Gaussian 09 GINC-KIMIK2068 CBGUSER 000101310 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.18819999999994 0 1 AuxInfo=1/0/N:7,8,15,13,14,10,11,6,5,12,9,4,2,3,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s5;s1;s9;s9;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25904.inp" -scrdir="/scratch/" chk=000101310.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 9 6 19 6 7 8 16 17 18 20 21 22 23 24 25 10 11 13 26 14 27 13 14 15 28 29 30 31 32 1.4505 1.4504 1.6994 1.7677 1.4802 1.0272 1.5336 1.5294 1.5293 1.0986 1.0953 1.0959 1.0953 1.0956 1.0941 1.0952 1.0951 1.0951 1.384 1.3842 1.3949 1.0856 1.3948 1.0855 1.3947 1.395 1.4914 1.0868 1.0869 1.0944 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 6 6 6 6 7 7 8 4 4 4 5 5 17 5 5 5 20 20 21 5 5 5 23 23 24 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 9 4 9 9 6 19 19 7 8 16 8 16 16 5 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 13 26 26 14 27 27 14 15 15 12 28 28 12 29 29 30 31 32 31 32 32 120.2124 109.3893 107.9632 108.8719 106.9501 101.876 119.9166 117.0614 115.4746 112.3191 112.051 107.65 110.6101 106.854 107.0286 111.7904 109.6777 108.5305 108.7485 109.7975 108.2302 111.1026 110.7026 111.7253 107.8723 108.2532 107.0072 111.0548 110.9497 110.7473 108.1205 108.0513 107.7891 119.1884 119.2457 121.5659 119.223 121.9199 118.8549 119.2119 121.8927 118.8951 120.0053 120.0068 119.9879 119.9927 119.3238 120.6832 120.0012 119.3182 120.6804 110.0712 111.1567 111.1367 108.6874 108.7021 106.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 19 19 19 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 19 6 19 6 19 10 11 10 11 10 11 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 30 31 32 30 31 32 -54.0909 157.5662 172.7463 24.4035 59.9954 -88.3474 -154.8602 25.1473 -24.1806 155.8269 90.0012 -89.9913 152.2347 31.5322 -86.5198 -58.9441 -179.6466 62.3014 59.0307 -179.7273 -61.4783 -175.7414 -54.4994 63.7496 -58.3252 62.9169 -178.8342 57.2951 177.1306 -63.7141 -68.7181 51.1174 170.2726 175.124 -65.0405 54.1147 -63.0428 176.6762 57.016 63.1204 -57.1606 -176.8207 179.1698 58.8888 -60.7714 -179.9808 -0.5354 0.0115 179.4569 179.9894 0.2108 -0.0029 -179.7815 -0.015 179.7764 -179.4775 0.3139 -0.0022 -179.8402 179.7831 -0.0549 0.0101 -179.7784 -179.9778 0.2337 -0.0014 179.8344 179.9864 -0.1778 -90.2668 30.2094 149.2517 89.7453 -149.7784 -30.7362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7508 LenP2D= 24088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.14D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00344 0.00369 0.00379 0.00455 0.00714 0.00801 0.00918 0.01628 0.01752 0.02155 0.02157 0.02165 0.02186 0.02237 0.02252 0.02301 0.03659 0.04683 0.04736 0.04997 0.05442 0.05488 0.05500 0.05580 0.05592 0.07125 0.07308 0.08492 0.09648 0.09930 0.10463 0.12687 0.13997 0.15086 0.15914 0.15953 0.15994 0.15998 0.15999 0.16000 0.16000 0.16004 0.16006 0.16027 0.16077 0.16258 0.16324 0.16882 0.17098 0.19211 0.20650 0.21923 0.22003 0.22593 0.23337 0.24889 0.25000 0.25123 0.27868 0.29535 0.29646 0.30259 0.33572 0.33903 0.34111 0.34187 0.34198 0.34204 0.34212 0.34226 0.34232 0.34282 0.34307 0.34360 0.34790 0.35167 0.35183 0.35321 0.35355 0.35931 0.42463 0.43008 0.43587 0.45131 0.46485 0.46993 0.48147 0.49767 0.94293 RFO step: Lambda=-8.20769255D-09. 