219 0.004385060 -0.002214388 12 1 0.001965473 -0.000642049 0.001517774 13 1 -0.001412793 -0.000990128 -0.001496590 14 1 0.000765670 -0.000103439 0.000189910 15 1 -0.000466200 -0.000316090 0.000338647 16 1 -0.000554585 0.000729368 0.000421505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385060 RMS 0.001128367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738919 RMS 0.000688818 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.43D-04 DEPred=-5.70D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4270D+00 6.6726D-01 Trust test= 1.30D+00 RLast= 2.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00248 0.00296 0.00491 0.03360 Eigenvalues --- 0.04234 0.04708 0.04754 0.05347 0.05428 Eigenvalues --- 0.05459 0.05501 0.05603 0.05945 0.08512 Eigenvalues --- 0.12379 0.15107 0.15905 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16093 0.17164 0.18184 Eigenvalues --- 0.21045 0.21994 0.28528 0.28939 0.29919 Eigenvalues --- 0.31500 0.31967 0.31993 0.32110 0.32133 Eigenvalues --- 0.32150 0.32173 0.32346 0.33393 0.40070 Eigenvalues --- 0.45095 0.50256 RFO step: Lambda=-4.36019152D-04 EMin= 2.32006311D-03 Quartic linear search produced a step of 0.54437. Iteration 1 RMS(Cart)= 0.03277120 RMS(Int)= 0.00205178 Iteration 2 RMS(Cart)= 0.00200447 RMS(Int)= 0.00020305 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00020300 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88848 0.00029 -0.00358 0.00415 0.00057 2.88905 R2 2.07639 -0.00078 0.00016 -0.00229 -0.00212 2.07427 R3 2.07192 -0.00062 -0.00169 -0.00038 -0.00207 2.06984 R4 2.07471 -0.00098 -0.00037 -0.00256 -0.00294 2.07178 R5 2.90754 -0.00124 0.00338 -0.00656 -0.00318 2.90436 R6 2.09067 0.00022 0.00147 0.00149 0.00296 2.09363 R7 2.80554 -0.00374 -0.00604 -0.01675 -0.02279 2.78274 R8 2.89632 -0.00018 -0.00049 -0.00008 -0.00057 2.89575 R9 2.07632 -0.00058 -0.00045 -0.00094 -0.00138 2.07493 R10 2.07962 -0.00108 -0.00024 -0.00328 -0.00352 2.07611 R11 2.07274 -0.00070 -0.00067 -0.00140 -0.00207 2.07068 R12 2.07749 -0.00082 -0.00043 -0.00205 -0.00248 2.07501 R13 2.07242 -0.00063 -0.00073 -0.00099 -0.00173 2.07069 R14 1.92501 0.00071 -0.00593 0.00162 -0.00431 1.92070 R15 1.92412 0.00205 -0.00431 0.00210 -0.00221 1.92190 A1 1.94208 0.00017 0.00193 -0.00084 0.00109 1.94316 A2 1.93785 -0.00015 -0.00435 0.00280 -0.00155 1.93630 A3 1.92596 -0.00014 0.00112 -0.00161 -0.00049 1.92547 A4 1.88053 -0.00004 0.00065 -0.00118 -0.00052 1.88000 A5 1.88556 -0.00007 0.00018 -0.00141 -0.00123 1.88433 A6 1.88996 0.00023 0.00055 0.00222 0.00276 1.89272 A7 1.94037 0.00051 -0.00180 0.00005 -0.00171 1.93866 A8 1.88622 -0.00001 -0.00374 0.00199 -0.00173 1.88449 A9 1.90171 -0.00061 -0.00921 -0.00006 -0.00925 1.89246 A10 1.88049 -0.00038 -0.00052 -0.00340 -0.00404 1.87646 A11 1.91204 -0.00016 0.01093 -0.00819 0.00266 1.91470 A12 1.94320 0.00068 0.00443 0.00987 0.01422 1.95742 A13 1.98836 0.00030 0.00328 0.00139 0.00467 1.99303 A14 1.88586 0.00002 -0.00124 0.00285 0.00159 1.88745 A15 1.89712 -0.00053 0.00132 -0.00963 -0.00831 1.88881 A16 1.91089 -0.00009 -0.00008 0.00180 0.00171 1.91260 A17 1.90803 0.00022 -0.00269 0.00269 0.00000 1.90803 A18 1.86986 0.00006 -0.00078 0.00081 0.00003 1.86989 A19 1.93979 -0.00008 -0.00066 -0.00102 -0.00167 1.93812 A20 1.94384 0.00006 0.00086 0.00033 0.00119 1.94503 A21 1.93781 0.00033 0.00112 0.00308 0.00420 1.94201 A22 1.87600 -0.00001 -0.00042 -0.00010 -0.00052 1.87548 A23 1.87473 -0.00014 -0.00186 -0.00106 -0.00292 1.87182 A24 1.88882 -0.00019 0.00086 -0.00140 -0.00055 1.88827 A25 1.90781 -0.00009 0.01073 0.00770 0.01783 1.92564 A26 1.88763 0.00115 0.01886 0.00273 0.02098 1.90861 A27 1.82160 0.00086 0.00566 0.02309 0.02749 1.84908 D1 -3.08167 -0.00006 0.00870 -0.01256 -0.00384 -3.08551 D2 -1.02134 -0.00024 0.00470 -0.01545 -0.01078 -1.03212 D3 1.09256 0.00022 0.00228 -0.00236 -0.00006 1.09250 D4 -0.98713 -0.00009 0.00790 -0.01273 -0.00482 -0.99195 D5 1.07319 -0.00027 0.00390 -0.01562 -0.01175 1.06144 D6 -3.09609 0.00019 0.00148 -0.00252 -0.00104 -3.09713 D7 1.10858 0.00001 0.00648 -0.00919 -0.00269 1.10589 D8 -3.11429 -0.00017 0.00248 -0.01208 -0.00962 -3.12391 D9 -1.00038 0.00029 0.00007 0.00102 0.00109 -0.99929 D10 3.12439 0.00021 0.01216 -0.00315 0.00902 3.13341 D11 -1.03126 0.00030 0.01333 0.00214 0.01548 -1.01578 D12 0.99229 0.00011 0.01244 -0.00046 0.01199 1.00429 D13 1.06061 0.00016 0.01807 -0.00352 0.01454 1.07515 D14 -3.09504 0.00025 0.01924 0.00177 0.02099 -3.07405 D15 -1.07149 0.00006 0.01835 -0.00083 0.01751 -1.05398 D16 -1.05592 -0.00034 0.00673 -0.00859 -0.00186 -1.05778 D17 1.07161 -0.00024 0.00790 -0.00330 0.00460 1.07621 D18 3.09516 -0.00043 0.00701 -0.00590 0.00111 3.09628 D19 -2.78129 -0.00121 -0.05041 -0.09568 -0.14643 -2.92772 D20 -0.80809 0.00035 -0.02958 -0.06326 -0.09249 -0.90058 D21 1.37566 -0.00135 -0.04931 -0.09059 -0.14017 1.23549 D22 -2.93433 0.00021 -0.02849 -0.05817 -0.08623 -3.02056 D23 -0.70258 -0.00119 -0.05820 -0.08723 -0.14587 -0.84845 D24 1.27061 0.00037 -0.03737 -0.05482 -0.09192 1.17869 D25 -3.10344 0.00018 0.00545 0.01015 0.01560 -3.08783 D26 -1.01215 0.00017 0.00505 0.00957 0.01462 -0.99752 D27 1.09407 0.00019 0.00749 0.01011 0.01761 1.11168 D28 1.06609 0.00002 0.00487 0.00422 0.00908 1.07518 D29 -3.12580 0.00000 0.00447 0.00363 0.00810 -3.11770 D30 -1.01959 0.00002 0.00691 0.00418 0.01109 -1.00850 D31 -0.97736 -0.00014 0.00742 0.00065 0.00807 -0.96929 D32 1.11393 -0.00015 0.00703 0.00006 0.00709 1.12102 D33 -3.06304 -0.00013 0.00946 0.00061 0.01007 -3.05297 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.175304 0.001800 NO RMS Displacement 0.032871 0.001200 NO Predicted change in Energy=-3.473795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015674 0.026306 -0.036515 2 6 0 -0.015831 0.055261 1.491707 3 6 0 1.405901 0.022470 2.074572 4 6 0 1.457945 0.060360 3.605582 5 1 0 2.493172 0.089763 3.963516 6 1 0 0.946763 0.947289 4.002765 7 1 0 0.988637 -0.828761 4.041373 8 1 0 1.903264 -0.886735 1.711808 9 1 0 1.962620 0.879127 1.670610 10 1 0 -0.483081 1.009378 1.806003 11 7 0 -0.773200 -1.115964 1.964011 12 1 0 -0.986248 -1.023182 2.953480 13 1 0 -1.670773 -1.151658 1.487111 14 1 0 -0.994475 0.106812 -0.458373 15 1 0 0.609147 0.857785 -0.431671 16 1 0 0.456066 -0.913207 -0.390528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528821 0.000000 3 C 2.527733 1.536922 0.000000 4 C 3.917420 2.576918 1.532363 0.000000 5 H 4.705558 3.522233 2.180550 1.095754 0.000000 6 H 4.246283 2.833322 2.187242 1.098046 1.768692 7 H 4.278665 2.879453 2.183348 1.095765 1.764476 8 H 2.730069 2.149122 1.098008 2.163719 2.524228 9 H 2.726202 2.150588 1.098627 2.160831 2.482337 10 H 2.147105 1.107900 2.148109 2.811885 3.789279 11 N 2.434997 1.472565 2.461044 3.009402 4.015095 12 H 3.323453 2.059497 2.754676 2.751977 3.790142 13 H 2.559911 2.048294 3.345087 3.968096 5.001215 14 H 1.097656 2.182479 3.490664 4.746815 5.631792 15 H 1.095315 2.175782 2.759316 4.201876 4.843251 16 H 1.096337 2.168738 2.802569 4.233260 4.910545 6 7 8 9 10 6 H 0.000000 7 H 1.776963 0.000000 8 H 3.086588 2.503354 0.000000 9 H 2.544711 3.079942 1.767340 0.000000 10 H 2.621845 3.246781 3.049387 2.452906 0.000000 11 N 3.372211 2.738976 2.698075 3.398703 2.150864 12 H 2.953013 2.263069 3.147959 3.736355 2.387714 13 H 4.193518 3.701483 3.590879 4.166450 2.486440 14 H 4.937263 5.005572 3.754160 3.724709 2.490693 15 H 4.448171 4.795475 3.051654 2.500387 2.494620 16 H 4.796170 4.464584 2.552430 3.119368 3.066444 11 12 13 14 15 11 N 0.000000 12 H 1.016389 0.000000 13 H 1.017028 1.623366 0.000000 14 H 2.722515 3.594119 2.413718 0.000000 15 H 3.397920 4.188385 3.594109 1.770954 0.000000 16 H 2.663842 3.643453 2.847074 1.774573 1.778072 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781151 -0.715435 -0.012779 2 6 0 0.488012 0.023209 0.332895 3 6 0 -0.736858 -0.711752 -0.234251 4 6 0 -2.075883 -0.036732 0.081182 5 1 0 -2.914917 -0.630137 -0.299041 6 1 0 -2.220288 0.082442 1.163147 7 1 0 -2.141152 0.953369 -0.383728 8 1 0 -0.613133 -0.793398 -1.322206 9 1 0 -0.741179 -1.733819 0.168667 10 1 0 0.386927 0.037562 1.436081 11 7 0 0.560402 1.379623 -0.235742 12 1 0 -0.183674 1.960605 0.140898 13 1 0 1.431099 1.819608 0.051740 14 1 0 2.653736 -0.225368 0.438085 15 1 0 1.752353 -1.747400 0.353190 16 1 0 1.928876 -0.736570 -1.098913 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8225466 3.3989464 2.6102911 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5071027649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.84D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000348 0.000122 -0.001802 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.800063470 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545796 0.000144342 -0.000974526 2 6 -0.000388621 -0.000592288 0.000805551 3 6 -0.000170280 0.000014010 0.000000506 4 6 0.000103481 0.000187525 -0.000133097 5 1 0.000009101 -0.000074780 0.000026324 6 1 -0.000091154 -0.000110815 -0.000029769 7 1 0.000089813 -0.000039041 0.000305569 8 1 0.000037583 0.000071146 0.000117269 9 1 0.000082216 -0.000038878 0.000000742 10 1 0.000090100 0.000203131 -0.000180039 11 7 0.001856620 -0.000705129 -0.001237895 12 1 -0.000080063 0.000426745 0.001611022 13 1 -0.001879944 0.000124286 -0.000513185 14 1 0.000026613 -0.000015434 0.000097505 15 1 -0.000092560 0.000343358 -0.000184201 16 1 -0.000138700 0.000061823 0.000288223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879944 RMS 0.000560943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892208 RMS 0.000343663 Search for a local minimum. Step number 6 out of a maximum of 85 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 4 5 6 DE= -3.69D-04 DEPred=-3.47D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.4270D+00 9.1233D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 9.12D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00243 0.00289 0.00424 0.03329 Eigenvalues --- 0.04325 0.04698 0.04748 0.05361 0.05431 Eigenvalues --- 0.05463 0.05487 0.05797 0.06153 0.08584 Eigenvalues --- 0.12412 0.15225 0.15795 0.15999 0.16000 Eigenvalues --- 0.16005 0.16010 0.16086 0.17605 0.18402 Eigenvalues --- 0.20952 0.21929 0.28624 0.28953 0.29995 Eigenvalues --- 0.31489 0.31967 0.31995 0.32110 0.32134 Eigenvalues --- 0.32151 0.32173 0.32342 0.34076 0.40212 Eigenvalues --- 0.45268 0.50571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.83059581D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14664 -0.14664 Iteration 1 RMS(Cart)= 0.01758626 RMS(Int)= 0.00029799 Iteration 2 RMS(Cart)= 0.00031344 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88905 0.00077 0.00008 0.00237 0.00245 2.89150 R2 2.07427 -0.00006 -0.00031 -0.00006 -0.00037 2.07390 R3 2.06984 0.00027 -0.00030 0.00079 0.00049 2.07033 R4 2.07178 -0.00020 -0.00043 -0.00058 -0.00101 2.07077 R5 2.90436 0.00017 -0.00047 0.00158 0.00111 2.90547 R6 2.09363 0.00008 0.00043 0.00041 0.00084 2.09447 R7 2.78274 0.00014 -0.00334 0.00119 -0.00215 2.78060 R8 2.89575 0.00017 -0.00008 0.00060 0.00052 2.89627 R9 2.07493 -0.00008 -0.00020 -0.00030 -0.00050 2.07443 R10 2.07611 0.00001 -0.00052 0.00025 -0.00027 2.07583 R11 2.07068 0.00002 -0.00030 0.00005 -0.00025 2.07043 R12 2.07501 -0.00005 -0.00036 -0.00011 -0.00047 2.07453 R13 2.07069 0.00011 -0.00025 0.00034 0.00009 2.07078 R14 1.92070 0.00163 -0.00063 0.00316 0.00253 1.92323 R15 1.92190 0.00189 -0.00032 0.00404 0.00372 1.92562 A1 1.94316 -0.00014 0.00016 -0.00145 -0.00129 1.94187 A2 1.93630 0.00023 -0.00023 0.00162 0.00140 1.93769 A3 1.92547 -0.00033 -0.00007 -0.00199 -0.00206 1.92341 A4 1.88000 -0.00008 -0.00008 -0.00068 -0.00075 1.87925 A5 1.88433 0.00014 -0.00018 0.00004 -0.00014 1.88418 A6 1.89272 0.00018 0.00041 0.00255 0.00296 1.89568 A7 1.93866 -0.00010 -0.00025 -0.00055 -0.00081 1.93785 A8 1.88449 -0.00014 -0.00025 -0.00342 -0.00368 1.88082 A9 1.89246 0.00031 -0.00136 0.00287 0.00152 1.89398 A10 1.87646 -0.00002 -0.00059 -0.00266 -0.00326 1.87319 A11 1.91470 -0.00007 0.00039 0.00280 0.00318 1.91788 A12 1.95742 0.00001 0.00208 0.00080 0.00289 1.96031 A13 1.99303 0.00027 0.00068 0.00206 0.00274 1.99577 A14 1.88745 0.00003 0.00023 0.00129 0.00152 1.88897 A15 1.88881 -0.00009 -0.00122 -0.00012 -0.00133 1.88748 A16 1.91260 -0.00012 0.00025 -0.00014 0.00010 1.91269 A17 1.90803 -0.00013 0.00000 -0.00229 -0.00229 1.90574 A18 1.86989 0.00002 0.00000 -0.00095 -0.00095 1.86894 A19 1.93812 -0.00004 -0.00024 -0.00037 -0.00062 1.93750 A20 1.94503 -0.00009 0.00017 -0.00045 -0.00028 1.94475 A21 1.94201 0.00041 0.00062 0.00278 0.00340 1.94540 A22 1.87548 0.00007 -0.00008 0.00037 0.00030 1.87578 A23 1.87182 -0.00021 -0.00043 -0.00176 -0.00219 1.86963 A24 1.88827 -0.00016 -0.00008 -0.00070 -0.00079 1.88748 A25 1.92564 -0.00069 0.00261 -0.00311 -0.00056 1.92508 A26 1.90861 0.00018 0.00308 0.00349 0.00650 1.91511 A27 1.84908 0.00004 0.00403 -0.00202 0.00188 1.85097 D1 -3.08551 0.00000 -0.00056 -0.01471 -0.01527 -3.10078 D2 -1.03212 -0.00017 -0.00158 -0.02031 -0.02189 -1.05401 D3 1.09250 -0.00006 -0.00001 -0.01968 -0.01969 1.07281 D4 -0.99195 -0.00003 -0.00071 -0.01544 -0.01615 -1.00810 D5 1.06144 -0.00020 -0.00172 -0.02104 -0.02277 1.03867 D6 -3.09713 -0.00009 -0.00015 -0.02041 -0.02057 -3.11769 D7 1.10589 0.00013 -0.00039 -0.01250 -0.01289 1.09300 D8 -3.12391 -0.00004 -0.00141 -0.01810 -0.01951 3.13977 D9 -0.99929 0.00007 0.00016 -0.01747 -0.01731 -1.01660 D10 3.13341 -0.00026 0.00132 -0.02465 -0.02333 3.11008 D11 -1.01578 -0.00020 0.00227 -0.02250 -0.02022 -1.03600 D12 1.00429 -0.00021 0.00176 -0.02300 -0.02124 0.98304 D13 1.07515 -0.00002 0.00213 -0.01861 -0.01648 1.05867 D14 -3.07405 0.00004 0.00308 -0.01645 -0.01338 -3.08742 D15 -1.05398 0.00003 0.00257 -0.01696 -0.01439 -1.06837 D16 -1.05778 0.00002 -0.00027 -0.01961 -0.01988 -1.07766 D17 1.07621 0.00008 0.00067 -0.01745 -0.01677 1.05944 D18 3.09628 0.00008 0.00016 -0.01796 -0.01779 3.07848 D19 -2.92772 -0.00005 -0.02147 -0.02309 -0.04459 -2.97231 D20 -0.90058 -0.00029 -0.01356 -0.02528 -0.03880 -0.93938 D21 1.23549 -0.00009 -0.02056 -0.02591 -0.04650 1.18899 D22 -3.02056 -0.00032 -0.01265 -0.02810 -0.04071 -3.06127 D23 -0.84845 -0.00002 -0.02139 -0.02496 -0.04639 -0.89484 D24 1.17869 -0.00026 -0.01348 -0.02715 -0.04060 1.13808 D25 -3.08783 0.00008 0.00229 0.01381 0.01610 -3.07173 D26 -0.99752 0.00008 0.00214 0.01373 0.01588 -0.98165 D27 1.11168 0.00010 0.00258 0.01444 0.01703 1.12871 D28 1.07518 -0.00006 0.00133 0.01082 0.01215 1.08732 D29 -3.11770 -0.00006 0.00119 0.01073 0.01192 -3.10578 D30 -1.00850 -0.00004 0.00163 0.01145 0.01307 -0.99543 D31 -0.96929 0.00006 0.00118 0.01338 0.01456 -0.95473 D32 1.12102 0.00006 0.00104 0.01330 0.01433 1.13535 D33 -3.05297 0.00008 0.00148 0.01401 0.01549 -3.03748 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.057050 0.001800 NO RMS Displacement 0.017596 0.001200 NO Predicted change in Energy=-4.413382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018950 0.033437 -0.039799 2 6 0 -0.017554 0.049289 1.489801 3 6 0 1.403245 0.009902 2.076070 4 6 0 1.457045 0.066916 3.606701 5 1 0 2.492633 0.106938 3.962150 6 1 0 0.941265 0.955557 3.993283 7 1 0 0.995260 -0.818757 4.057415 8 1 0 1.894567 -0.906598 1.724410 9 1 0 1.967316 0.857228 1.663117 10 1 0 -0.479167 1.005663 1.807119 11 7 0 -0.781977 -1.120295 1.951139 12 1 0 -0.960673 -1.053371 2.950820 13 1 0 -1.696395 -1.132676 1.501655 14 1 0 -0.991343 0.103140 -0.462729 15 1 0 0.600847 0.876728 -0.427788 16 1 0 0.471563 -0.898058 -0.397912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530118 0.000000 3 C 2.528582 1.537509 0.000000 4 C 3.919975 2.579927 1.532637 0.000000 5 H 4.705327 3.523758 2.180247 1.095622 0.000000 6 H 4.238717 2.829855 2.187097 1.097797 1.768577 7 H 4.297276 2.893430 2.186059 1.095812 1.762983 8 H 2.741175 2.150574 1.097741 2.163834 2.528323 9 H 2.715637 2.150004 1.098484 2.159281 2.474762 10 H 2.145799 1.108345 2.146473 2.805113 3.779346 11 N 2.436477 1.471428 2.463361 3.027140 4.034022 12 H 3.329357 2.059104 2.735662 2.744191 3.780797 13 H 2.584243 2.053214 3.353089 3.976735 5.013844 14 H 1.097461 2.182553 3.491167 4.749335 5.631843 15 H 1.095572 2.178123 2.768489 4.203091 4.841795 16 H 1.095804 2.167986 2.795177 4.235479 4.909672 6 7 8 9 10 6 H 0.000000 7 H 1.776294 0.000000 8 H 3.086129 2.501875 0.000000 9 H 2.547964 3.080013 1.766390 0.000000 10 H 2.607575 3.250580 3.049294 2.455208 0.000000 11 N 3.383648 2.772344 2.694617 3.398848 2.152239 12 H 2.956331 2.259484 3.110951 3.725814 2.404064 13 H 4.186428 3.724978 3.604961 4.172358 2.479405 14 H 4.931291 5.022767 3.759206 3.720421 2.495814 15 H 4.434858 4.811161 3.079922 2.497899 2.485531 16 H 4.789479 4.486701 2.555243 3.092919 3.064344 11 12 13 14 15 11 N 0.000000 12 H 1.017729 0.000000 13 H 1.018994 1.627162 0.000000 14 H 2.714293 3.604273 2.425520 0.000000 15 H 3.399941 4.192687 3.610786 1.770517 0.000000 16 H 2.671852 3.645467 2.891962 1.773892 1.779740 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778640 -0.724578 -0.009061 2 6 0 0.488341 0.025207 0.328889 3 6 0 -0.738954 -0.702814 -0.243532 4 6 0 -2.079573 -0.038368 0.088476 5 1 0 -2.917853 -0.637594 -0.283818 6 1 0 -2.212482 0.077048 1.172068 7 1 0 -2.161213 0.952277 -0.372783 8 1 0 -0.621254 -0.769967 -1.332877 9 1 0 -0.739189 -1.730313 0.144946 10 1 0 0.381752 0.034589 1.432058 11 7 0 0.574307 1.381277 -0.235722 12 1 0 -0.193797 1.955157 0.105525 13 1 0 1.428734 1.834117 0.085588 14 1 0 2.653365 -0.230559 0.432778 15 1 0 1.748217 -1.751029 0.372715 16 1 0 1.922850 -0.759342 -1.094778 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8039601 3.3895100 2.6038638 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3758296444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.88D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000656 -0.000040 0.001054 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.800115759 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293853 -0.000124476 -0.000223565 2 6 -0.000317427 0.000602611 0.000037259 3 6 -0.000372240 -0.000159904 0.000026823 4 6 -0.000024198 0.000043255 -0.000180003 5 1 0.000113337 -0.000050794 0.000026181 6 1 -0.000103748 0.000003360 0.000012048 7 1 -0.000089035 -0.000103398 0.000262621 8 1 0.000052390 -0.000088558 -0.000038470 9 1 -0.000013348 0.000022826 -0.000057123 10 1 -0.000082925 -0.000036259 0.000075622 11 7 0.000964438 -0.001095504 -0.000481648 12 1 -0.000136284 0.000376714 0.000431158 13 1 -0.000187275 0.000596644 0.000132677 14 1 -0.000080869 -0.000023551 0.000045319 15 1 -0.000012081 0.000124533 0.000024745 16 1 -0.000004589 -0.000087500 -0.000093643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095504 RMS 0.000292992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680979 RMS 0.000176852 Search for a local minimum. Step number 7 out of a maximum of 85 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 5 6 7 DE= -5.23D-05 DEPred=-4.41D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.5344D+00 4.1803D-01 Trust test= 1.18D+00 RLast= 1.39D-01 DXMaxT set to 9.12D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00237 0.00288 0.00372 0.03328 Eigenvalues --- 0.04461 0.04747 0.04784 0.05367 0.05429 Eigenvalues --- 0.05471 0.05522 0.05787 0.06234 0.08614 Eigenvalues --- 0.12441 0.15288 0.15694 0.15991 0.16000 Eigenvalues --- 0.16000 0.16062 0.16321 0.17560 0.18939 Eigenvalues --- 0.21151 0.22162 0.28902 0.29001 0.30016 Eigenvalues --- 0.31482 0.31987 0.32003 0.32112 0.32133 Eigenvalues --- 0.32152 0.32199 0.32341 0.34027 0.39841 Eigenvalues --- 0.45018 0.50690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.77209815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20570 -0.19015 -0.01555 Iteration 1 RMS(Cart)= 0.00807334 RMS(Int)= 0.00007824 Iteration 2 RMS(Cart)= 0.00007737 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89150 0.00025 0.00051 0.00036 0.00087 2.89237 R2 2.07390 0.00006 -0.00011 0.00006 -0.00005 2.07385 R3 2.07033 0.00008 0.00007 -0.00016 -0.00009 2.07024 R4 2.07077 0.00011 -0.00025 0.00015 -0.00011 2.07066 R5 2.90547 -0.00037 0.00018 -0.00122 -0.00104 2.90443 R6 2.09447 0.00002 0.00022 0.00000 0.00022 2.09469 R7 2.78060 -0.00021 -0.00080 0.00029 -0.00051 2.78009 R8 2.89627 0.00011 0.00010 0.00029 0.00039 2.89665 R9 2.07443 0.00011 -0.00013 0.00012 -0.00001 2.07442 R10 2.07583 0.00003 -0.00011 -0.00006 -0.00017 2.07567 R11 2.07043 0.00011 -0.00008 0.00013 0.00005 2.07047 R12 2.07453 0.00006 -0.00014 -0.00001 -0.00015 2.07438 R13 2.07078 0.00022 -0.00001 0.00050 0.00049 2.07127 R14 1.92323 0.00047 0.00045 0.00099 0.00144 1.92467 R15 1.92562 0.00010 0.00073 0.00065 0.00138 1.92700 A1 1.94187 -0.00013 -0.00025 -0.00095 -0.00120 1.94068 A2 1.93769 -0.00007 0.00026 -0.00115 -0.00089 1.93680 A3 1.92341 0.00013 -0.00043 0.00135 0.00092 1.92433 A4 1.87925 0.00006 -0.00016 0.00012 -0.00004 1.87920 A5 1.88418 -0.00002 -0.00005 -0.00025 -0.00030 1.88388 A6 1.89568 0.00003 0.00065 0.00092 0.00157 1.89725 A7 1.93785 0.00011 -0.00019 0.00041 0.00021 1.93807 A8 1.88082 -0.00003 -0.00078 0.00167 0.00088 1.88170 A9 1.89398 0.00023 0.00017 0.00001 0.00018 1.89416 A10 1.87319 0.00010 -0.00073 0.00057 -0.00017 1.87302 A11 1.91788 -0.00042 0.00070 -0.00288 -0.00219 1.91570 A12 1.96031 0.00002 0.00082 0.00033 0.00115 1.96146 A13 1.99577 -0.00010 0.00064 -0.00041 0.00023 1.99600 A14 1.88897 0.00004 0.00034 -0.00017 0.00017 1.88914 A15 1.88748 -0.00002 -0.00040 0.00004 -0.00036 1.88712 A16 1.91269 0.00003 0.00005 0.00038 0.00042 1.91312 A17 1.90574 0.00006 -0.00047 0.00024 -0.00023 1.90551 A18 1.86894 -0.00002 -0.00020 -0.00007 -0.00026 1.86868 A19 1.93750 -0.00005 -0.00015 -0.00023 -0.00038 1.93712 A20 1.94475 -0.00007 -0.00004 -0.00052 -0.00055 1.94420 A21 1.94540 0.00027 0.00076 0.00183 0.00259 1.94799 A22 1.87578 0.00006 0.00005 0.00036 0.00041 1.87619 A23 1.86963 -0.00010 -0.00050 -0.00050 -0.00100 1.86863 A24 1.88748 -0.00012 -0.00017 -0.00100 -0.00117 1.88631 A25 1.92508 -0.00046 0.00016 -0.00220 -0.00205 1.92304 A26 1.91511 -0.00068 0.00166 -0.00343 -0.00178 1.91333 A27 1.85097 0.00014 0.00082 -0.00196 -0.00117 1.84980 D1 -3.10078 -0.00016 -0.00320 -0.00705 -0.01025 -3.11103 D2 -1.05401 0.00001 -0.00467 -0.00513 -0.00980 -1.06381 D3 1.07281 0.00014 -0.00405 -0.00374 -0.00779 1.06502 D4 -1.00810 -0.00021 -0.00340 -0.00830 -0.01170 -1.01980 D5 1.03867 -0.00005 -0.00487 -0.00639 -0.01125 1.02742 D6 -3.11769 0.00008 -0.00425 -0.00499 -0.00924 -3.12693 D7 1.09300 -0.00014 -0.00269 -0.00701 -0.00970 1.08330 D8 3.13977 0.00003 -0.00416 -0.00509 -0.00926 3.13051 D9 -1.01660 0.00016 -0.00354 -0.00370 -0.00724 -1.02384 D10 3.11008 -0.00001 -0.00466 -0.00041 -0.00507 3.10502 D11 -1.03600 0.00000 -0.00392 -0.00033 -0.00424 -1.04025 D12 0.98304 -0.00001 -0.00418 -0.00047 -0.00466 0.97839 D13 1.05867 -0.00009 -0.00316 -0.00299 -0.00615 1.05251 D14 -3.08742 -0.00008 -0.00243 -0.00290 -0.00533 -3.09275 D15 -1.06837 -0.00009 -0.00269 -0.00305 -0.00574 -1.07411 D16 -1.07766 0.00007 -0.00412 -0.00202 -0.00613 -1.08380 D17 1.05944 0.00008 -0.00338 -0.00193 -0.00531 1.05413 D18 3.07848 0.00007 -0.00364 -0.00208 -0.00572 3.07276 D19 -2.97231 0.00014 -0.01145 -0.01005 -0.02151 -2.99382 D20 -0.93938 -0.00037 -0.00942 -0.01575 -0.02516 -0.96455 D21 1.18899 0.00011 -0.01174 -0.00879 -0.02054 1.16845 D22 -3.06127 -0.00039 -0.00971 -0.01448 -0.02419 -3.08546 D23 -0.89484 0.00025 -0.01181 -0.00777 -0.01959 -0.91443 D24 1.13808 -0.00025 -0.00978 -0.01347 -0.02324 1.11484 D25 -3.07173 0.00003 0.00355 0.00018 0.00374 -3.06799 D26 -0.98165 0.00002 0.00349 0.00014 0.00363 -0.97802 D27 1.12871 0.00000 0.00378 -0.00024 0.00354 1.13225 D28 1.08732 0.00002 0.00264 0.00041 0.00305 1.09037 D29 -3.10578 0.00001 0.00258 0.00036 0.00294 -3.10284 D30 -0.99543 -0.00001 0.00286 -0.00001 0.00285 -0.99258 D31 -0.95473 -0.00001 0.00312 0.00013 0.00325 -0.95147 D32 1.13535 -0.00002 0.00306 0.00009 0.00315 1.13850 D33 -3.03748 -0.00004 0.00334 -0.00029 0.00306 -3.03442 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.033278 0.001800 NO RMS Displacement 0.008077 0.001200 NO Predicted change in Energy=-1.187409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020568 0.035055 -0.042080 2 6 0 -0.017686 0.048796 1.487958 3 6 0 1.401726 0.005955 2.075900 4 6 0 1.454221 0.067750 3.606597 5 1 0 2.489666 0.108802 3.962421 6 1 0 0.938164 0.957786 3.989356 7 1 0 0.992278 -0.815569 4.062366 8 1 0 1.890446 -0.913077 1.727241 9 1 0 1.969020 0.850076 1.661038 10 1 0 -0.478257 1.005211 1.807074 11 7 0 -0.781747 -1.121588 1.947001 12 1 0 -0.943063 -1.064175 2.950996 13 1 0 -1.704823 -1.119457 1.513680 14 1 0 -0.990312 0.096823 -0.464774 15 1 0 0.594688 0.884736 -0.427570 16 1 0 0.480694 -0.892082 -0.401751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530577 0.000000 3 C 2.528692 1.536959 0.000000 4 C 3.920366 2.579826 1.532843 0.000000 5 H 4.705095 3.523264 2.180173 1.095648 0.000000 6 H 4.236259 2.827880 2.186821 1.097717 1.768801 7 H 4.302819 2.897366 2.188286 1.096070 1.762561 8 H 2.743337 2.150215 1.097738 2.164322 2.529690 9 H 2.713178 2.149188 1.098396 2.159225 2.473242 10 H 2.146951 1.108463 2.145954 2.802068 3.775929 11 N 2.436796 1.471159 2.460798 3.027926 4.034591 12 H 3.330975 2.058035 2.721949 2.730941 3.765964 13 H 2.594274 2.052293 3.351610 3.971060 5.009860 14 H 1.097435 2.182079 3.490720 4.748962 5.631203 15 H 1.095524 2.177853 2.773252 4.204850 4.844073 16 H 1.095748 2.169017 2.791688 4.235078 4.907518 6 7 8 9 10 6 H 0.000000 7 H 1.775682 0.000000 8 H 3.086119 2.503801 0.000000 9 H 