1 2 0.00067260 0.00000039 0.00000575 0.00000575 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.07143 3.06973 3.47455 3.58943 2.79575 1.95111 2.93265 2.92182 2.92239 2.09224 2.08977 2.10626 2.09408 2.08841 2.08931 2.09257 2.08838 2.08974 2.65466 2.65355 2.66877 2.06961 2.66959 2.06911 2.68532 2.68444 2.86803 2.07142 2.07137 2.09252 2.08580 2.08561 2.16739 1.82992 1.86276 1.82489 1.86853 1.89868 2.03149 1.88059 2.03691 1.95307 1.90667 1.86298 1.93957 1.89457 1.90488 1.92180 1.86465 1.97114 1.90090 1.91178 1.89172 1.93668 1.93032 1.94942 1.87774 1.89574 1.87121 1.93833 1.92935 1.94625 1.87880 1.88598 1.88267 2.06430 2.06644 2.15222 2.05553 2.10129 2.12567 2.05567 2.10153 2.12536 2.07163 2.10479 2.10675 2.11557 2.08197 2.08560 2.11549 2.08215 2.08548 1.93415 1.94721 1.94759 1.87186 1.87239 1.88720 -0.81665 3.14022 -3.12078 0.83608 1.17081 -1.15551 -2.73148 0.38809 -0.37702 2.74255 1.58586 -1.57776 2.72744 0.66570 -1.41254 -1.30253 2.91891 0.84068 1.05694 3.09620 -1.12076 -3.07085 -1.03158 1.03463 -1.01338 1.02589 3.09211 1.01212 3.09463 -1.10596 -1.12462 0.95789 3.04049 3.06359 -1.13708 0.94552 -1.10594 3.09297 0.99866 1.05743 -1.02684 -3.12116 -3.13693 1.06199 -1.03233 3.13642 0.03411 0.01801 -3.08430 -3.13812 -0.03388 -0.01974 3.08450 0.00077 -3.12991 3.10250 -0.02817 0.00273 3.13305 -3.10097 0.02935 -0.01655 3.11410 3.12045 -0.03209 0.01475 -3.11555 -3.12224 0.03065 -1.56005 0.52447 2.63770 1.57685 -2.62181 -0.50858 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00101 0.00090 -0.00045 -0.00038 -0.00050 0.00017 0.00004 0.00022 0.00015 0.00002 0.00020 0.00012 -0.00001 0.00018 -0.00029 -0.00032 -0.00031 -0.00030 -0.00032 -0.00032 -0.00027 -0.00029 -0.00029 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00013 -0.00016 -0.00002 -0.00005 0.00011 0.00004 0.00000 -0.00007 0.00004 0.00003 0.00007 0.00006 0.00001 0.00001 0.00007 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00059 0.00056 0.00059 0.00060 0.00057 0.00060 3.07135 3.06974 3.47494 3.58930 2.79595 1.95117 2.93264 2.92183 2.92239 2.09224 2.08975 2.10624 2.09408 2.08841 2.08930 2.09256 2.08838 2.08973 2.65469 2.65357 2.66874 2.06961 2.66958 2.06911 2.68533 2.68444 2.86800 2.07143 2.07138 2.09253 2.08581 2.08561 2.16740 1.82984 1.86276 1.82486 1.86845 1.89890 2.03111 1.88026 2.03644 1.95310 1.90668 1.86297 1.93953 1.89460 1.90486 1.92163 1.86460 1.97117 1.90095 1.91182 1.89183 1.93667 1.93030 1.94945 1.87774 1.89574 1.87121 1.93832 1.92933 1.94624 1.87882 1.88599 1.88269 2.06428 2.06647 2.15221 2.05553 2.10120 2.12576 2.05567 2.10153 2.12536 2.07164 2.10478 2.10676 2.11557 2.08199 2.08557 2.11550 2.08217 2.08546 1.93414 1.94723 1.94761 1.87183 1.87238 1.88721 -0.81730 3.14091 -3.12139 0.83682 1.17022 -1.15476 -2.73083 0.38864 -0.37641 2.74305 1.58650 -1.57722 2.72838 0.66671 -1.41164 -1.30298 2.91853 0.84018 1.05711 3.09624 -1.12054 -3.07070 -1.03157 1.03484 -1.01325 1.02588 3.09228 1.01182 3.09431 -1.10627 -1.12492 0.95756 3.04017 3.06333 -1.13737 0.94523 -1.10606 3.09286 0.99854 1.05734 -1.02694 -3.12125 -3.13702 1.06189 -1.03242 3.13630 0.03395 0.01800 -3.08435 -3.13801 -0.03384 -0.01974 3.08443 0.00081 -3.12987 3.10257 -0.02811 0.00274 3.13305 -3.10089 0.02942 -0.01659 3.11407 3.12042 -0.03211 0.01476 -3.11553 -3.12224 0.03065 -1.55946 0.52503 2.63829 1.57745 -2.62124 -0.50798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.002349 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 3 4 9 6 19 6 7 8 16 17 18 20 21 22 23 24 25 10 11 13 26 14 27 13 14 15 28 29 30 31 32 1.6253 1.6244 1.8387 1.8994 1.4794 1.0325 1.5519 1.5462 1.5465 1.1072 1.1059 1.1146 1.1081 1.1051 1.1056 1.1073 1.1051 1.1058 1.4048 1.4042 1.4123 1.0952 1.4127 1.0949 1.421 1.4205 1.5177 1.0961 1.0961 1.1073 1.1038 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 6 6 6 6 7 7 8 4 4 4 5 5 17 5 5 5 20 20 21 5 5 5 23 23 24 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 9 4 9 9 6 19 19 7 8 16 8 16 16 5 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 13 26 26 14 27 27 14 15 15 12 28 28 12 29 29 30 31 32 31 32 32 124.1821 104.8469 106.7284 104.5584 107.0591 108.7866 116.3958 107.7499 116.7061 111.9026 109.2441 106.7407 111.1293 108.5508 109.1418 110.1109 106.8367 112.9382 108.9136 109.5367 108.3877 110.9638 110.5993 111.6933 107.5866 108.618 107.2127 111.0583 110.5438 111.5118 107.6473 108.059 107.8693 118.2758 118.3983 123.313 117.7732 120.395 121.7921 117.7811 120.4087 121.7742 118.6958 120.5955 120.7082 121.2131 119.288 119.496 121.2089 119.2987 119.4893 110.8186 111.567 111.5885 107.2495 107.28 108.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 19 19 19 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 6 19 6 19 6 19 10 11 10 11 10 11 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 30 31 32 30 31 -46.7904 179.9214 -178.8076 47.9041 67.0824 -66.2058 -156.5022 22.236 -21.6016 157.1366 90.8631 -90.3988 156.2705 38.1417 -80.9324 -74.6297 167.2415 48.1674 60.5582 177.3994 -64.215 -175.9467 -59.1054 59.2801 -58.0622 58.7791 177.1646 57.99 177.309 -63.3668 -64.4362 54.8828 174.207 175.531 -65.1499 54.1743 -63.3658 177.2143 57.2189 60.5861 -58.8339 -178.8292 -179.7326 60.8474 -59.1479 179.7038 1.9543 1.0321 -176.7174 -179.801 -1.9412 -1.1308 176.7289 0.0438 -179.3305 177.76 -1.6143 0.1565 179.5103 -177.6722 1.6816 -0.9482 178.4249 178.7885 -1.8385 0.845 -178.5077 -178.8914 1.756 -89.3842 30.0499 151.129 90.3471 -150.2188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:7,8,15,13,14,10,11,6,5,12,9,4,2,3,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s5;s1;s9;s9;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450453 0.000000 1.450417 2.514912 0.000000 1.699407 2.574573 2.566364 0.000000 4.037572 4.331981 5.033854 2.495591 0.000000 2.754626 3.159173 3.933475 1.480172 1.533562 0.000000 4.696194 5.345683 5.371257 2.997580 1.529402 2.544073 0.000000 5.232740 5.307834 6.386714 3.852787 1.529272 2.539967 2.514823 0.000000 1.767746 2.609649 2.592996 2.692465 4.712020 3.204182 5.320379 5.637122 0.000000 2.725226 3.838557 2.921946 3.467492 5.547004 4.133202 5.830309 6.534251 1.384041 0.000000 2.726101 2.950448 3.828782 3.468207 4.936399 3.423206 5.798104 5.517174 1.384153 2.416016 0.000000 4.535590 5.170856 5.148552 5.160462 6.633038 5.197694 7.116551 7.156599 2.767845 2.415830 2.416045 0.000000 4.023626 4.974715 4.298663 4.664820 6.459247 5.049145 6.724530 7.243091 2.397189 1.394930 2.789894 1.394732 0.000000 4.024034 4.326263 4.959693 4.665248 5.943086 4.486454 6.696625 6.340752 2.397038 2.789650 1.394802 1.394989 2.416034 0.000000 6.027038 6.620193 6.597052 6.589947 7.880038 6.511126 8.308916 8.248993 4.259293 3.781822 3.781803 1.491448 2.500058 2.500041 0.000000 4.104313 4.177141 5.012382 2.703984 1.098604 2.140187 2.126100 2.128289 5.130628 6.062540 5.418275 7.329314 7.108454 6.567547 8.650699 0.000000 2.813362 2.709017 4.184268 2.117158 2.152021 1.095279 3.477844 2.725375 3.236928 4.414540 3.106102 5.200831 5.273430 4.238863 6.506177 2.470956 0.000000 3.197578 3.807263 4.332279 2.103067 2.165916 1.095878 2.801730 2.814994 3.050537 3.767353 3.152225 4.518970 4.445668 3.937937 5.724018 3.053770 1.775268 0.000000 2.351912 3.469246 2.716918 1.027210 2.780584 2.134009 2.716665 4.225506 3.184592 3.577861 4.150218 5.468887 4.767862 5.211040 6.849431 3.065586 3.013978 2.489569 0.000000 4.961891 5.764561 5.642101 3.331895 2.178299 2.787654 1.095298 2.844829 5.232013 5.563315 5.667488 6.650832 6.278195 6.370716 7.724914 3.052609 3.784586 2.599374 2.955032 0.000000 5.703789 6.248813 6.349463 4.011443 2.173470 3.494627 1.095552 2.698995 6.400018 6.924955 6.828283 8.167258 7.803690 7.718041 9.323739 2.498512 4.306056 3.786670 3.734036 1.770999 0.000000 4.362358 5.157374 4.765912 2.721726 2.185161 2.846538 1.094107 3.473342 5.188956 5.587521 5.906166 7.199610 6.613823 6.885110 