2.548594 3.081359 1.766145 0.000000 10 H 2.602086 3.250239 3.049091 2.456534 0.000000 11 N 3.384244 2.777694 2.689310 3.396463 2.152896 12 H 2.950514 2.245549 3.090174 3.715990 2.409764 13 H 4.174840 3.723238 3.607514 4.171079 2.470781 14 H 4.929457 5.025745 3.758137 3.720768 2.499732 15 H 4.430863 4.817534 3.091008 2.500455 2.481805 16 H 4.786764 4.493986 2.553517 3.083071 3.065651 11 12 13 14 15 11 N 0.000000 12 H 1.018492 0.000000 13 H 1.019726 1.627640 0.000000 14 H 2.710107 3.607996 2.429844 0.000000 15 H 3.399779 4.192570 3.615659 1.770428 0.000000 16 H 2.676390 3.646589 2.914971 1.773630 1.780658 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780033 -0.723770 -0.008569 2 6 0 0.488800 0.025675 0.328648 3 6 0 -0.737371 -0.701198 -0.246159 4 6 0 -2.079165 -0.041131 0.090752 5 1 0 -2.916470 -0.642217 -0.280809 6 1 0 -2.209090 0.071265 1.174943 7 1 0 -2.167290 0.950868 -0.367004 8 1 0 -0.620496 -0.763099 -1.335901 9 1 0 -0.735235 -1.730492 0.137276 10 1 0 0.380034 0.034481 1.431726 11 7 0 0.573775 1.381188 -0.236748 12 1 0 -0.207445 1.947512 0.089286 13 1 0 1.416728 1.842445 0.104591 14 1 0 2.654365 -0.223578 0.426995 15 1 0 1.753120 -1.746794 0.382418 16 1 0 1.921565 -0.766162 -1.094311 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8068961 3.3889566 2.6047294 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3874010220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.88D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 -0.000039 -0.000723 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -213.800130688 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017700 0.000013513 0.000118129 2 6 -0.000043856 0.000355652 -0.000085300 3 6 -0.000154041 -0.000098846 0.000075805 4 6 0.000019391 0.000032401 -0.000105326 5 1 0.000090254 -0.000015090 0.000034872 6 1 -0.000057504 0.000077058 0.000037184 7 1 -0.000023032 -0.000067044 0.000070904 8 1 0.000048151 -0.000084079 -0.000040445 9 1 0.000064479 0.000060518 0.000002224 10 1 -0.000132911 -0.000108985 -0.000002699 11 7 0.000034647 -0.000879676 -0.000173838 12 1 -0.000148549 0.000283984 -0.000125583 13 1 0.000262489 0.000393426 0.000330076 14 1 -0.000078112 -0.000003086 -0.000026779 15 1 0.000076824 0.000090049 -0.000065927 16 1 0.000024069 -0.000049795 -0.000043297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879676 RMS 0.000180685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431627 RMS 0.000105963 Search for a local minimum. Step number 8 out of a maximum of 85 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 5 6 7 8 DE= -1.49D-05 DEPred=-1.19D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 1.5344D+00 1.9596D-01 Trust test= 1.26D+00 RLast= 6.53D-02 DXMaxT set to 9.12D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00248 0.00288 0.00381 0.03324 Eigenvalues --- 0.04501 0.04693 0.04760 0.04816 0.05374 Eigenvalues --- 0.05463 0.05474 0.05526 0.06047 0.08631 Eigenvalues --- 0.12436 0.15341 0.15697 0.15968 0.15999 Eigenvalues --- 0.16003 0.16071 0.16326 0.16848 0.18157 Eigenvalues --- 0.21092 0.22230 0.28906 0.29079 0.30177 Eigenvalues --- 0.31526 0.31984 0.32004 0.32109 0.32134 Eigenvalues --- 0.32147 0.32273 0.32331 0.33521 0.40417 Eigenvalues --- 0.44800 0.55340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.40972664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54592 -0.50378 -0.12896 0.08682 Iteration 1 RMS(Cart)= 0.00596120 RMS(Int)= 0.00002723 Iteration 2 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89237 0.00002 0.00053 -0.00039 0.00014 2.89251 R2 2.07385 0.00008 0.00014 0.00000 0.00014 2.07399 R3 2.07024 0.00013 0.00015 0.00015 0.00030 2.07054 R4 2.07066 0.00007 0.00015 -0.00019 -0.00004 2.07063 R5 2.90443 0.00002 -0.00024 0.00009 -0.00015 2.90428 R6 2.09469 -0.00004 -0.00010 -0.00021 -0.00031 2.09438 R7 2.78009 0.00010 0.00161 -0.00007 0.00154 2.78163 R8 2.89665 0.00004 0.00028 -0.00009 0.00020 2.89685 R9 2.07442 0.00010 0.00010 0.00008 0.00018 2.07460 R10 2.07567 0.00008 0.00020 -0.00011 0.00010 2.07576 R11 2.07047 0.00010 0.00020 -0.00001 0.00018 2.07066 R12 2.07438 0.00010 0.00011 0.00007 0.00018 2.07457 R13 2.07127 0.00009 0.00042 -0.00017 0.00025 2.07152 R14 1.92467 -0.00008 0.00127 -0.00064 0.00063 1.92530 R15 1.92700 -0.00038 0.00110 -0.00084 0.00026 1.92726 A1 1.94068 -0.00002 -0.00080 0.00041 -0.00039 1.94028 A2 1.93680 0.00003 -0.00029 0.00020 -0.00009 1.93671 A3 1.92433 0.00002 0.00046 -0.00018 0.00028 1.92462 A4 1.87920 0.00000 -0.00001 0.00012 0.00011 1.87931 A5 1.88388 -0.00001 -0.00006 -0.00024 -0.00030 1.88358 A6 1.89725 -0.00003 0.00074 -0.00034 0.00040 1.89765 A7 1.93807 0.00000 0.00023 0.00020 0.00044 1.93850 A8 1.88170 -0.00002 0.00048 -0.00040 0.00007 1.88177 A9 1.89416 0.00009 0.00097 -0.00050 0.00046 1.89462 A10 1.87302 0.00008 0.00012 0.00074 0.00086 1.87389 A11 1.91570 -0.00007 -0.00129 0.00043 -0.00086 1.91483 A12 1.96146 -0.00007 -0.00049 -0.00046 -0.00094 1.96051 A13 1.99600 0.00007 -0.00017 0.00077 0.00060 1.99660 A14 1.88914 -0.00003 0.00002 -0.00002 0.00000 1.88914 A15 1.88712 0.00001 0.00047 -0.00033 0.00014 1.88726 A16 1.91312 0.00001 0.00009 0.00049 0.00058 1.91369 A17 1.90551 -0.00006 -0.00022 -0.00082 -0.00105 1.90446 A18 1.86868 0.00001 -0.00019 -0.00014 -0.00033 1.86835 A19 1.93712 -0.00001 -0.00009 -0.00004 -0.00013 1.93699 A20 1.94420 -0.00001 -0.00042 0.00022 -0.00020 1.94400 A21 1.94799 0.00005 0.00119 -0.00008 0.00111 1.94911 A22 1.87619 0.00001 0.00028 -0.00012 0.00016 1.87635 A23 1.86863 -0.00003 -0.00038 -0.00015 -0.00053 1.86810 A24 1.88631 -0.00002 -0.00063 0.00016 -0.00047 1.88584 A25 1.92304 -0.00032 -0.00269 -0.00101 -0.00367 1.91936 A26 1.91333 -0.00043 -0.00252 -0.00164 -0.00414 1.90920 A27 1.84980 0.00002 -0.00294 -0.00049 -0.00339 1.84641 D1 -3.11103 -0.00004 -0.00590 0.00273 -0.00318 -3.11420 D2 -1.06381 0.00003 -0.00534 0.00349 -0.00185 -1.06566 D3 1.06502 -0.00001 -0.00508 0.00240 -0.00267 1.06235 D4 -1.01980 -0.00004 -0.00665 0.00329 -0.00336 -1.02315 D5 1.02742 0.00004 -0.00608 0.00405 -0.00203 1.02539 D6 -3.12693 0.00000 -0.00582 0.00296 -0.00286 -3.12979 D7 1.08330 -0.00003 -0.00561 0.00288 -0.00273 1.08057 D8 3.13051 0.00005 -0.00504 0.00364 -0.00140 3.12911 D9 -1.02384 0.00000 -0.00478 0.00255 -0.00223 -1.02606 D10 3.10502 -0.00005 -0.00453 -0.00532 -0.00985 3.09516 D11 -1.04025 -0.00001 -0.00451 -0.00418 -0.00870 -1.04895 D12 0.97839 -0.00002 -0.00448 -0.00453 -0.00901 0.96938 D13 1.05251 -0.00006 -0.00531 -0.00538 -0.01069 1.04182 D14 -3.09275 -0.00003 -0.00529 -0.00425 -0.00954 -3.10229 D15 -1.07411 -0.00003 -0.00526 -0.00459 -0.00985 -1.08397 D16 -1.08380 0.00001 -0.00403 -0.00554 -0.00956 -1.09336 D17 1.05413 0.00004 -0.00401 -0.00440 -0.00841 1.04572 D18 3.07276 0.00004 -0.00397 -0.00475 -0.00872 3.06404 D19 -2.99382 0.00018 -0.00091 -0.00370 -0.00460 -2.99841 D20 -0.96455 -0.00022 -0.00734 -0.00584 -0.01320 -0.97774 D21 1.16845 0.00018 -0.00100 -0.00389 -0.00489 1.16356 D22 -3.08546 -0.00023 -0.00744 -0.00604 -0.01349 -3.09895 D23 -0.91443 0.00017 0.00001 -0.00481 -0.00478 -0.91922 D24 1.11484 -0.00024 -0.00642 -0.00696 -0.01338 1.10146 D25 -3.06799 0.00000 0.00136 0.00067 0.00204 -3.06596 D26 -0.97802 0.00000 0.00138 0.00064 0.00202 -0.97599 D27 1.13225 0.00001 0.00112 0.00094 0.00206 1.13430 D28 1.09037 -0.00001 0.00139 -0.00021 0.00118 1.09155 D29 -3.10284 -0.00001 0.00140 -0.00024 0.00117 -3.10167 D30 -0.99258 -0.00001 0.00114 0.00006 0.00120 -0.99138 D31 -0.95147 0.00001 0.00169 0.00016 0.00185 -0.94962 D32 1.13850 0.00001 0.00171 0.00013 0.00184 1.14034 D33 -3.03442 0.00002 0.00145 0.00043 0.00187 -3.03255 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.015967 0.001800 NO RMS Displacement 0.005960 0.001200 NO Predicted change in Energy=-5.199541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020977 0.038032 -0.042650 2 6 0 -0.017816 0.046022 1.487488 3 6 0 1.401071 0.001267 2.076350 4 6 0 1.453955 0.071031 3.606796 5 1 0 2.489667 0.112330 3.962110 6 1 0 0.939281 0.964018 3.984793 7 1 0 0.990929 -0.808823 4.068447 8 1 0 1.887137 -0.920857 1.731875 9 1 0 1.971472 0.841627 1.657993 10 1 0 -0.479876 1.000375 1.810029 11 7 0 -0.781539 -1.127071 1.942778 12 1 0 -0.937433 -1.072042 2.948099 13 1 0 -1.708218 -1.113823 1.517085 14 1 0 -0.990203 0.097959 -0.465082 15 1 0 0.592296 0.891310 -0.424793 16 1 0 0.483882 -0.886314 -0.405866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530651 0.000000 3 C 2.529065 1.536880 0.000000 4 C 3.920838 2.580349 1.532948 0.000000 5 H 4.705109 3.523581 2.180245 1.095744 0.000000 6 H 4.233324 2.827594 2.186846 1.097814 1.769063 7 H 4.308026 2.899944 2.189272 1.096202 1.762398 8 H 2.747901 2.150215 1.097833 2.164906 2.530705 9 H 2.709683 2.149262 1.098447 2.158582 2.471711 10 H 2.146947 1.108297 2.146416 2.798526 3.773362 11 N 2.437914 1.471975 2.460645 3.033453 4.039134 12 H 3.330975 2.056489 2.716715 2.731160 3.765099 13 H 2.598011 2.050263 3.350206 3.971159 5.010373 14 H 1.097509 2.181917 3.490905 4.749192 5.631140 15 H 1.095684 2.177973 2.775249 4.203453 4.842700 16 H 1.095728 2.169271 2.791134 4.237806 4.909142 6 7 8 9 10 6 H 0.000000 7 H 1.775565 0.000000 8 H 3.086556 2.505057 0.000000 9 H 2.548411 3.081516 1.766047 0.000000 10 H 2.597100 3.246061 3.049589 2.461183 0.000000 11 N 3.391711 2.785927 2.684928 3.396461 2.152824 12 H 2.956744 2.245672 3.079002 3.713251 2.408210 13 H 4.173279 3.726643 3.606931 4.169384 2.462615 14 H 4.926901 5.029913 3.760810 3.719141 2.500184 15 H 4.423815 4.820639 3.100287 2.498518 2.481104 16 H 4.786335 4.503618 2.557392 3.075421 3.065716 11 12 13 14 15 11 N 0.000000 12 H 1.018823 0.000000 13 H 1.019865 1.625932 0.000000 14 H 2.709618 3.608530 2.431655 0.000000 15 H 3.400982 4.191804 3.617155 1.770687 0.000000 16 H 2.678691 3.647425 2.924860 1.773479 1.781028 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779217 -0.726551 -0.006362 2 6 0 0.488740 0.025921 0.327322 3 6 0 -0.737866 -0.697618 -0.250545 4 6 0 -2.080133 -0.042210 0.093969 5 1 0 -2.917236 -0.642835 -0.279076 6 1 0 -2.207190 0.063268 1.179292 7 1 0 -2.172557 0.952600 -0.357106 8 1 0 -0.622686 -0.751871 -1.340970 9 1 0 -0.734479 -1.729724 0.125395 10 1 0 0.377640 0.036246 1.429988 11 7 0 0.577542 1.381885 -0.238528 12 1 0 -0.207326 1.945686 0.084132 13 1 0 1.415022 1.842856 0.116796 14 1 0 2.653645 -0.226260 0.429082 15 1 0 1.750171 -1.748543 0.387606 16 1 0 1.922454 -0.771862 -1.091742 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8004570 3.3860408 2.6034378 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3500288852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000560 0.000050 0.000326 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -213.800137480 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058822 0.000010797 0.000160350 2 6 0.000091193 0.000069675 -0.000011600 3 6 -0.000030863 0.000051263 0.000027322 4 6 -0.000023456 -0.000029426 -0.000037090 5 1 0.000031942 -0.000004090 0.000008327 6 1 -0.000001726 0.000028065 0.000003956 7 1 -0.000023683 -0.000040039 0.000020955 8 1 -0.000001674 -0.000028375 -0.000022452 9 1 0.000035412 0.000042881 -0.000007250 10 1 -0.000058162 -0.000024175 0.000006150 11 7 -0.000186188 -0.000218125 -0.000074597 12 1 -0.000039762 0.000087512 -0.000170711 13 1 0.000211510 0.000087912 0.000204295 14 1 -0.000024495 0.000007079 -0.000028512 15 1 0.000033566 -0.000001044 -0.000038590 16 1 0.000045208 -0.000039911 -0.000040552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218125 RMS 0.000078055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277977 RMS 0.000048415 Search for a local minimum. Step number 9 out of a maximum of 85 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 5 6 7 8 9 DE= -6.79D-06 DEPred=-5.20D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.5344D+00 1.1757D-01 Trust test= 1.31D+00 RLast= 3.92D-02 DXMaxT set to 9.12D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00255 0.00287 0.00356 0.03270 Eigenvalues --- 0.03529 0.04548 0.04755 0.04830 0.05365 Eigenvalues --- 0.05469 0.05472 0.05534 0.05959 0.08647 Eigenvalues --- 0.12383 0.15373 0.15679 0.15930 0.16003 Eigenvalues --- 0.16011 0.16069 0.16185 0.16453 0.18224 Eigenvalues --- 0.21187 0.22328 0.28906 0.29168 0.30286 Eigenvalues --- 0.31507 0.31984 0.32014 0.32111 0.32133 Eigenvalues --- 0.32157 0.32281 0.32390 0.33480 0.40435 Eigenvalues --- 0.44804 0.54073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.95893129D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10871 0.01016 -0.18103 0.05177 0.01039 Iteration 1 RMS(Cart)= 0.00183937 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89251 -0.00005 -0.00004 -0.00009 -0.00013 2.89238 R2 2.07399 0.00004 0.00005 0.00001 0.00007 2.07406 R3 2.07054 0.00003 0.00001 0.00009 