8.462407 2.441587 3.831670 3.224779 2.168597 1.774105 1.760255 0.000000 5.565326 5.788925 6.733717 4.211387 2.177537 2.826716 2.797847 1.095233 5.641775 6.407100 5.429957 6.762222 6.929921 6.038022 7.718214 3.054980 3.107712 2.660377 4.498409 2.689754 3.054812 3.834903 0.000000 6.124144 6.181878 7.190295 4.661264 2.176107 3.493057 2.748612 1.095084 6.660457 7.525649 6.599269 8.225232 8.266976 7.433570 9.303764 2.463363 3.724498 3.822837 4.918138 3.200395 2.475104 3.717001 1.773357 0.000000 5.248365 5.036737 6.523855 4.131314 2.173567 2.774704 3.472059 1.095088 5.646198 6.705480 5.322719 7.157286 7.394795 6.168518 8.246504 2.472731 2.505606 3.156927 4.723006 3.846068 3.710502 4.320604 1.772583 1.769514 0.000000 2.887914 4.190824 2.571209 3.541362 5.771914 4.494183 5.835058 6.926608 2.164052 1.085646 3.407335 3.391786 2.141526 3.875116 4.640439 6.215947 4.940413 4.234585 3.390997 5.606192 6.908409 5.404613 6.863115 7.842110 7.210753 0.000000 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1.797955 1.779566 0.000000 5.600685 5.663626 6.890808 4.189897 2.201901 2.808606 2.818240 1.107339 5.940789 6.837457 5.774558 7.375781 7.495953 6.551065 8.428898 3.106074 3.145149 2.576220 4.526501 2.667056 3.112915 3.857783 0.000000 6.230323 6.161952 7.348367 4.663118 2.193699 3.496898 2.795408 1.105124 7.027622 7.966745 7.035617 8.849463 8.823236 8.001201 10.012641 2.527461 3.746228 3.785071 5.055007 3.208511 2.552660 3.789606 1.785909 0.000000 5.299348 4.895377 6.651666 4.120106 2.206494 2.764330 3.521648 1.105841 6.010425 7.147340 5.788509 7.828667 7.971708 6.793792 9.015213 2.531416 2.516175 3.084736 4.796639 3.862518 3.789156 4.382578 1.791170 1.787225 0.000000 2.950292 4.401768 2.633442 3.830750 6.129445 4.856059 6.180603 7.303580 2.174791 1.095191 3.454903 3.468935 2.196273 3.929608 4.747727 6.496714 5.264217 4.724816 3.456999 6.023879 7.250130 5.662406 7.262160 8.228727 7.571092 0.000000 2.952886 2.633982 4.409240 3.825372 5.079505 3.592661 6.071411 5.475290 2.174189 3.454851 1.094928 3.468420 3.929211 2.196260 4.748667 5.505623 3.097766 3.371298 4.439268 5.984882 7.075024 6.242108 5.402790 6.570729 5.142435 4.343038 0.000000 5.018045 6.184139 5.081810 5.838854 7.789171 6.448850 7.800210 8.672368 3.407552 2.170394 3.931195 2.180518 1.096150 3.438627 2.756027 8.391599 6.813160 5.922326 5.473941 7.332170 8.871490 7.489277 8.337691 9.660090 8.922621 2.525743 5.024978 0.000000 5.019834 5.080122 6.192490 5.834075 6.990130 5.557428 7.711103 7.196656 3.407471 3.931318 2.170879 2.180005 3.438647 1.096124 2.757769 7.647730 5.317654 4.907406 6.140499 7.296853 8.725919 7.934465 6.775587 8.289557 6.977418 5.025402 2.525927 4.345507 0.000000 6.682622 7.402056 7.400804 7.225092 8.471103 7.179975 8.640356 8.826588 4.815975 4.347317 4.353902 2.173503 3.079092 3.087117 1.107312 9.307352 7.398291 6.301210 7.062252 7.928017 9.642502 8.730261 8.181570 9.836938 8.966383 5.202168 5.211310 3.189173 3.202538 0.000000 6.710025 7.472502 7.128907 7.616147 9.274921 7.868768 9.476524 9.838965 4.841596 4.109263 4.614418 2.180191 2.716824 3.426078 1.103760 9.978649 8.030743 7.163183 7.443845 8.891357 10.537107 9.389912 9.340500 10.883047 9.934879 4.827934 5.571861 2.509208 3.747377 1.780246 0.000000 6.711918 7.124604 7.483803 7.612810 9.004899 7.580585 9.440868 9.331316 4.842741 4.616757 4.109062 2.180381 3.428497 2.715433 1.103657 9.726431 7.549864 6.835601 7.652070 8.872571 10.480940 9.534314 8.798779 10.402069 9.268235 5.575347 4.826721 3.750429 2.505893 1.780512 1.787294 0.000000 0.7496124 0.2763969 0.2406517 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7374 LenP2D= 23412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.56D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1030.86148911809 -1030.87177508704 -0.010285968951 -1031.30093818600 -0.429163098965 -1031.37337241757 -0.072434231566 -1031.47910534011 -0.105732922540 -1031.48279440441 -0.003689064302 -1031.48410652233 -0.001312117914 -1031.48439029449 -0.000283772163 -1031.48439536805 -0.000005073563 -1031.48428260039 0.000112767662 -1031.48428293285 -0.000000332455 -1031.48428309783 -0.000000164981 -1031.48428344844 -0.000000350609 -1031.48428346083 -0.000000012391 -1031.48428346241 -0.000000001580 -1031.48428346261 -0.000000000208 -1031.48428346260 0.000000000014 -1031.48428346261 -0.000000000013 -1031.48428346 18 1.029160117453e+03 -4.751283091429e+03 1.525470670392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.51154568e-01 2.54943273e+00 7.88911760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009648016 0.110349105 0.043262765 -0.037293325 -0.024046504 -0.170854819 0.020376182 -0.137283921 0.113629276 -0.039835277 0.024581787 0.014685405 -0.008959203 -0.005694409 0.000522392 -0.001366663 -0.005531836 0.004591641 0.000826713 0.000049261 0.002285600 0.005015495 0.000903538 -0.002356997 0.020859928 0.014143866 -0.001870430 0.004602886 -0.002984187 0.017995612 -0.001803973 0.009697941 -0.014685830 0.013473758 0.007935312 -0.000513721 -0.002391544 -0.004995165 0.007040606 -0.004601221 0.001344398 -0.007044387 0.008549462 0.001428825 -0.001121404 -0.001017250 -0.006741721 -0.003266912 0.001809045 -0.003554874 -0.005724745 0.005478460 0.011470881 0.001054209 0.002717271 -0.005148757 -0.003439975 0.004270379 0.005987254 0.004103132 -0.005467655 0.001713852 0.001041246 0.000290202 -0.006871925 0.004415228 0.003420742 0.006917732 0.002232892 -0.005613708 0.001126503 0.001254339 0.001040716 0.000719866 -0.007432555 -0.003524263 -0.007150607 0.001954780 -0.004648365 -0.004274932 -0.005087092 0.004456279 0.000448698 0.004044081 0.002748187 0.003668888 -0.003869399 0.001247387 0.007926038 0.002869610 0.003835472 0.000058882 0.004862693 0.001855868 0.003806211 -0.004577240 0.170854819 0.029379544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.55302941564 -1031.55304491384 -0.000015498204 -1031.55304389262 0.000001021222 -1031.55304505577 -0.000001163148 -1031.55304512255 -0.000000066788 -1031.55304513818 -0.000000015630 -1031.55304514067 -0.000000002488 -1031.55304514097 -0.000000000299 -1031.55304514099 -0.000000000017 -1031.55304514099 0.000000000000 -1031.55304514 10 1.027294778688e+03 -4.651303404956e+03 1.476992045422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300877 -18.761557 -18.760930 -14.029242 -9.959387 -9.944532 -9.938459 -9.938146 -9.936801 -9.931544 -9.931420 -9.912592 -9.911456 -9.889801 -9.889534 -7.891594 -5.911416 -5.909738 -5.908900 -0.974751 -0.879982 -0.833571 -0.810622 -0.735629 -0.725427 -0.704854 -0.663297 -0.627945 -0.621717 -0.594269 -0.578154 -0.543700 -0.513588 -0.499224 -0.460196 -0.448187 -0.442982 -0.428421 -0.410286 -0.408746 -0.403590 -0.393909 -0.390190 -0.386048 -0.370512 -0.360142 -0.347580 -0.343572 -0.340435 -0.336695 -0.326182 -0.306424 -0.298184 -0.291234 -0.258750 -0.254861 -0.250616 -0.237795 -0.237017 -0.234456 -0.216883 -0.081587 -0.075539 -0.066052 -0.015408 0.001496 0.019035 0.056498 0.073314 0.079112 0.080805 0.095451 0.107749 0.112032 0.115482 0.121704 0.134077 0.136224 0.140876 0.143865 0.149403 0.154610 0.163776 0.165062 0.171009 0.182005 0.184822 0.189725 0.198642 0.210697 0.226759 0.228651 0.233325 0.246120 0.258931 0.267763 0.272453 0.280610 0.288954 0.306059 0.310534 0.317977 0.319289 0.328681 0.332275 0.339145 0.343852 0.348398 0.366558 0.370592 0.378131 0.381715 0.394481 0.396766 0.403058 0.407023 0.426004 0.436660 0.445196 0.459521 0.475728 