0.00010 2.07064 R4 2.07063 0.00007 0.00008 0.00005 0.00013 2.07075 R5 2.90428 -0.00001 -0.00018 0.00004 -0.00014 2.90414 R6 2.09438 0.00000 -0.00009 0.00000 -0.00009 2.09429 R7 2.78163 0.00003 0.00048 0.00023 0.00071 2.78234 R8 2.89685 -0.00001 0.00004 -0.00006 -0.00001 2.89684 R9 2.07460 0.00003 0.00006 -0.00002 0.00005 2.07465 R10 2.07576 0.00006 0.00004 0.00009 0.00013 2.07590 R11 2.07066 0.00003 0.00006 0.00001 0.00007 2.07073 R12 2.07457 0.00003 0.00006 -0.00001 0.00005 2.07461 R13 2.07152 0.00005 0.00010 0.00004 0.00013 2.07166 R14 1.92530 -0.00016 0.00013 -0.00015 -0.00002 1.92528 R15 1.92726 -0.00028 -0.00002 -0.00021 -0.00022 1.92704 A1 1.94028 0.00002 -0.00012 0.00023 0.00011 1.94039 A2 1.93671 0.00004 -0.00019 0.00044 0.00025 1.93697 A3 1.92462 0.00001 0.00027 -0.00028 0.00000 1.92461 A4 1.87931 -0.00002 0.00006 -0.00008 -0.00002 1.87930 A5 1.88358 -0.00001 -0.00005 -0.00004 -0.00009 1.88349 A6 1.89765 -0.00004 0.00002 -0.00029 -0.00028 1.89737 A7 1.93850 -0.00001 0.00014 0.00004 0.00018 1.93868 A8 1.88177 0.00002 0.00036 -0.00013 0.00023 1.88200 A9 1.89462 -0.00002 0.00007 -0.00012 -0.00005 1.89457 A10 1.87389 0.00001 0.00032 0.00005 0.00037 1.87425 A11 1.91483 0.00003 -0.00058 0.00051 -0.00007 1.91476 A12 1.96051 -0.00003 -0.00029 -0.00036 -0.00066 1.95986 A13 1.99660 -0.00001 -0.00013 0.00014 0.00001 1.99661 A14 1.88914 -0.00002 -0.00009 -0.00030 -0.00039 1.88875 A15 1.88726 0.00002 0.00014 0.00023 0.00037 1.88763 A16 1.91369 0.00001 0.00009 -0.00014 -0.00005 1.91365 A17 1.90446 0.00000 0.00000 0.00008 0.00008 1.90454 A18 1.86835 0.00000 -0.00001 -0.00001 -0.00002 1.86833 A19 1.93699 -0.00001 0.00000 -0.00007 -0.00007 1.93691 A20 1.94400 -0.00001 -0.00008 -0.00002 -0.00010 1.94390 A21 1.94911 0.00001 0.00017 0.00007 0.00025 1.94935 A22 1.87635 0.00000 0.00005 -0.00007 -0.00001 1.87634 A23 1.86810 0.00000 -0.00001 -0.00003 -0.00004 1.86805 A24 1.88584 0.00001 -0.00014 0.00012 -0.00002 1.88582 A25 1.91936 -0.00011 -0.00079 -0.00074 -0.00154 1.91783 A26 1.90920 -0.00006 -0.00128 0.00016 -0.00113 1.90807 A27 1.84641 -0.00003 -0.00091 -0.00055 -0.00147 1.84494 D1 -3.11420 0.00000 -0.00057 0.00025 -0.00033 -3.11453 D2 -1.06566 0.00002 0.00011 0.00025 0.00036 -1.06530 D3 1.06235 -0.00002 0.00001 -0.00033 -0.00032 1.06203 D4 -1.02315 0.00001 -0.00070 0.00060 -0.00010 -1.02326 D5 1.02539 0.00003 -0.00002 0.00060 0.00058 1.02597 D6 -3.12979 -0.00001 -0.00012 0.00002 -0.00010 -3.12989 D7 1.08057 -0.00001 -0.00062 0.00033 -0.00029 1.08028 D8 3.12911 0.00002 0.00006 0.00034 0.00040 3.12951 D9 -1.02606 -0.00002 -0.00004 -0.00025 -0.00028 -1.02635 D10 3.09516 0.00003 -0.00032 0.00321 0.00290 3.09806 D11 -1.04895 0.00002 -0.00035 0.00290 0.00255 -1.04640 D12 0.96938 0.00002 -0.00034 0.00285 0.00252 0.97190 D13 1.04182 0.00000 -0.00102 0.00332 0.00230 1.04412 D14 -3.10229 -0.00001 -0.00106 0.00301 0.00195 -3.10034 D15 -1.08397 -0.00001 -0.00104 0.00296 0.00192 -1.08205 D16 -1.09336 0.00002 -0.00051 0.00342 0.00291 -1.09045 D17 1.04572 0.00001 -0.00055 0.00311 0.00256 1.04828 D18 3.06404 0.00001 -0.00053 0.00306 0.00253 3.06657 D19 -2.99841 0.00006 0.00124 -0.00145 -0.00022 -2.99863 D20 -0.97774 -0.00007 -0.00105 -0.00245 -0.00350 -0.98124 D21 1.16356 0.00006 0.00137 -0.00174 -0.00037 1.16319 D22 -3.09895 -0.00007 -0.00092 -0.00273 -0.00365 -3.10260 D23 -0.91922 0.00005 0.00155 -0.00191 -0.00036 -0.91958 D24 1.10146 -0.00008 -0.00074 -0.00290 -0.00364 1.09781 D25 -3.06596 -0.00002 -0.00050 -0.00083 -0.00133 -3.06729 D26 -0.97599 -0.00002 -0.00049 -0.00098 -0.00146 -0.97746 D27 1.13430 -0.00002 -0.00060 -0.00079 -0.00139 1.13291 D28 1.09155 0.00001 -0.00036 -0.00043 -0.00079 1.09076 D29 -3.10167 0.00000 -0.00035 -0.00057 -0.00092 -3.10259 D30 -0.99138 0.00001 -0.00046 -0.00039 -0.00085 -0.99222 D31 -0.94962 0.00000 -0.00040 -0.00039 -0.00079 -0.95041 D32 1.14034 0.00000 -0.00039 -0.00053 -0.00092 1.13942 D33 -3.03255 0.00000 -0.00050 -0.00035 -0.00085 -3.03339 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005074 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-7.918653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021201 0.037100 -0.043039 2 6 0 -0.017615 0.046442 1.487021 3 6 0 1.401102 0.002644 2.076173 4 6 0 1.453478 0.069763 3.606747 5 1 0 2.489133 0.110532 3.962409 6 1 0 0.938687 0.962174 3.986014 7 1 0 0.990344 -0.810855 4.067000 8 1 0 1.888092 -0.918485 1.730261 9 1 0 1.970915 0.844261 1.659357 10 1 0 -0.480569 1.000521 1.808922 11 7 0 -0.781192 -1.126793 1.943398 12 1 0 -0.936184 -1.069700 2.948732 13 1 0 -1.708655 -1.111441 1.519770 14 1 0 -0.989998 0.096014 -0.465661 15 1 0 0.592159 0.890224 -0.426216 16 1 0 0.484682 -0.887358 -0.405436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530581 0.000000 3 C 2.529105 1.536807 0.000000 4 C 3.920895 2.580289 1.532940 0.000000 5 H 4.705283 3.523554 2.180215 1.095782 0.000000 6 H 4.234479 2.828081 2.186783 1.097839 1.769106 7 H 4.307051 2.899522 2.189497 1.096273 1.762459 8 H 2.746455 2.149876 1.097858 2.164884 2.530338 9 H 2.711281 2.149527 1.098518 2.158684 2.472035 10 H 2.147025 1.108248 2.146594 2.799825 3.774747 11 N 2.438117 1.472348 2.460826 3.031868 4.037623 12 H 3.330509 2.055758 2.715545 2.727974 3.762085 13 H 2.598831 2.049727 3.349830 3.968602 5.008106 14 H 1.097544 2.181961 3.490987 4.749291 5.631373 15 H 1.095737 2.178135 2.775633 4.204737 4.844219 16 H 1.095796 2.169258 2.791113 4.237010 4.908327 6 7 8 9 10 6 H 0.000000 7 H 1.775630 0.000000 8 H 3.086530 2.505570 0.000000 9 H 2.548084 3.081829 1.766115 0.000000 10 H 2.599132 3.247089 3.049479 2.461008 0.000000 11 N 3.390287 2.783495 2.685870 3.397032 2.152655 12 H 2.952898 2.242550 3.079621 3.711733 2.406776 13 H 4.170211 3.723349 3.608064 4.169351 2.460120 14 H 4.928231 5.028835 3.759611 3.720562 2.500276 15 H 4.426401 4.820914 3.098590 2.500539 2.481683 16 H 4.786619 4.501581 2.555724 3.077460 3.065808 11 12 13 14 15 11 N 0.000000 12 H 1.018812 0.000000 13 H 1.019747 1.624927 0.000000 14 H 2.709690 3.608305 2.432355 0.000000 15 H 3.401400 4.191350 3.617633 1.770748 0.000000 16 H 2.678954 3.647267 2.927006 1.773507 1.780949 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779905 -0.725380 -0.006992 2 6 0 0.488981 0.025819 0.327518 3 6 0 -0.737451 -0.698896 -0.249045 4 6 0 -2.079738 -0.042339 0.093158 5 1 0 -2.916734 -0.643135 -0.279967 6 1 0 -2.207832 0.064541 1.178247 7 1 0 -2.171420 0.952007 -0.359263 8 1 0 -0.621564 -0.755432 -1.339305 9 1 0 -0.734590 -1.730297 0.129036 10 1 0 0.378910 0.037066 1.430230 11 7 0 0.576019 1.382055 -0.238924 12 1 0 -0.209793 1.943882 0.084849 13 1 0 1.411717 1.844161 0.118778 14 1 0 2.654300 -0.223965 0.427312 15 1 0 1.752521 -1.747361 0.387269 16 1 0 1.922172 -0.771078 -1.092551 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8008591 3.3867660 2.6036551 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3530939223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000219 -0.000026 -0.000281 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -213.800138200 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026047 0.000001426 0.000079009 2 6 0.000002727 0.000008604 0.000009532 3 6 -0.000008047 -0.000018451 0.000008530 4 6 -0.000007504 -0.000008013 0.000007620 5 1 0.000006801 0.000003104 0.000001773 6 1 0.000004980 0.000016907 0.000010724 7 1 0.000007606 -0.000006039 -0.000026320 8 1 0.000022151 -0.000017530 0.000000711 9 1 -0.000009208 0.000003026 -0.000004715 10 1 -0.000024491 0.000007855 -0.000001837 11 7 -0.000091052 0.000005535 -0.000016872 12 1 -0.000003335 0.000003285 -0.000085669 13 1 0.000096075 0.000011557 0.000052064 14 1 -0.000002640 0.000010172 -0.000011427 15 1 0.000014580 -0.000007395 -0.000007256 16 1 0.000017402 -0.000014042 -0.000015866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096075 RMS 0.000028852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110528 RMS 0.000021803 Search for a local minimum. Step number 10 out of a maximum of 85 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 5 6 7 8 9 10 DE= -7.20D-07 DEPred=-7.92D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.06D-02 DXMaxT set to 9.12D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00263 0.00287 0.00390 0.03235 Eigenvalues --- 0.03496 0.04673 0.04759 0.04810 0.05364 Eigenvalues --- 0.05459 0.05471 0.05531 0.05967 0.08648 Eigenvalues --- 0.12569 0.15343 0.15597 0.15953 0.16001 Eigenvalues --- 0.16009 0.16092 0.16248 0.16469 0.18396 Eigenvalues --- 0.21301 0.22540 0.28901 0.29039 0.30492 Eigenvalues --- 0.31521 0.31988 0.32033 0.32112 0.32150 Eigenvalues --- 0.32164 0.32325 0.32454 0.33542 0.40507 Eigenvalues --- 0.44803 0.48608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.64282026D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97329 0.09081 -0.11495 0.03769 0.01316 Iteration 1 RMS(Cart)= 0.00049368 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89238 -0.00004 -0.00006 -0.00008 -0.00014 2.89224 R2 2.07406 0.00001 0.00001 0.00001 0.00002 2.07408 R3 2.07064 0.00000 0.00001 0.00000 0.00001 2.07065 R4 2.07075 0.00003 0.00001 0.00007 0.00009 2.07084 R5 2.90414 0.00002 0.00003 -0.00002 0.00001 2.90415 R6 2.09429 0.00002 -0.00004 0.00008 0.00004 2.09433 R7 2.78234 -0.00003 0.00013 -0.00014 -0.00001 2.78233 R8 2.89684 -0.00001 -0.00001 -0.00002 -0.00003 2.89681 R9 2.07465 0.00002 0.00002 0.00005 0.00007 2.07472 R10 2.07590 0.00000 0.00001 -0.00001 0.00001 2.07591 R11 2.07073 0.00001 0.00001 0.00002 0.00003 2.07076 R12 2.07461 0.00002 0.00002 0.00002 0.00005 2.07466 R13 2.07166 -0.00001 -0.00001 -0.00001 -0.00002 2.07163 R14 1.92528 -0.00008 -0.00007 -0.00007 -0.00014 1.92514 R15 1.92704 -0.00011 -0.00010 -0.00011 -0.00021 1.92683 A1 1.94039 0.00001 0.00005 0.00006 0.00011 1.94050 A2 1.93697 0.00001 0.00001 0.00005 0.00006 1.93703 A3 1.92461 0.00001 0.00000 0.00001 0.00001 1.92462 A4 1.87930 -0.00001 0.00002 -0.00004 -0.00002 1.87928 A5 1.88349 0.00000 0.00000 0.00001 0.00001 1.88351 A6 1.89737 -0.00001 -0.00009 -0.00009 -0.00018 1.89719 A7 1.93868 -0.00002 0.00002 -0.00018 -0.00016 1.93852 A8 1.88200 0.00001 0.00000 0.00007 0.00007 1.88207 A9 1.89457 -0.00003 0.00000 -0.00023 -0.00023 1.89434 A10 1.87425 0.00000 0.00010 0.00011 0.00021 1.87446 A11 1.91476 0.00004 0.00002 0.00013 0.00015 1.91491 A12 1.95986 -0.00001 -0.00014 0.00010 -0.00004 1.95982 A13 1.99661 0.00003 -0.00001 0.00014 0.00013 1.99674 A14 1.88875 0.00000 -0.00002 0.00015 0.00013 1.88887 A15 1.88763 -0.00002 0.00004 -0.00023 -0.00020 1.88743 A16 1.91365 -0.00002 0.00002 -0.00005 -0.00004 1.91361 A17 1.90454 0.00000 -0.00003 0.00002 -0.00001 1.90453 A18 1.86833 0.00001 0.00001 -0.00003 -0.00002 1.86831 A19 1.93691 0.00000 0.00002 -0.00007 -0.00005 1.93687 A20 1.94390 0.00001 0.00002 0.00008 0.00010 1.94399 A21 1.94935 -0.00003 -0.00011 -0.00006 -0.00017 1.94918 A22 1.87634 -0.00001 -0.00001 -0.00005 -0.00006 1.87628 A23 1.86805 0.00001 0.00005 -0.00001 0.00004 1.86809 A24 1.88582 0.00002 0.00004 0.00011 0.00015 1.88597 A25 1.91783 0.00000 -0.00008 0.00003 -0.00005 1.91777 A26 1.90807 -0.00001 -0.00023 0.00002 -0.00021 1.90786 A27 1.84494 -0.00001 -0.00014 -0.00002 -0.00017 1.84477 D1 -3.11453 0.00001 0.00053 0.00048 0.00101 -3.11352 D2 -1.06530 0.00001 0.00066 0.00055 0.00121 -1.06409 D3 1.06203 -0.00001 0.00049 0.00058 0.00107 1.06310 D4 -1.02326 0.00001 0.00059 0.00050 0.00110 -1.02216 D5 1.02597 0.00001 0.00073 0.00058 0.00130 1.02727 D6 -3.12989 0.00000 0.00056 0.00060 0.00116 -3.12873 D7 1.08028 0.00000 0.00050 0.00042 0.00092 1.08120 D8 3.12951 0.00000 0.00063 0.00049 0.00112 3.13063 D9 -1.02635 -0.00001 0.00046 0.00052 0.00098 -1.02536 D10 3.09806 0.00001 -0.00014 0.00021 0.00006 3.09812 D11 -1.04640 0.00001 -0.00014 0.00034 0.00020 -1.04620 D12 0.97190 0.00001 -0.00013 0.00026 0.00013 0.97203 D13 1.04412 0.00000 -0.00022 0.00016 -0.00006 1.04406 D14 -3.10034 0.00001 -0.00022 0.00030 0.00008 -3.10026 D15 -1.08205 0.00000 -0.00020 0.00022 0.00001 -1.08203 D16 -1.09045 -0.00002 -0.00012 -0.00011 -0.00023 -1.09068 D17 1.04828 -0.00001 -0.00012 0.00002 -0.00009 1.04818 D18 3.06657 -0.00002 -0.00010 -0.00006 -0.00016 3.06641 D19 -2.99863 0.00000 0.00139 -0.00100 0.00039 -2.99824 D20 -0.98124 -0.00001 0.00104 -0.00100 0.00004 -0.98120 D21 1.16319 0.00003 0.00135 -0.00071 0.00065 1.16384 D22 -3.10260 0.00001 0.00100 -0.00071 0.00029 -3.10231 D23 -0.91958 0.00000 0.00131 -0.00100 0.00031 -0.91927 D24 1.09781 -0.00002 0.00096 -0.00101 -0.00005 1.09776 D25 -3.06729 0.00001 -0.00024 0.00038 0.00015 -3.06714 D26 -0.97746 0.00001 -0.00022 0.00033 0.00011 -0.97735 D27 1.13291 0.00001 -0.00024 0.00048 0.00025 1.13316 D28 1.09076 -0.00001 -0.00022 0.00014 -0.00008 1.09068 D29 -3.10259 -0.00001 -0.00021 0.00008 -0.00012 -3.10272 D30 -0.99222 0.00000 -0.00022 0.00023 0.00002 -0.99221 D31 -0.95041 0.00000 -0.00022 0.00019 -0.00003 -0.95044 D32 1.13942 0.00000 -0.00021 0.00014 -0.00007 1.13935 D33 -3.03339 0.00000 -0.00022 0.00029 0.00007 -3.03332 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-8.581011D-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(1,14) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1082 -DE/DX = 0.0 ! ! R7 R(2,11) 1.4723 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0958 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0978 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0963 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0188 -DE/DX = -0.0001 ! ! R15 R(11,13) 1.0197 -DE/DX = -0.0001 ! ! A1 A(2,1,14) 111.1762 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.98 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.2721 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.6758 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.9163 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.7114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0784 -DE/DX = 0.0 ! ! A8 A(1,2,10) 107.8309 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.551 -DE/DX = 0.0 ! ! A10 A(3,2,10) 107.3867 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.7078 -DE/DX = 0.0 ! ! A12 A(10,2,11) 112.2917 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.3974 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.2171 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.1531 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.6439 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.122 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.0476 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.977 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.3771 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.6897 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5063 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.0316 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.0494 -DE/DX = 0.0 ! ! A25 A(2,11,12) 109.8834 -DE/DX = 0.0 ! ! A26 A(2,11,13) 109.3244 -DE/DX = 0.0 ! ! A27 A(12,11,13) 105.7073 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -178.4493 -DE/DX = 0.0 ! ! D2 D(14,1,2,10) -61.0373 -DE/DX = 0.0 ! ! D3 D(14,1,2,11) 60.8496 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -58.6284 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 58.7836 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -179.3295 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.8957 -DE/DX = 0.0 ! ! D8 D(16,1,2,10) 179.3077 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) -58.8054 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.5057 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -59.9543 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 55.6855 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 59.8235 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -177.6365 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -61.9968 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -62.4783 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 60.0618 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 175.7015 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -171.8091 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -56.2209 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 66.6459 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) -177.7659 -DE/DX = 0.0 ! ! D23 D(10,2,11,12) -52.6881 -DE/DX = 0.0 ! ! D24 D(10,2,11,13) 62.9001 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -175.7425 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -56.0041 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 64.9112 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 62.496 -DE/DX = 0.0 ! ! D29 D(8,3,4,6) -177.7655 -DE/DX = 0.0 ! ! D30 D(8,3,4,7) -56.8503 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -54.4544 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 65.284 -DE/DX = 0.0 ! ! D33 D(9,3,4,7) -173.8007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021201 0.037100 -0.043039 2 6 0 -0.017615 0.046442 1.487021 3 6 0 1.401102 0.002644 2.076173 4 6 0 1.453478 0.069763 3.606747 5 1 0 2.489133 0.110532 3.962409 6 1 0 0.938687 0.962174 3.986014 7 1 0 0.990344 -0.810855 4.067000 8 1 0 1.888092 -0.918485 1.730261 9 1 0 1.970915 0.844261 1.659357 10 1 0 -0.480569 1.000521 1.808922 11 7 0 -0.781192 -1.126793 1.943398 12 1 0 -0.936184 -1.069700 2.948732 13 1 0 -1.708655 -1.111441 1.519770 14 1 0 -0.989998 0.096014 -0.465661 15 1 0 0.592159 0.890224 -0.426216 16 1 0 0.484682 -0.887358 -0.405436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530581 0.000000 3 C 2.529105 1.536807 0.000000 4 C 3.920895 2.580289 1.532940 0.000000 5 H 4.705283 3.523554 2.180215 1.095782 0.000000 6 H 4.234479 2.828081 2.186783 1.097839 1.769106 7 H 4.307051 2.899522 2.189497 1.096273 1.762459 8 H 2.746455 2.149876 1.097858 2.164884 2.530338 9 H 2.711281 2.149527 1.098518 2.158684 2.472035 10 H 2.147025 1.108248 2.146594 2.799825 3.774747 11 N 2.438117 1.472348 2.460826 3.031868 4.037623 12 H 3.330509 2.055758 2.715545 2.727974 3.762085 13 H 2.598831 2.049727 3.349830 3.968602 5.008106 14 H 1.097544 2.181961 3.490987 4.749291 5.631373 15 H 1.095737 2.178135 2.775633 4.204737 4.844219 16 H 1.095796 2.169258 2.791113 4.237010 4.908327 6 7 8 9 10 6 H 0.000000 7 H 1.775630 0.000000 8 H 3.086530 2.505570 0.000000 9 H 2.548084 3.081829 1.766115 0.000000 10 H 2.599132 3.247089 3.049479 2.461008 0.000000 11 N 3.390287 2.783495 2.685870 3.397032 2.152655 12 H 2.952898 2.242550 3.079621 3.711733 2.406776 13 H 4.170211 3.723349 3.608064 4.169351 2.460120 14 H 4.928231 5.028835 3.759611 3.720562 2.500276 15 H 4.426401 4.820914 3.098590 2.500539 2.481683 16 H 4.786619 4.501581 2.555724 3.077460 3.065808 11 12 13 14 15 11 N 0.000000 12 H 1.018812 0.000000 13 H 1.019747 1.624927 0.000000 14 H 2.709690 3.608305 2.432355 0.000000 15 H 3.401400 4.191350 3.617633 1.770748 0.000000 16 H 2.678954 3.647267 2.927006 1.773507 1.780949 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779905 -0.725380 -0.006992 2 6 0 0.488981 0.025819 0.327518 3 6 0 -0.737451 -0.698896 -0.249045 4 6 0 -2.079738 -0.042339 0.093158 5 1 0 -2.916734 -0.643135 -0.279967 6 1 0 -2.207832 0.064541 1.178247 7 1 0 -2.171420 0.952007 -0.359263 8 1 0 -0.621564 -0.755432 -1.339305 9 1 0 -0.734590 -1.730297 0.129036 10 1 0 0.378910 0.037066 1.430230 11 7 0 0.576019 1.382055 -0.238924 12 1 0 -0.209793 1.943882 0.084849 13 1 0 1.411717 1.844161 0.118778 14 1 0 2.654300 -0.223965 0.427312 15 1 0 1.752521 -1.747361 0.387269 16 1 0 1.922172 -0.771078 -1.092551 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8008591 3.3867660 2.6036551 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30499 -10.20662 -10.17324 -10.17223 -10.16880 Alpha occ. eigenvalues -- -0.87790 -0.76129 -0.71561 -0.62600 -0.55681 Alpha occ. eigenvalues -- -0.47905 -0.47716 -0.41888 -0.41320 -0.40138 Alpha occ. eigenvalues -- -0.36596 -0.36058 -0.33320 -0.33055 -0.31835 Alpha occ. eigenvalues -- -0.22918 Alpha virt. eigenvalues -- 0.07661 0.11767 0.13129 0.13895 0.15219 Alpha virt. eigenvalues -- 0.15737 0.17766 0.18813 0.18869 0.20561 Alpha virt. eigenvalues -- 0.21159 0.25270 0.25984 0.26471 0.26906 Alpha virt. eigenvalues -- 0.50094 0.52381 0.53955 0.57041 0.58139 Alpha virt. eigenvalues -- 0.61639 0.63912 0.65146 0.70313 0.73865 Alpha virt. eigenvalues -- 0.75360 0.77720 0.84154 0.85657 0.87870 Alpha virt. eigenvalues -- 0.89743 0.89855 0.90759 0.92268 0.93260 Alpha virt. eigenvalues -- 0.94717 0.95603 0.97791 0.99084 1.01193 Alpha virt. eigenvalues -- 1.06596 1.08136 1.25785 1.39863 1.42056 Alpha virt. eigenvalues -- 1.47289 1.57803 1.61751 1.71483 1.74519 Alpha virt. eigenvalues -- 1.81156 1.88584 1.89984 1.93416 1.93526 Alpha virt. eigenvalues -- 2.00559 2.01803 2.12410 2.15323 2.20373 Alpha virt. eigenvalues -- 2.22276 2.26556 2.31142 2.36539 2.38982 Alpha virt. eigenvalues -- 2.42598 2.52875 2.57763 2.66036 2.76553 Alpha virt. eigenvalues -- 2.78508 3.79849 4.16075 4.26056 4.39990 Alpha virt. eigenvalues -- 4.55695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131273 0.376924 -0.035909 0.004520 -0.000132 0.000018 2 C 0.376924 4.768881 0.387699 -0.037960 0.004066 -0.004089 3 C -0.035909 0.387699 5.011837 0.372035 -0.026467 -0.037025 4 C 0.004520 -0.037960 0.372035 5.084242 0.374431 0.373195 5 H -0.000132 0.004066 -0.026467 0.374431 0.570814 -0.031257 6 H 0.000018 -0.004089 -0.037025 0.373195 -0.031257 0.586592 7 H -0.000034 -0.006498 -0.033238 0.372951 -0.030905 -0.033255 8 H -0.007394 -0.034656 0.363281 -0.038720 -0.002301 0.005318 9 H -0.005578 -0.035013 0.362318 -0.039266 -0.004170 -0.003377 10 H -0.057240 0.373697 -0.062999 -0.006970 -0.000085 0.006301 11 N -0.060769 0.310173 -0.063443 -0.005042 0.000065 -0.000605 12 H 0.007018 -0.029807 -0.006265 0.005676 -0.000170 0.000221 13 H -0.006176 -0.031079 0.007181 0.000087 0.000003 -0.000046 14 H 0.366010 -0.028129 0.005018 -0.000165 0.000002 0.000000 15 H 0.363393 -0.027389 -0.005346 0.000010 -0.000004 0.000003 16 H 0.367139 -0.030651 -0.008898 -0.000011 0.000000 0.000012 7 8 9 10 11 12 1 C -0.000034 -0.007394 -0.005578 -0.057240 -0.060769 0.007018 2 C -0.006498 -0.034656 -0.035013 0.373697 0.310173 -0.029807 3 C -0.033238 0.363281 0.362318 -0.062999 -0.063443 -0.006265 4 C 0.372951 -0.038720 -0.039266 -0.006970 -0.005042 0.005676 5 H -0.030905 -0.002301 -0.004170 -0.000085 0.000065 -0.000170 6 H -0.033255 0.005318 -0.003377 0.006301 -0.000605 0.000221 7 H 0.576854 -0.004079 0.005468 0.000427 0.004348 0.001695 8 H -0.004079 0.596195 -0.033920 0.007472 0.001763 -0.000400 9 H 0.005468 -0.033920 0.619225 -0.000074 0.004870 -0.000152 10 H 0.000427 0.007472 -0.000074 0.700234 -0.053719 -0.004641 11 N 0.004348 0.001763 0.004870 -0.053719 6.982567 0.297442 12 H 0.001695 -0.000400 -0.000152 -0.004641 0.297442 0.466696 13 H -0.000212 -0.000136 -0.000259 -0.003270 0.300468 -0.032048 14 H 0.000001 -0.000088 -0.000047 -0.004818 -0.003624 -0.000059 15 H 0.000006 0.000154 0.004633 0.000314 0.004408 -0.000267 16 H 0.000014 0.006150 0.000216 0.006631 0.002453 -0.000093 13 14 15 16 1 C -0.006176 0.366010 0.363393 0.367139 2 C -0.031079 -0.028129 -0.027389 -0.030651 3 C 0.007181 0.005018 -0.005346 -0.008898 4 C 0.000087 -0.000165 0.000010 -0.000011 5 H 0.000003 0.000002 -0.000004 0.000000 6 H -0.000046 0.000000 0.000003 0.000012 7 H -0.000212 0.000001 0.000006 0.000014 8 H -0.000136 -0.000088 0.000154 0.006150 9 H -0.000259 -0.000047 0.004633 0.000216 10 H -0.003270 -0.004818 0.000314 0.006631 11 N 0.300468 -0.003624 0.004408 0.002453 12 H -0.032048 -0.000059 -0.000267 -0.000093 13 H 0.470255 0.005584 -0.000210 -0.000636 14 H 0.005584 0.590618 -0.030517 -0.032078 15 H -0.000210 -0.030517 0.577956 -0.026950 16 H -0.000636 -0.032078 -0.026950 0.560858 Mulliken charges: 1 1 C -0.443062 2 C 0.043830 3 C -0.229778 4 C -0.459012 5 H 0.146108 6 H 0.137995 7 H 0.146456 8 H 0.141362 9 H 0.125126 10 H 0.098741 11 N -0.721355 12 H 0.295155 13 H 0.290494 14 H 0.132292 15 H 0.139806 16 H 0.155844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015120 2 C 0.142571 3 C 0.036709 4 C -0.028453 11 N -0.135707 Electronic spatial extent (au): = 541.4101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0269 Y= 0.1955 Z= 1.2661 Tot= 1.2814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9645 YY= -32.0665 ZZ= -35.3911 XY= 0.3595 XZ= 1.0468 YZ= 2.2037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5095 YY= 1.4075 ZZ= -1.9171 XY= 0.3595 XZ= 1.0468 YZ= 2.2037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8970 YYY= 8.9700 ZZZ= 0.5756 XYY= 0.9947 XXY= 3.7627 XXZ= 0.3305 XZZ= -0.4570 YZZ= -1.2195 YYZ= 3.8538 XYZ= 1.5366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.0398 YYYY= -177.9802 ZZZZ= -74.5703 XXXY= 12.8083 XXXZ= 4.5747 YYYX= 4.1923 YYYZ= 3.9801 ZZZX= -0.9836 ZZZY= 3.2909 XXYY= -104.1038 XXZZ= -89.6639 YYZZ= -48.6971 XXYZ= 2.1716 YYXZ= 3.3713 ZZXY= -0.8483 N-N= 1.933530939223D+02 E-N=-8.815402480120D+02 KE= 2.116646430479D+02 B after Tr= -0.012075 -0.060936 0.048789 Rot= 0.999957 0.004302 -0.007333 -0.003718 Ang= 1.06 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,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 N,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.53058149 B2=1.53680667 B3=1.53294018 B4=1.0957824 B5=1.09783886 B6=1.09627319 B7=1.09785805 B8=1.09851769 B9=1.10824832 B10=1.47234842 B11=1.01881201 B12=1.01974705 B13=1.09754421 B14=1.09573652 B15=1.09579552 A1=111.07837562 A2=114.39735769 A3=110.97702624 A4=111.37707116 A5=111.68974349 A6=108.21712011 A7=108.15313789 A8=107.83088047 A9=108.550996 A10=109.88339402 A11=109.32435971 A12=111.17620055 A13=110.97995524 A14=110.27209254 D1=177.50572203 D2=-175.74253643 D3=-56.00409692 D4=64.91117501 D5=-59.95425492 D6=55.68548426 D7=117.41201647 D8=-120.70106909 D9=-171.809078 D10=-56.22088446 D11=-178.44931148 D12=-58.62842684 D13=61.89567927 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H11N1\BESSELMAN\23-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H11N (R)-2-aminob utane\\0,1\C,0.0492883068,0.0559035107,-0.0476270253\C,0.0104723925,0. 