0.478563 0.484923 0.503010 0.515289 0.553115 0.585723 0.599431 0.605748 0.607256 0.634645 0.644609 0.667006 0.705118 0.709779 0.716224 0.734625 0.774650 0.784068 0.807694 0.826766 0.846479 0.871955 0.882747 0.902225 0.928888 0.941958 0.950229 0.963245 0.972620 0.994583 1.003049 1.018277 1.031091 1.040721 1.051089 1.064841 1.069650 1.077743 1.117661 1.135495 1.147544 1.185519 1.197048 1.216855 1.231440 1.252870 1.306347 1.325023 1.397082 1.434776 1.441697 1.559903 5.061462 5.092761 5.143596 7.383423 22.268647 22.480385 22.508890 22.548507 22.591612 22.606153 22.623829 22.632704 22.657645 22.680262 22.756245 31.450574 41.442861 41.452727 191.625863 121.098359 29.118753 29.118814 22.047327 15.953470 15.956796 15.954519 15.954688 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74104 1.22737 0.97785 1.00517 1.13760 0.59280 1.79645 1.79739 1.79683 0.20967 0.20909 0.20800 0.69012 0.70353 0.70894 0.47527 0.43734 0.29782 1.13286 0.85890 0.97932 1.01591 1.22874 1.21667 0.81912 0.49277 0.50310 0.28773 1.13287 0.85889 0.98022 1.01533 1.24199 0.97364 1.04671 0.50056 0.36082 0.42384 1.15963 0.83068 0.84301 0.87633 0.98617 1.03561 0.93856 0.38439 0.29121 0.17364 1.17436 0.81417 0.72769 0.53373 0.84636 0.89697 0.85773 0.06917 0.07570 0.02399 1.17435 0.81422 0.73336 0.64131 0.88839 0.81833 0.91820 0.12262 0.07588 0.18058 1.17426 0.81435 0.72472 0.69485 0.91874 0.91545 0.86901 0.23632 0.23031 0.13476 1.17426 0.81434 0.72475 0.69681 0.91497 0.88176 0.90523 0.22210 0.16233 0.20115 1.17446 0.81391 0.74840 0.59189 0.80146 0.84131 0.92352 0.05397 0.11254 0.01954 1.17439 0.81405 0.75478 0.54438 0.86421 0.85451 0.89447 0.04236 0.18473 0.12852 1.17439 0.81404 0.75597 0.53439 0.88296 0.82003 0.90993 0.09976 0.07928 0.15712 1.17446 0.81405 0.76273 0.38686 0.85924 0.82071 0.87943 -0.03989 0.03290 -0.13973 1.17440 0.81406 0.75342 0.55303 0.87694 0.83322 0.89765 0.16151 0.12661 0.17080 1.17440 0.81405 0.75310 0.55631 0.86652 0.84218 0.89938 0.10427 0.22074 0.14422 1.17419 0.81433 0.72355 0.73264 0.88543 0.91221 0.93707 0.16715 0.20484 0.24697 0.51375 0.25269 0.50951 0.23067 0.51265 0.28749 0.49262 0.20652 0.50961 0.28845 0.51045 0.26565 0.51166 0.26428 0.50972 0.28715 0.51037 0.26802 0.51074 0.26977 0.50715 0.20678 0.50720 0.20962 0.51434 0.24143 0.51437 0.24164 0.50573 0.25307 0.50919 0.25905 0.50929 0.25912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.987730 -0.535113 -0.534848 -0.519213 -0.019872 -0.367246 -0.712763 -0.697702 -0.081004 -0.256395 -0.227869 0.449246 -0.361638 -0.375179 -0.798388 0.233561 0.259824 0.199860 0.300862 0.201941 0.223898 0.224053 0.203123 0.221613 0.219483 0.286068 0.283182 0.244232 0.243995 0.241198 0.231765 0.231594 0.00000 9.89681516e-01 2.65019843e+00 8.17254528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5155 6.7361 2.0773 7.4845 -82.7341 -113.6568 -98.1440 -1.1211 0.0152 -4.7326 15.4442 -15.4785 0.0343 -1.1211 0.0152 -4.7326 61.5528 56.4816 13.1917 29.6734 37.4398 13.7116 24.1070 14.2441 -1.8312 -3.1775 -4286.4111 -1454.3543 -645.9937 64.7596 36.4309 11.9423 25.8125 -9.7501 -43.2996 -975.5181 -844.9620 -348.5098 -16.2322 -12.9343 3.3619 0 -1031.5530451 3.871E-9 9.686E-6 11.4824196,-11.5079025,0.0254829,-0.8335099,0.0113051,-3.5185504 C01 [X(C11H17N1O2S1)] 0.9896815 2.6501984 0.8172545 @ 0.000007048 0.000022102 -0.000041802 0.000006688 0.000001520 0.000039994 0.000008914 -0.000007180 0.000016144 -0.000009963 -0.000022429 0.000007450 0.000002296 -0.000010504 0.000010056 0.000003931 0.000023827 -0.000015244 0.000000709 -0.000001297 0.000005700 -0.000006189 -0.000001362 0.000004271 -0.000008731 -0.000011224 -0.000006634 0.000023996 0.000002760 0.000007284 -0.000003828 0.000008548 -0.000003164 0.000005168 