0652452514,1.4824336743\C,1.4291892359,0.0214474448,2.0715847807\C,1.4 815648674,0.0885669378,3.6021589785\H,2.5172200116,0.1293351325,3.9578 209576\H,0.9667741449,0.9809778814,3.9814258836\H,1.0184314788,-0.7920 519116,4.062411966\H,1.9161785231,-0.8996816079,1.7256729326\H,1.99900 21475,0.8630644247,1.654769204\H,-0.4524816155,1.0193248202,1.80433442 73\N,-0.7531054561,-1.1079890554,1.9388107171\H,-0.9080964995,-1.05089 66535,2.9441445687\H,-1.6805682769,-1.092637099,1.5151822543\H,-0.9619 107428,0.114817354,-0.4702485246\H,0.6202461296,0.9090279627,-0.430803 6745\H,0.5127692693,-0.8685540148,-0.4100239187\\Version=EM64L-G09RevD .01\State=1-A\HF=-213.8001382\RMSD=6.401e-09\RMSF=2.885e-05\Dipole=-0. 2811476,0.3921463,0.1460596\Quadrupole=2.0068159,-2.2911877,0.2843718, 0.0857647,-0.3322211,-0.4470192\PG=C01 [X(C4H11N1)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 6 minutes 22.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:05:22 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" ------------------------ C4H11N (R)-2-aminobutane ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0212013017,0.0370999298,-0.0430392598 C,0,-0.0176146126,0.0464416705,1.4870214398 C,0,1.4011022308,0.0026438639,2.0761725462 C,0,1.4534778623,0.0697633569,3.606746744 H,0,2.4891330064,0.1105315516,3.9624087231 H,0,0.9386871398,0.9621743005,3.9860136491 H,0,0.9903444737,-0.8108554924,4.0669997315 H,0,1.888091518,-0.9184851888,1.7302606982 H,0,1.9709151423,0.8442608438,1.6593569695 H,0,-0.4805686206,1.0005212393,1.8089221929 N,0,-0.7811924612,-1.1267926363,1.9433984827 H,0,-0.9361835046,-1.0697002344,2.9487323342 H,0,-1.708655282,-1.1114406799,1.5197700198 H,0,-0.989997748,0.0960137731,-0.4656607591 H,0,0.5921591245,0.8902243819,-0.426215909 H,0,0.4846822642,-0.8873575956,-0.4054361532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5368 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1082 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4723 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5329 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0958 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0188 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0197 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.1762 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.98 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.2721 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.6758 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.9163 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.7114 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0784 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 107.8309 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.551 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 107.3867 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.7078 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 112.2917 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.3974 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.2171 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.1531 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.6439 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.122 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 107.0476 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.977 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.3771 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.6897 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5063 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.0316 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.0494 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 109.8834 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 109.3244 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 105.7073 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -178.4493 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,10) -61.0373 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,11) 60.8496 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -58.6284 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,10) 58.7836 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -179.3295 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 61.8957 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,10) 179.3077 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,11) -58.8054 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.5057 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -59.9543 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 55.6855 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 59.8235 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -177.6365 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -61.9968 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -62.4783 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 60.0618 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) 175.7015 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -171.8091 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -56.2209 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) 66.6459 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) -177.7659 calculate D2E/DX2 analytically ! ! D23 D(10,2,11,12) -52.6881 calculate D2E/DX2 analytically ! ! D24 D(10,2,11,13) 62.9001 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -175.7425 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -56.0041 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 64.9112 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 62.496 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,6) -177.7655 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,7) -56.8503 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -54.4544 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 65.284 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,7) -173.8007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021201 0.037100 -0.043039 2 6 0 -0.017615 0.046442 1.487021 3 6 0 1.401102 0.002644 2.076173 4 6 0 1.453478 0.069763 3.606747 5 1 0 2.489133 0.110532 3.962409 6 1 0 0.938687 0.962174 3.986014 7 1 0 0.990344 -0.810855 4.067000 8 1 0 1.888092 -0.918485 1.730261 9 1 0 1.970915 0.844261 1.659357 10 1 0 -0.480569 1.000521 1.808922 11 7 0 -0.781192 -1.126793 1.943398 12 1 0 -0.936184 -1.069700 2.948732 13 1 0 -1.708655 -1.111441 1.519770 14 1 0 -0.989998 0.096014 -0.465661 15 1 0 0.592159 0.890224 -0.426216 16 1 0 0.484682 -0.887358 -0.405436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530581 0.000000 3 C 2.529105 1.536807 0.000000 4 C 3.920895 2.580289 1.532940 0.000000 5 H 4.705283 3.523554 2.180215 1.095782 0.000000 6 H 4.234479 2.828081 2.186783 1.097839 1.769106 7 H 4.307051 2.899522 2.189497 1.096273 1.762459 8 H 2.746455 2.149876 1.097858 2.164884 2.530338 9 H 2.711281 2.149527 1.098518 2.158684 2.472035 10 H 2.147025 1.108248 2.146594 2.799825 3.774747 11 N 2.438117 1.472348 2.460826 3.031868 4.037623 12 H 3.330509 2.055758 2.715545 2.727974 3.762085 13 H 2.598831 2.049727 3.349830 3.968602 5.008106 14 H 1.097544 2.181961 3.490987 4.749291 5.631373 15 H 1.095737 2.178135 2.775633 4.204737 4.844219 16 H 1.095796 2.169258 2.791113 4.237010 4.908327 6 7 8 9 10 6 H 0.000000 7 H 1.775630 0.000000 8 H 3.086530 2.505570 0.000000 9 H 2.548084 3.081829 1.766115 0.000000 10 H 2.599132 3.247089 3.049479 2.461008 0.000000 11 N 3.390287 2.783495 2.685870 3.397032 2.152655 12 H 2.952898 2.242550 3.079621 3.711733 2.406776 13 H 4.170211 3.723349 3.608064 4.169351 2.460120 14 H 4.928231 5.028835 3.759611 3.720562 2.500276 15 H 4.426401 4.820914 3.098590 2.500539 2.481683 16 H 4.786619 4.501581 2.555724 3.077460 3.065808 11 12 13 14 15 11 N 0.000000 12 H 1.018812 0.000000 13 H 1.019747 1.624927 0.000000 14 H 2.709690 3.608305 2.432355 0.000000 15 H 3.401400 4.191350 3.617633 1.770748 0.000000 16 H 2.678954 3.647267 2.927006 1.773507 1.780949 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779905 -0.725380 -0.006992 2 6 0 0.488981 0.025819 0.327518 3 6 0 -0.737451 -0.698896 -0.249045 4 6 0 -2.079738 -0.042339 0.093158 5 1 0 -2.916734 -0.643135 -0.279967 6 1 0 -2.207832 0.064541 1.178247 7 1 0 -2.171420 0.952007 -0.359263 8 1 0 -0.621564 -0.755432 -1.339305 9 1 0 -0.734590 -1.730297 0.129036 10 1 0 0.378910 0.037066 1.430230 11 7 0 0.576019 1.382055 -0.238924 12 1 0 -0.209793 1.943882 0.084849 13 1 0 1.411717 1.844161 0.118778 14 1 0 2.654300 -0.223965 0.427312 15 1 0 1.752521 -1.747361 0.387269 16 1 0 1.922172 -0.771078 -1.092551 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8008591 3.3867660 2.6036551 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.3530939223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/379184/Gau-22416.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12265991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -213.800138200 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12220424. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.13D-15 1.96D-09 XBig12= 3.01D+01 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.13D-15 1.96D-09 XBig12= 1.02D+00 2.35D-01. 48 vectors produced by pass 2 Test12= 3.13D-15 1.96D-09 XBig12= 7.19D-03 1.69D-02. 48 vectors produced by pass 3 Test12= 3.13D-15 1.96D-09 XBig12= 1.00D-05 4.05D-04. 48 vectors produced by pass 4 Test12= 3.13D-15 1.96D-09 XBig12= 8.74D-09 1.46D-05. 14 vectors produced by pass 5 Test12= 3.13D-15 1.96D-09 XBig12= 4.19D-12 3.92D-07. 1 vectors produced by pass 6 Test12= 3.13D-15 1.96D-09 XBig12= 1.75D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 255 with 51 vectors. Isotropic polarizability for W= 0.000000 50.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30499 -10.20662 -10.17324 -10.17223 -10.16880 Alpha occ. eigenvalues -- -0.87790 -0.76129 -0.71561 -0.62600 -0.55681 Alpha occ. eigenvalues -- -0.47905 -0.47716 -0.41888 -0.41320 -0.40138 Alpha occ. eigenvalues -- -0.36596 -0.36058 -0.33320 -0.33055 -0.31835 Alpha occ. eigenvalues -- -0.22918 Alpha virt. eigenvalues -- 0.07661 0.11767 0.13129 0.13895 0.15219 Alpha virt. eigenvalues -- 0.15737 0.17766 0.18813 0.18869 0.20561 Alpha virt. eigenvalues -- 0.21159 0.25270 0.25984 0.26471 0.26906 Alpha virt. eigenvalues -- 0.50094 0.52381 0.53955 0.57041 0.58139 Alpha virt. eigenvalues -- 0.61639 0.63912 0.65146 0.70313 0.73865 Alpha virt. eigenvalues -- 0.75360 0.77720 0.84154 0.85657 0.87870 Alpha virt. eigenvalues -- 0.89743 0.89855 0.90759 0.92268 0.93260 Alpha virt. eigenvalues -- 0.94717 0.95603 0.97791 0.99084 1.01193 Alpha virt. eigenvalues -- 1.06596 1.08136 1.25785 1.39863 1.42056 Alpha virt. eigenvalues -- 1.47289 1.57803 1.61751 1.71483 1.74519 Alpha virt. eigenvalues -- 1.81156 1.88584 1.89984 1.93416 1.93526 Alpha virt. eigenvalues -- 2.00559 2.01803 2.12410 2.15323 2.20373 Alpha virt. eigenvalues -- 2.22276 2.26556 2.31142 2.36539 2.38982 Alpha virt. eigenvalues -- 2.42598 2.52875 2.57763 2.66036 2.76553 Alpha virt. eigenvalues -- 2.78508 3.79849 4.16075 4.26056 4.39990 Alpha virt. eigenvalues -- 4.55695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131273 0.376924 -0.035909 0.004520 -0.000132 0.000018 2 C 0.376924 4.768881 0.387699 -0.037960 0.004066 -0.004089 3 C -0.035909 0.387699 5.011837 0.372035 -0.026467 -0.037025 4 C 0.004520 -0.037960 0.372035 5.084242 0.374431 0.373195 5 H -0.000132 0.004066 -0.026467 0.374431 0.570814 -0.031257 6 H 0.000018 -0.004089 -0.037025 0.373195 -0.031257 0.586592 7 H -0.000034 -0.006498 -0.033238 0.372951 -0.030905 -0.033255 8 H -0.007394 -0.034656 0.363281 -0.038720 -0.002301 0.005318 9 H -0.005578 -0.035013 0.362318 -0.039266 -0.004170 -0.003377 10 H -0.057240 0.373697 -0.062999 -0.006970 -0.000085 0.006301 11 N -0.060769 0.310173 -0.063443 -0.005042 0.000065 -0.000605 12 H 0.007018 -0.029807 -0.006265 0.005676 -0.000170 0.000221 13 H -0.006176 -0.031079 0.007181 0.000087 0.000003 -0.000046 14 H 0.366010 -0.028129 0.005018 -0.000165 0.000002 0.000000 15 H 0.363393 -0.027389 -0.005346 0.000010 -0.000004 0.000003 16 H 0.367139 -0.030651 -0.008898 -0.000011 0.000000 0.000012 7 8 9 10 11 12 1 C -0.000034 -0.007394 -0.005578 -0.057240 -0.060769 0.007018 2 C -0.006498 -0.034656 -0.035013 0.373697 0.310173 -0.029807 3 C -0.033238 0.363281 0.362318 -0.062999 -0.063443 -0.006265 4 C 0.372951 -0.038720 -0.039266 -0.006970 -0.005042 0.005676 5 H -0.030905 -0.002301 -0.004170 -0.000085 0.000065 -0.000170 6 H -0.033255 0.005318 -0.003377 0.006301 -0.000605 0.000221 7 H 0.576854 -0.004079 0.005468 0.000427 0.004348 0.001695 8 H -0.004079 0.596195 -0.033920 0.007472 0.001763 -0.000400 9 H 0.005468 -0.033920 0.619224 -0.000074 0.004870 -0.000152 10 H 0.000427 0.007472 -0.000074 0.700234 -0.053719 -0.004641 11 N 0.004348 0.001763 0.004870 -0.053719 6.982567 0.297442 12 H 0.001695 -0.000400 -0.000152 -0.004641 0.297442 0.466696 13 H -0.000212 -0.000136 -0.000259 -0.003270 0.300468 -0.032048 14 H 0.000001 -0.000088 -0.000047 -0.004818 -0.003624 -0.000059 15 H 0.000006 0.000154 0.004633 0.000314 0.004408 -0.000267 16 H 0.000014 0.006150 0.000216 0.006631 0.002453 -0.000093 13 14 15 16 1 C -0.006176 0.366010 0.363393 0.367139 2 C -0.031079 -0.028129 -0.027389 -0.030651 3 C 0.007181 0.005018 -0.005346 -0.008898 4 C 0.000087 -0.000165 0.000010 -0.000011 5 H 0.000003 0.000002 -0.000004 0.000000 6 H -0.000046 0.000000 0.000003 0.000012 7 H -0.000212 0.000001 0.000006 0.000014 8 H -0.000136 -0.000088 0.000154 0.006150 9 H -0.000259 -0.000047 0.004633 0.000216 10 H -0.003270 -0.004818 0.000314 0.006631 11 N 0.300468 -0.003624 0.004408 0.002453 12 H -0.032048 -0.000059 -0.000267 -0.000093 13 H 0.470255 0.005584 -0.000210 -0.000636 14 H 0.005584 0.590618 -0.030517 -0.032078 15 H -0.000210 -0.030517 0.577956 -0.026950 16 H -0.000636 -0.032078 -0.026950 0.560858 Mulliken charges: 1 1 C -0.443062 2 C 0.043830 3 C -0.229778 4 C -0.459012 5 H 0.146108 6 H 0.137995 7 H 0.146456 8 H 0.141362 9 H 0.125126 10 H 0.098741 11 N -0.721355 12 H 0.295155 13 H 0.290494 14 H 0.132292 15 H 0.139806 16 H 0.155844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015120 2 C 0.142571 3 C 0.036709 4 C -0.028453 11 N -0.135707 APT charges: 1 1 C 0.057812 2 C 0.385825 3 C 0.104837 4 C 0.078570 5 H -0.033522 6 H -0.033556 7 H -0.023656 8 H -0.040463 9 H -0.054766 10 H -0.143911 11 N -0.449386 12 H 0.117685 13 H 0.110860 14 H -0.044294 15 H -0.020731 16 H -0.011303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018517 2 C 0.241914 3 C 0.009608 4 C -0.012164 11 N -0.220841 Electronic spatial extent (au): = 541.4101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0269 Y= 0.1955 Z= 1.2661 Tot= 1.2814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9645 YY= -32.0665 ZZ= -35.3911 XY= 0.3595 XZ= 1.0468 YZ= 2.2037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5095 YY= 1.4075 ZZ= -1.9171 XY= 0.3595 XZ= 1.0468 YZ= 2.2037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8970 YYY= 8.9700 ZZZ= 0.5756 XYY= 0.9947 XXY= 3.7627 XXZ= 0.3305 XZZ= -0.4570 YZZ= -1.2195 YYZ= 3.8538 XYZ= 1.5366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.0398 YYYY= -177.9802 ZZZZ= -74.5703 XXXY= 12.8083 XXXZ= 4.5747 YYYX= 4.1923 YYYZ= 3.9801 ZZZX= -0.9836 ZZZY= 3.2909 XXYY= -104.1038 XXZZ= -89.6639 YYZZ= -48.6971 XXYZ= 2.1716 YYXZ= 3.3713 ZZXY= -0.8483 N-N= 1.933530939223D+02 E-N=-8.815402491602D+02 KE= 2.116646434121D+02 Exact polarizability: 56.954 0.226 50.999 0.301 -0.150 44.433 Approx polarizability: 67.788 1.001 68.285 0.312 -1.361 63.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.7312 -20.5491 -15.3908 -0.0008 -0.0003 -0.0001 Low frequencies --- 102.3804 226.0712 230.6231 Diagonal vibrational polarizability: 26.0992870 3.6801502 4.3112324 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 102.3097 226.0499 230.6149 Red. masses -- 1.9492 1.1349 1.1253 Frc consts -- 0.0120 0.0342 0.0353 IR Inten -- 1.8410 7.6693 7.6677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.10 0.02 0.00 0.03 -0.02 -0.03 -0.04 2 6 -0.02 0.04 -0.04 -0.01 -0.02 -0.04 0.02 0.01 0.02 3 6 -0.01 0.09 -0.13 -0.01 0.00 -0.07 0.01 0.02 0.01 4 6 -0.04 -0.10 0.13 0.02 0.02 0.04 -0.02 -0.02 -0.03 5 1 -0.01 -0.05 -0.02 -0.04 -0.19 0.52 0.02 -0.11 0.03 6 1 0.01 -0.44 0.16 0.33 0.43 0.04 -0.02 0.07 -0.04 7 1 -0.14 0.03 0.44 -0.19 -0.15 -0.31 -0.09 -0.07 -0.12 8 1 -0.06 0.34 -0.15 -0.05 0.04 -0.08 0.03 0.02 0.01 9 1 0.08 0.00 -0.37 0.00 -0.01 -0.11 0.03 0.02 0.00 10 1 -0.12 0.07 -0.05 -0.07 -0.06 -0.04 0.04 0.00 0.02 11 7 0.10 0.02 -0.07 0.00 -0.01 0.01 0.04 0.02 0.05 12 1 0.04 0.04 -0.25 -0.15 -0.10 -0.18 -0.10 -0.06 -0.15 13 1 0.03 0.03 0.07 -0.14 0.07 0.24 -0.10 0.10 0.26 14 1 -0.04 -0.01 0.11 -0.03 -0.03 0.16 0.07 0.21 -0.49 15 1 -0.08 0.01 0.20 -0.02 -0.03 -0.04 0.15 0.13 0.40 16 1 0.04 -0.14 0.12 0.13 0.08 0.04 -0.31 -0.47 -0.06 4 5 6 A A A Frequencies -- 257.8622 300.4432 374.4222 Red. masses -- 1.9536 1.0818 2.5231 Frc consts -- 0.0765 0.0575 0.2084 IR Inten -- 0.1480 41.8738 0.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.06 -0.02 0.00 0.03 0.12 0.16 -0.02 2 6 -0.02 -0.09 -0.03 -0.02 0.01 -0.02 -0.03 -0.08 -0.01 3 6 -0.02 -0.05 -0.08 0.00 0.00 -0.05 -0.13 -0.02 0.02 4 6 0.10 0.13 0.05 0.01 -0.03 0.00 -0.16 0.01 0.00 5 1 -0.03 0.39 -0.08 -0.02 -0.12 0.20 -0.14 -0.03 0.00 6 1 0.14 -0.07 0.07 0.14 0.13 0.00 -0.20 0.04 -0.01 7 1 0.30 0.24 0.25 -0.06 -0.10 -0.13 -0.18 -0.01 -0.03 8 1 -0.05 0.06 -0.09 0.00 0.05 -0.05 -0.17 -0.07 0.02 9 1 -0.11 -0.08 -0.16 0.03 -0.02 -0.09 -0.17 -0.01 0.05 10 1 -0.07 -0.11 -0.03 -0.04 -0.01 -0.02 -0.04 -0.10 -0.01 11 7 -0.13 -0.07 -0.01 -0.02 0.03 0.02 0.17 -0.09 0.01 12 1 -0.16 -0.14 0.04 0.32 0.21 0.52 0.23 0.04 -0.10 13 1 -0.15 -0.02 -0.04 0.32 -0.22 -0.45 0.21 -0.23 0.09 14 1 0.01 0.32 -0.11 -0.01 0.09 -0.08 -0.05 0.46 -0.02 15 1 0.29 0.14 0.33 0.03 0.06 0.19 0.47 0.15 -0.01 16 1 0.04 -0.21 0.06 -0.05 -0.18 0.03 0.14 0.23 -0.01 7 8 9 A A A Frequencies -- 455.1606 481.2354 773.8005 Red. masses -- 2.2686 2.3349 1.4932 Frc consts -- 0.2769 0.3186 0.5268 IR Inten -- 5.0894 8.0045 1.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.00 -0.15 0.11 -0.03 -0.05 0.03 0.00 2 6 0.11 -0.04 0.11 -0.09 0.00 0.19 -0.01 0.00 -0.05 3 6 0.02 0.18 0.02 0.07 0.00 -0.02 0.05 0.13 -0.03 4 6 -0.11 0.02 -0.02 0.11 -0.01 -0.01 0.04 0.02 -0.02 5 1 0.06 -0.21 -0.03 0.05 0.02 0.08 0.20 -0.23 0.04 6 1 -0.21 0.07 -0.04 0.19 0.05 -0.01 0.17 -0.27 0.02 7 1 -0.33 -0.04 -0.11 0.12 -0.02 -0.04 -0.39 0.08 0.19 8 1 0.10 0.51 0.02 0.23 0.27 -0.02 0.09 -0.41 0.01 9 1 -0.06 0.05 -0.31 0.05 -0.08 -0.25 -0.08 0.31 0.47 10 1 0.21 -0.01 0.12 -0.14 0.06 0.18 -0.06 -0.12 -0.05 11 7 -0.11 -0.10 -0.04 0.04 -0.13 -0.04 -0.02 -0.10 0.04 12 1 -0.11 -0.17 0.07 0.08 0.06 -0.30 -0.02 -0.09 -0.01 13 1 -0.08 0.07 -0.35 0.07 -0.13 -0.12 0.02 -0.07 -0.10 14 1 0.14 -0.08 -0.01 -0.07 0.11 -0.20 -0.11 0.09 0.05 15 1 0.13 -0.07 -0.06 0.03 0.03 -0.21 -0.04 0.05 0.05 16 1 0.06 0.01 -0.01 -0.45 0.33 -0.08 0.04 -0.01 0.01 10 11 12 A A A Frequencies -- 818.8759 887.0844 949.9225 Red. masses -- 1.5967 1.4273 1.8435 Frc consts -- 0.6308 0.6617 0.9801 IR Inten -- 3.8161 110.9212 15.8632 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.02 0.00 0.05 -0.04 0.08 -0.12 -0.02 2 6 0.03 0.04 0.12 0.03 0.07 -0.03 -0.14 -0.04 0.02 3 6 -0.04 -0.06 -0.11 -0.01 -0.03 -0.01 -0.06 0.06 0.04 4 6 -0.07 0.01 -0.03 -0.03 -0.01 0.01 0.12 -0.02 0.00 5 1 -0.26 0.12 0.22 -0.10 0.12 -0.03 0.28 -0.17 -0.12 6 1 0.34 -0.16 0.03 -0.07 0.11 -0.01 -0.06 -0.02 -0.02 7 1 -0.16 0.12 0.21 0.16 -0.03 -0.06 0.03 -0.07 -0.08 8 1 0.14 -0.34 -0.07 -0.10 0.04 -0.03 -0.15 0.05 0.03 9 1 -0.17 0.03 0.17 0.14 -0.04 -0.04 -0.09 0.06 0.04 10 1 -0.12 0.06 0.10 0.11 -0.19 -0.01 -0.22 -0.11 0.01 11 7 0.00 0.05 0.01 0.00 -0.07 0.13 -0.02 0.09 0.03 12 1 -0.03 0.10 -0.16 -0.07 0.15 -0.54 0.01 0.38 -0.44 13 1 0.02 0.18 -0.24 0.11 0.14 -0.50 0.09 0.07 -0.26 14 1 0.28 -0.18 -0.19 0.01 -0.10 0.10 -0.07 0.13 -0.01 15 1 0.08 -0.10 -0.13 -0.30 0.12 0.15 0.43 -0.16 -0.10 16 1 -0.22 0.07 -0.03 0.18 -0.18 0.00 0.13 0.04 -0.02 13 14 15 A A A Frequencies -- 994.0698 1028.3465 1033.9553 Red. masses -- 1.2231 1.3937 1.8266 Frc consts -- 0.7121 0.8684 1.1505 IR Inten -- 2.7056 5.9630 2.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.06 0.07 0.07 -0.04 -0.11 0.04 0.05 2 6 0.00 -0.03 0.04 -0.03 0.02 0.04 0.15 -0.10 0.01 3 6 0.00 0.00 0.04 -0.10 -0.02 0.04 -0.08 -0.06 -0.02 4 6 -0.02 -0.02 -0.06 0.08 0.01 -0.04 0.07 0.02 0.00 5 1 -0.22 0.11 0.18 0.20 -0.19 0.02 0.27 -0.21 -0.08 6 1 0.34 -0.11 0.00 0.14 -0.17 -0.02 -0.10 -0.09 -0.01 7 1 -0.01 0.08 0.14 -0.17 0.02 0.05 -0.18 -0.02 -0.04 8 1 0.37 0.09 0.08 -0.01 0.12 0.04 -0.25 -0.03 -0.04 9 1 -0.07 -0.04 -0.05 -0.43 -0.08 -0.12 -0.41 -0.10 -0.11 10 1 0.37 -0.04 0.08 0.14 0.04 0.05 0.19 -0.14 0.01 11 7 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.05 0.08 0.00 12 1 0.00 0.06 -0.06 0.09 0.16 -0.04 -0.11 -0.16 0.00 13 1 0.00 0.05 -0.01 0.02 -0.25 0.23 -0.01 0.44 -0.34 14 1 -0.35 0.24 0.23 0.24 -0.28 0.03 -0.16 0.13 0.03 15 1 0.12 0.04 0.14 -0.41 0.14 0.12 -0.02 0.03 0.01 16 1 0.37 -0.09 0.00 0.12 -0.25 -0.02 -0.18 0.14 0.04 16 17 18 A A A Frequencies -- 1068.5263 1173.5132 1205.8219 Red. masses -- 2.2641 1.8972 2.1062 Frc consts -- 1.5231 1.5393 1.8043 IR Inten -- 2.2960 10.8730 1.7228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.06 0.05 0.01 0.06 0.10 2 6 -0.05 -0.09 0.00 0.00 0.13 -0.14 0.01 -0.17 -0.14 3 6 0.20 -0.13 -0.02 -0.01 -0.10 0.08 0.02 0.08 0.14 4 6 -0.09 0.16 0.07 0.01 0.06 -0.05 -0.03 -0.04 -0.08 5 1 0.20 -0.19 -0.04 0.07 -0.12 0.10 -0.23 0.10 0.14 6 1 -0.37 0.00 0.05 0.13 -0.19 -0.01 0.34 -0.06 -0.03 7 1 -0.50 0.11 0.06 -0.30 0.11 0.12 0.12 0.06 0.14 8 1 0.31 -0.02 -0.01 0.09 0.26 0.07 0.12 0.22 0.14 9 1 0.02 -0.17 -0.12 -0.09 -0.21 -0.24 0.04 0.02 -0.04 10 1 -0.09 -0.19 -0.01 0.04 0.54 -0.14 -0.04 -0.34 -0.14 11 7 -0.02 0.07 -0.01 0.00 -0.06 0.09 -0.01 0.05 0.01 12 1 0.07 0.32 -0.24 -0.06 -0.09 -0.06 0.00 0.18 -0.21 13 1 0.08 -0.14 0.02 0.04 -0.05 -0.09 0.06 -0.04 -0.07 14 1 0.00 -0.05 0.03 -0.03 0.12 -0.11 0.23 -0.12 -0.16 15 1 -0.10 0.03 0.04 0.26 -0.13 -0.14 -0.19 -0.02 -0.13 16 1 0.03 -0.08 -0.01 -0.11 0.20 0.01 -0.44 0.10 0.04 19 20 21 A A A Frequencies -- 1274.3927 1316.9035 1354.6655 Red. masses -- 1.2575 1.1750 1.3367 Frc consts -- 1.2033 1.2006 1.4453 IR Inten -- 0.2948 1.7000 6.5189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.06 0.01 0.02 0.00 -0.01 -0.02 -0.05 2 6 0.07 0.02 -0.02 -0.03 -0.03 -0.05 0.08 0.01 0.02 3 6 0.00 0.02 -0.07 -0.01 0.03 -0.03 0.12 0.02 0.04 4 6 0.00 -0.03 0.04 0.00 -0.04 0.07 -0.02 -0.05 -0.03 5 1 -0.01 0.04 -0.07 0.01 0.06 -0.11 -0.18 0.11 0.07 6 1 -0.09 0.10 0.01 -0.15 0.15 0.03 0.03 0.11 -0.03 7 1 0.10 -0.06 -0.07 0.19 -0.11 -0.12 0.05 0.02 0.10 8 1 -0.02 -0.16 -0.06 0.67 -0.03 0.05 -0.42 -0.01 -0.02 9 1 -0.19 0.06 0.03 -0.50 0.05 0.04 -0.59 -0.03 -0.09 10 1 0.59 0.07 0.03 -0.11 0.29 -0.07 -0.49 0.15 -0.05 11 7 -0.07 0.00 0.01 0.02 0.00 0.03 -0.02 0.00 0.01 12 1 0.10 0.37 -0.24 -0.06 -0.12 0.01 0.03 0.10 -0.06 13 1 0.06 -0.40 0.22 0.01 0.12 -0.12 0.02 -0.12 0.06 14 1 -0.03 0.09 -0.07 0.04 -0.02 -0.02 -0.15 0.10 0.09 15 1 0.09 -0.07 -0.05 -0.07 0.01 -0.03 -0.04 0.05 0.11 16 1 -0.16 0.18 0.03 0.00 -0.05 0.00 0.06 0.04 -0.03 22 23 24 A A A Frequencies -- 1404.7952 1432.1371 1435.9514 Red. masses -- 1.3086 1.3489 1.2534 Frc consts -- 1.5215 1.6300 1.5227 IR Inten -- 17.1281 5.2243 3.6345 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.05 -0.06 -0.03 0.04 -0.02 -0.01 2 6 0.01 -0.14 0.02 0.11 0.04 0.00 0.00 -0.02 0.00 3 6 -0.01 0.02 -0.02 -0.09 -0.01 0.00 -0.04 0.00 0.00 4 6 -0.02 0.02 -0.01 -0.02 0.03 0.02 0.12 -0.05 -0.02 5 1 0.07 -0.09 -0.03 0.16 -0.16 -0.07 -0.29 0.36 0.21 6 1 0.12 -0.06 0.01 0.12 -0.14 0.05 -0.49 0.19 -0.11 7 1 0.07 0.02 -0.02 0.15 -0.03 -0.14 -0.48 0.01 0.19 8 1 -0.18 -0.10 -0.03 0.33 0.03 0.04 0.10 0.01 0.01 9 1 0.34 0.03 0.01 0.17 -0.02 0.00 0.14 0.02 0.04 10 1 0.04 0.81 -0.01 -0.39 -0.20 -0.04 -0.01 0.05 -0.01 11 7 -0.01 0.02 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.01 0.08 -0.10 0.07 0.14 -0.04 0.00 0.01 0.00 13 1 0.03 0.01 -0.06 -0.01 -0.12 0.11 0.01 -0.02 0.00 14 1 -0.09 0.02 0.17 -0.22 0.26 0.12 -0.10 0.12 0.09 15 1 -0.18 0.07 0.08 -0.28 0.08 0.28 -0.19 0.03 0.10 16 1 -0.12 -0.06 -0.04 -0.22 0.32 -0.08 -0.18 0.11 -0.04 25 26 27 A A A Frequencies -- 1441.8541 1506.5830 1521.5117 Red. masses -- 1.5608 1.0779 1.0525 Frc consts -- 1.9118 1.4415 1.4356 IR Inten -- 6.5573 0.2988 2.6446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.00 0.01 0.01 0.00 0.02 0.01 0.04 2 6 0.15 -0.04 0.01 0.01 -0.01 0.00 0.03 0.01 0.02 3 6 -0.08 0.01 0.00 0.01 -0.06 -0.04 -0.01 0.01 0.01 4 6 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.04 0.05 0.05 -0.06 0.04 0.07 -0.01 -0.05 0.11 6 1 -0.12 -0.01 -0.02 -0.03 -0.20 0.02 -0.08 -0.07 0.00 7 1 -0.09 -0.01 0.01 0.02 -0.07 -0.16 0.06 0.01 -0.01 8 1 0.22 0.02 0.03 -0.07 0.64 -0.07 0.02 -0.16 0.01 9 1 0.23 0.02 0.03 -0.09 0.20 0.62 0.04 -0.05 -0.14 10 1 -0.42 0.13 -0.06 -0.01 0.03 0.00 -0.08 -0.01 0.01 11 7 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.04 0.19 -0.13 0.00 0.03 -0.02 0.04 0.06 -0.01 13 1 0.04 -0.20 0.09 0.00 -0.03 0.02 -0.02 0.00 0.03 14 1 0.17 -0.29 -0.14 -0.06 0.07 0.06 -0.17 0.45 -0.12 15 1 0.40 -0.01 -0.10 -0.03 -0.04 -0.13 -0.30 -0.21 -0.57 16 1 0.41 -0.18 0.08 -0.06 -0.14 0.00 0.07 -0.44 0.05 28 29 30 A A A Frequencies -- 1528.3599 1530.7501 1540.5078 Red. masses -- 1.0525 1.0537 1.0504 Frc consts -- 1.4485 1.4547 1.4687 IR Inten -- 3.6030 2.6290 6.4702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.04 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 0.01 0.04 -0.02 0.00 -0.01 -0.01 0.02 0.01 0.05 5 1 -0.15 -0.11 0.56 0.02 -0.03 -0.03 -0.16 0.43 -0.26 6 1 -0.40 -0.51 -0.01 0.02 0.09 -0.01 0.22 -0.36 0.09 7 1 0.31 -0.05 -0.22 -0.01 0.04 0.09 -0.34 -0.28 -0.54 8 1 -0.01 -0.12 0.00 -0.05 0.10 -0.01 -0.06 -0.10 0.02 9 1 -0.06 -0.01 -0.09 0.03 0.04 0.11 0.00 -0.04 -0.12 10 1 0.05 0.02 0.00 0.02 0.09 0.01 -0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 0.00 13 1 -0.01 0.03 -0.01 -0.01 0.05 -0.02 0.03 -0.03 -0.02 14 1 0.06 -0.07 -0.06 0.16 0.21 -0.59 0.02 0.03 -0.07 15 1 0.02 0.04 0.13 -0.36 0.02 0.11 -0.05 0.00 0.00 16 1 0.05 0.14 0.00 0.49 0.38 0.06 0.07 0.03 0.01 31 32 33 A A A Frequencies -- 1697.6696 2915.2653 3035.8314 Red. masses -- 1.0905 1.0817 1.0568 Frc consts -- 1.8518 5.4164 5.7387 IR Inten -- 36.0567 82.6616 17.6739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.02 0.01 -0.01 -0.08 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.13 7 1 0.05 0.02 0.02 0.00 0.00 0.00 0.01 -0.12 0.06 8 1 -0.01 -0.01 0.00 0.01 0.00 -0.05 -0.06 0.01 0.55 9 1 0.03 0.00 0.00 0.00 0.03 -0.01 0.00 0.68 -0.26 10 1 -0.01 -0.04 0.03 -0.10 0.03 0.99 0.00 0.00 0.01 11 7 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.44 -0.52 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.57 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.04 -0.01 -0.03 -0.02 -0.01 0.18 0.11 0.09 15 1 -0.05 -0.01 -0.02 0.01 0.03 -0.01 -0.01 -0.18 0.07 16 1 0.02 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.19 34 35 36 A A A Frequencies -- 3039.8519 3043.7762 3074.2333 Red. masses -- 1.0377 1.0400 1.1019 Frc consts -- 5.6499 5.6768 6.1356 IR Inten -- 37.2422 29.3661 9.7222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 0.04 -0.08 4 6 0.04 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.03 5 1 -0.35 -0.27 -0.17 -0.01 0.00 0.00 -0.06 -0.05 -0.02 6 1 -0.07 0.06 0.68 -0.01 0.01 0.07 0.02 -0.02 -0.21 7 1 -0.03 0.47 -0.22 0.00 0.06 -0.03 -0.02 0.28 -0.12 8 1 -0.01 0.00 0.07 0.02 -0.01 -0.21 -0.08 0.04 0.74 9 1 0.00 0.16 -0.06 0.00 -0.25 0.10 0.00 -0.51 0.18 10 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.05 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.02 -0.01 0.52 0.31 0.27 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.43 0.17 0.00 0.04 -0.02 16 1 0.00 0.00 0.01 0.05 -0.02 -0.47 0.00 0.00 -0.05 37 38 39 A A A Frequencies -- 3105.2866 3106.0085 3112.3809 Red. masses -- 1.1000 1.1017 1.1016 Frc consts -- 6.2495 6.2621 6.2870 IR Inten -- 32.7230 47.7095 45.5202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 4 6 0.00 0.01 0.00 0.02 -0.01 0.08 -0.04 -0.08 0.00 5 1 -0.04 -0.03 -0.02 -0.34 -0.26 -0.14 0.57 0.41 0.27 6 1 0.00 0.01 0.03 0.08 -0.06 -0.66 -0.01 -0.02 0.01 7 1 0.01 -0.07 0.03 -0.03 0.44 -0.18 -0.05 0.56 -0.27 8 1 0.00 0.00 0.04 0.03 -0.01 -0.29 0.01 0.00 -0.05 9 1 0.00 0.00 0.00 0.00 0.17 -0.06 0.00 0.15 -0.05 10 1 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.55 0.32 0.28 0.03 0.02 0.01 0.05 0.03 0.02 15 1 0.01 0.50 -0.21 0.00 -0.03 0.01 0.00 0.01 0.00 16 1 -0.07 0.00 0.45 -0.01 0.00 0.08 -0.01 0.00 0.09 40 41 42 A A A Frequencies -- 3125.0975 3460.7433 3543.4987 Red. masses -- 1.1030 1.0502 1.0914 Frc consts -- 6.3465 7.4104 8.0742 IR Inten -- 40.2659 3.2470 1.3689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.01 0.05 0.03 0.08 -0.01 0.00 12 1 0.00 0.00 0.00 0.52 -0.34 -0.17 -0.59 0.42 0.24 13 1 0.00 0.00 0.00 -0.65 -0.33 -0.24 -0.52 -0.29 -0.23 14 1 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.63 0.23 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.04 0.71 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 73.08915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 231.351597 532.880388 693.156781 X 0.999841 -0.017834 0.000698 Y 0.017809 0.999490 0.026520 Z -0.001170 -0.026503 0.999648 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37438 0.16254 0.12496 Rotational constants (GHZ): 7.80086 3.38677 2.60366 Zero-point vibrational energy 394229.8 (Joules/Mol) 94.22317 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.20 325.24 331.80 371.01 432.27 (Kelvin) 538.71 654.87 692.39 1113.32 1178.18 1276.32 1366.72 1430.24 1479.56 1487.63 1537.37 1688.42 1734.91 1833.56 1894.73 1949.06 2021.18 2060.52 2066.01 2074.50 2167.63 2189.11 2198.97 2202.41 2216.44 2442.56 4194.41 4367.88 4373.66 4379.31 4423.13 4467.81 4468.85 4478.02 4496.31 4979.23 5098.30 Zero-point correction= 0.150154 (Hartree/Particle) Thermal correction to Energy= 0.156990 Thermal correction to Enthalpy= 0.157934 Thermal correction to Gibbs Free Energy= 0.120462 Sum of electronic and zero-point Energies= -213.649984 Sum of electronic and thermal Energies= -213.643148 Sum of electronic and thermal Enthalpies= -213.642204 Sum of electronic and thermal Free Energies= -213.679677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.513 24.355 78.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.784 Rotational 0.889 2.981 25.950 Vibrational 96.735 18.393 14.135 Vibration 1 0.604 1.947 3.410 Vibration 2 0.650 1.801 1.910 Vibration 3 0.652 1.794 1.874 Vibration 4 0.667 1.749 1.676 Vibration 5 0.693 1.673 1.414 Vibration 6 0.746 1.525 1.062 Vibration 7 0.813 1.349 0.780 Vibration 8 0.838 1.292 0.707 Q Log10(Q) Ln(Q) Total Bot 0.390543D-55 -55.408331 -127.582398 Total V=0 0.454624D+14 13.657653 31.447907 Vib (Bot) 0.151957D-67 -67.818279 -156.157359 Vib (Bot) 1 0.200504D+01 0.302123 0.695665 Vib (Bot) 2 0.872799D+00 -0.059086 -0.136050 Vib (Bot) 3 0.853828D+00 -0.068630 -0.158026 Vib (Bot) 4 0.754028D+00 -0.122613 -0.282326 Vib (Bot) 5 0.632830D+00 -0.198713 -0.457554 Vib (Bot) 6 0.484767D+00 -0.314467 -0.724087 Vib (Bot) 7 0.375180D+00 -0.425761 -0.980350 Vib (Bot) 8 0.347168D+00 -0.459461 -1.057948 Vib (V=0) 0.176891D+02 1.247705 2.872947 Vib (V=0) 1 0.256644D+01 0.409332 0.942521 Vib (V=0) 2 0.150587D+01 0.177788 0.409372 Vib (V=0) 3 0.148946D+01 0.173027 0.398410 Vib (V=0) 4 0.140474D+01 0.147596 0.339853 Vib (V=0) 5 0.130652D+01 0.116116 0.267367 Vib (V=0) 6 0.119642D+01 0.077883 0.179333 Vib (V=0) 7 0.112511D+01 0.051194 0.117879 Vib (V=0) 8 0.110871D+01 0.044817 0.103195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245604D+08 7.390235 17.016644 Rotational 0.104644D+06 5.019713 11.558317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026055 0.000001448 0.000079004 2 6 0.000002731 0.000008634 0.000009519 3 6 -0.000008048 -0.000018436 0.000008530 4 6 -0.000007507 -0.000007993 0.000007624 5 1 0.000006804 0.000003102 0.000001773 6 1 0.000004984 0.000016899 0.000010720 7 1 0.000007603 -0.000006048 -0.000026317 8 1 0.000022157 -0.000017543 0.000000708 9 1 -0.000009211 0.000003020 -0.000004713 10 1 -0.000024487 0.000007842 -0.000001837 11 7 -0.000091060 0.000005517 -0.000016874 12 1 -0.000003334 0.000003287 -0.000085660 13 1 0.000096074 0.000011559 0.000052064 14 1 -0.000002632 0.000010170 -0.000011422 15 1 0.000014575 -0.000007404 -0.000007251 16 1 0.000017407 -0.000014052 -0.000015868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096074 RMS 0.000028852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110528 RMS 0.000021802 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00190 0.00240 0.00309 0.00372 0.03298 Eigenvalues --- 0.03498 0.04014 0.04323 0.04702 0.04737 Eigenvalues --- 0.04787 0.04837 0.05192 0.05546 0.07457 Eigenvalues --- 0.10627 0.12475 0.12679 0.13269 0.13700 Eigenvalues --- 0.14371 0.15293 0.15996 0.16239 0.18010 Eigenvalues --- 0.20418 0.21744 0.28086 0.29203 0.29726 Eigenvalues --- 0.30547 0.32887 0.33399 0.33451 0.33648 Eigenvalues --- 0.33754 0.33946 0.34513 0.34580 0.35491 Eigenvalues --- 0.43691 0.44204 Angle between quadratic step and forces= 76.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061443 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89238 -0.00004 0.00000 -0.00014 -0.00014 2.89224 R2 2.07406 0.00001 0.00000 0.00002 0.00002 2.07408 R3 2.07064 0.00000 0.00000 0.00002 0.00002 2.07066 R4 2.07075 0.00003 0.00000 0.00008 0.00008 2.07084 R5 2.90414 0.00002 0.00000 0.00001 0.00001 2.90416 R6 2.09429 0.00002 0.00000 0.00004 0.00004 2.09433 R7 2.78234 -0.00003 0.00000 -0.00004 -0.00004 2.78229 R8 2.89684 -0.00001 0.00000 -0.00003 -0.00003 2.89680 R9 2.07465 0.00002 0.00000 0.00007 0.00007 2.07472 R10 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 R11 2.07073 0.00001 0.00000 0.00003 0.00003 2.07075 R12 2.07461 0.00002 0.00000 0.00004 0.00004 2.07466 R13 2.07166 -0.00001 0.00000 -0.00004 -0.00004 2.07162 R14 1.92528 -0.00008 0.00000 -0.00016 -0.00016 1.92511 R15 1.92704 -0.00011 0.00000 -0.00024 -0.00024 1.92680 A1 1.94039 0.00001 0.00000 0.00016 0.00016 1.94055 A2 1.93697 0.00001 0.00000 0.00011 0.00011 1.93708 A3 1.92461 0.00001 0.00000 -0.00005 -0.00005 1.92456 A4 1.87930 -0.00001 0.00000 -0.00004 -0.00004 1.87926 A5 1.88349 0.00000 0.00000 0.00001 0.00001 1.88351 A6 1.89737 -0.00001 0.00000 -0.00021 -0.00021 1.89716 A7 1.93868 -0.00002 0.00000 -0.00018 -0.00018 1.93851 A8 1.88200 0.00001 0.00000 0.00006 0.00006 1.88206 A9 1.89457 -0.00003 0.00000 -0.00021 -0.00021 1.89436 A10 1.87425 0.00000 0.00000 0.00016 0.00016 1.87441 A11 1.91476 0.00004 0.00000 0.00023 0.00023 1.91499 A12 1.95986 -0.00001 0.00000 -0.00006 -0.00006 1.95980 A13 1.99661 0.00003 0.00000 0.00016 0.00016 1.99677 A14 1.88875 0.00000 0.00000 0.00015 0.00015 1.88889 A15 1.88763 -0.00002 0.00000 -0.00024 -0.00024 1.88739 A16 1.91365 -0.00002 0.00000 -0.00010 -0.00010 1.91355 A17 1.90454 0.00000 0.00000 0.00005 0.00005 1.90458 A18 1.86833 0.00001 0.00000 -0.00003 -0.00003 1.86830 A19 1.93691 0.00000 0.00000 -0.00006 -0.00006 1.93686 A20 1.94390 0.00001 0.00000 0.00014 0.00014 1.94404 A21 1.94935 -0.00003 0.00000 -0.00025 -0.00025 1.94910 A22 1.87634 -0.00001 0.00000 -0.00008 -0.00008 1.87626 A23 1.86805 0.00001 0.00000 0.00007 0.00007 1.86813 A24 1.88582 0.00002 0.00000 0.00018 0.00018 1.88600 A25 1.91783 0.00000 0.00000 -0.00003 -0.00003 1.91780 A26 1.90807 -0.00001 0.00000 -0.00013 -0.00013 1.90794 A27 1.84494 -0.00001 0.00000 -0.00013 -0.00013 1.84481 D1 -3.11453 0.00001 0.00000 0.00118 0.00118 -3.11335 D2 -1.06530 0.00001 0.00000 0.00131 0.00131 -1.06399 D3 1.06203 -0.00001 0.00000 0.00115 0.00115 1.06317 D4 -1.02326 0.00001 0.00000 0.00132 0.00132 -1.02194 D5 1.02597 0.00001 0.00000 0.00144 0.00144 1.02741 D6 -3.12989 0.00000 0.00000 0.00128 0.00128 -3.12861 D7 1.08028 0.00000 0.00000 0.00109 0.00109 1.08138 D8 3.12951 0.00000 0.00000 0.00122 0.00122 3.13073 D9 -1.02635 -0.00001 0.00000 0.00106 0.00106 -1.02529 D10 3.09806 0.00001 0.00000 0.00041 0.00041 3.09847 D11 -1.04640 0.00001 0.00000 0.00051 0.00051 -1.04589 D12 0.97190 0.00001 0.00000 0.00042 0.00042 0.97232 D13 1.04412 0.00000 0.00000 0.00034 0.00034 1.04446 D14 -3.10034 0.00001 0.00000 0.00044 0.00044 -3.09990 D15 -1.08205 0.00000 0.00000 0.00036 0.00036 -1.08169 D16 -1.09045 -0.00002 0.00000 0.00018 0.00018 -1.09027 D17 1.04828 -0.00001 0.00000 0.00028 0.00028 1.04855 D18 3.06657 -0.00002 0.00000 0.00019 0.00019 3.06676 D19 -2.99863 0.00000 0.00000 0.00039 0.00039 -2.99824 D20 -0.98124 -0.00001 0.00000 0.00015 0.00015 -0.98109 D21 1.16319 0.00003 0.00000 0.00060 0.00060 1.16379 D22 -3.10260 0.00001 0.00000 0.00036 0.00036 -3.10224 D23 -0.91958 0.00000 0.00000 0.00029 0.00029 -0.91929 D24 1.09781 -0.00002 0.00000 0.00004 0.00004 1.09785 D25 -3.06729 0.00001 0.00000 0.00010 0.00010 -3.06718 D26 -0.97746 0.00001 0.00000 0.00006 0.00006 -0.97740 D27 1.13291 0.00001 0.00000 0.00022 0.00022 1.13313 D28 1.09076 -0.00001 0.00000 -0.00013 -0.00013 1.09063 D29 -3.10259 -0.00001 0.00000 -0.00017 -0.00017 -3.10277 D30 -0.99222 0.00000 0.00000 -0.00002 -0.00002 -0.99224 D31 -0.95041 0.00000 0.00000 -0.00006 -0.00006 -0.95047 D32 1.13942 0.00000 0.00000 -0.00011 -0.00011 1.13931 D33 -3.03339 0.00000 0.00000 0.00005 0.00005 -3.03335 Item Value Threshold Converged? 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 3 minutes 30.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:05:40 2019.