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AuxInfo=1/0/N:7,8,15,13,14,10,11,6,5,12,9,4,2,3,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s5;s1;s9;s9;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000101310 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:7,8,15,13,14,10,11,6,5,12,9,4,2,3,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s5;s1;s9;s9;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24277.inp" -scrdir="/scratch/" chk=000101310-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 000101310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.107355 0.021324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.361992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.4635516818 192 440 192 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:7,8,15,13,14,10,11,6,5,12,9,4,2,3,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s5;s1;s9;s9;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625330 0.000000 1.624431 2.871789 0.000000 1.838654 2.748423 2.742439 0.000000 4.152343 4.382874 5.182182 2.485158 0.000000 2.826314 3.139765 4.102655 1.479449 1.551892 0.000000 4.828277 5.475079 5.540023 2.997389 1.546162 2.566932 0.000000 5.300885 5.231062 6.530926 3.835976 1.546461 2.526246 2.550686 0.000000 1.899446 2.833165 2.838485 3.039403 5.089597 3.576881 5.626541 5.986846 0.000000 2.847695 4.084480 3.101622 3.820001 5.969629 4.563927 6.191486 6.969576 1.404786 0.000000 2.848983 3.098564 4.091135 3.816752 5.379203 3.840869 6.129586 5.939230 1.404199 2.472237 0.000000 4.702817 5.399303 5.405094 5.577435 7.208846 5.756568 7.567727 7.782979 2.803382 2.468541 2.468461 0.000000 4.161426 5.212392 4.494713 5.049230 6.972450 5.561437 7.149830 7.800412 2.411802 1.412254 2.835169 1.421009 0.000000 4.162678 4.491405 5.219780 5.046425 6.479043 4.991306 7.095786 6.905074 2.411772 2.835289 1.412689 1.420542 2.444527 0.000000 6.220362 6.868964 6.874098 7.029184 8.511028 7.111606 8.800020 8.960364 4.320920 3.857233 3.858231 1.517695 2.553043 2.554071 0.000000 4.223013 4.273343 5.098553 2.675397 1.107168 2.150353 2.169259 2.177209 5.507207 6.436715 5.887086 7.876533 7.566624 7.109678 9.251569 0.000000 2.817856 2.529304 4.279499 2.087928 2.178039 1.105857 3.512342 2.741216 3.640556 4.854712 3.640700 5.859619 5.832284 4.879885 7.225717 2.457290 0.000000 3.270014 3.732661 4.592583 2.171727 2.192609 1.114583 2.847330 2.755746 3.399206 4.277514 3.472605 5.107532 5.046686 4.392125 6.352627 3.079867 1.800786 0.000000 2.367310 3.623433 2.815785 1.032481 2.897871 2.151220 2.858331 4.308428 3.227960 3.633048 4.196799 5.545895 4.832664 5.264349 6.942838 3.217462 2.999995 2.509113 0.000000 5.086020 5.855270 5.866977 3.360327 2.201044 2.814708 1.108139 2.848471 5.507721 5.950941 5.928469 7.087519 6.732286 6.711277 8.202822 3.099141 3.832883 2.643600 3.062030 0.000000 5.849131 6.392261 6.504850 4.013505 2.194154 3.526864 1.105138 2.765210 6.723423 7.291529 7.192852 8.645437 8.241772 8.154432 9.848531 2.547678 4.350915 3.835421 3.897662 1.785874 0.000000 4.501427 5.365470 4.906142 2.713558 2.208339 2.867450 1.105613 3.520854 5.444559 5.858555 6.184627 7.534282 6.920606 7.194744 8.819110 2.493475 3.851892 3.281640 2.328982 1.797955 1.779565 0.000000 5.600685 5.663626 6.890808 4.189897 2.201902 2.808605 2.818239 1.107340 5.940789 6.837456 5.774557 7.375781 7.495952 6.551064 8.428898 3.106074 3.145148 2.576220 4.526500 2.667055 3.112915 3.857782 0.000000 6.230323 6.161953 7.348368 4.663118 2.193700 3.496898 2.795408 1.105124 7.027622 7.966745 7.035617 8.849463 8.823236 8.001201 10.012641 2.527461 3.746228 3.785071 5.055007 3.208512 2.552661 3.789606 1.785910 0.000000 5.299348 4.895377 6.651666 4.120106 2.206494 2.764330 3.521647 1.105840 6.010425 7.147340 5.788509 7.828668 7.971708 6.793792 9.015213 2.531415 2.516175 3.084736 4.796639 3.862518 3.789156 4.382577 1.791170 1.787225 0.000000 2.950292 4.401767 2.633442 3.830750 6.129445 4.856059 6.180603 7.303580 2.174791 1.095192 3.454903 3.468936 2.196273 3.929608 4.747727 6.496714 5.264216 4.724816 3.456999 6.023878 7.250129 5.662406 7.262159 8.228726 7.571091 0.000000 2.952887 2.633982 4.409241 3.825372 5.079506 3.592662 6.071412 5.475291 2.174190 3.454851 1.094928 3.468420 3.929211 2.196260 4.748666 5.505624 3.097767 3.371299 4.439269 5.984883 7.075024 6.242108 5.402790 6.570729 5.142436 4.343039 0.000000 5.018045 6.184138 5.081810 5.838854 7.789171 6.448850 7.800210 8.672368 3.407552 2.170394 3.931195 2.180518 1.096150 3.438627 2.756026 8.391600 6.813160 5.922327 5.473941 7.332169 8.871490 7.489277 8.337690 9.660090 8.922621 2.525743 5.024978 0.000000 5.019834 5.080122 6.192490 5.834075 6.990131 5.557428 7.711104 7.196657 3.407471 3.931317 2.170879 2.180005 3.438647 1.096125 2.757769 7.647730 5.317654 4.907407 6.140500 7.296853 8.725919 7.934466 6.775587 8.289557 6.977418 5.025402 2.525927 4.345507 0.000000 6.682622 7.402055 7.400804 7.225092 8.471104 7.179974 8.640356 8.826589 4.815974 4.347316 4.353902 2.173503 3.079092 3.087117 1.107312 9.307352 7.398290 6.301210 7.062252 7.928016 9.642502 8.730261 8.181569 9.836938 8.966383 5.202167 5.211310 3.189172 3.202539 0.000000 6.710025 7.472502 7.128907 7.616147 9.274922 7.868768 9.476525 9.838965 4.841596 4.109263 4.614419 2.180191 2.716825 3.426078 1.103760 9.978650 8.030743 7.163184 7.443846 8.891357 10.537108 9.389912 9.340499 10.883047 9.934879 4.827934 5.571861 2.509208 3.747377 1.780245 0.000000 6.711918 7.124603 7.483803 7.612810 9.004900 7.580585 9.440868 9.331316 4.842741 4.616756 4.109062 2.180381 3.428498 2.715433 1.103657 9.726432 7.549863 6.835601 7.652070 8.872571 10.480940 9.534314 8.798778 10.402069 9.268236 5.575348 4.826721 3.750429 2.505893 1.780512 1.787293 0.000000 C11H17NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:7,8,15,13,14,10,11,6,5,12,9,4,2,3,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.1,14.1/rA:32SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4s5;s5;s5;s1;s9;s9;;s10s12;s11s12;s12;s5;s6;s6;s4;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7496125 0.2763969 0.2406517 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40835 LenC2= 7374 LenP2D= 23412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.56D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1030.89070370905 -1030.49080773843 0.399895970619 -1031.03693658228 -0.546128843845 -1031.14946918234 -0.112532600062 -1031.51090730088 -0.361438118537 -1031.50591378129 0.004993519590 -1031.50518265870 0.000731122590 -1031.55248706398 -0.047304405280 -1031.55276093008 -0.000273866099 -1031.55284386069 -0.000082930614 -1031.55285206222 -0.000008201529 -1031.55305344968 -0.000201387456 -1031.55305339247 0.000000057208 -1031.55305374400 -0.000000351532 -1031.55305387218 -0.000000128181 -1031.55305397297 -0.000000100788 -1031.55305398355 -0.000000010584 -1031.55305398410 -0.000000000548 -1031.55305398422 -0.000000000115 -1031.55305398423 -0.000000000011 -1031.55305398 20 1.027294731916e+03 -4.651303375345e+03 1.476992037763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256555. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 3.12D+02 7.72D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 1.48D+02 2.50D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 3.73D-01 1.01D-01. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 1.04D-04 1.07D-03. 59 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 9.02D-09 1.29D-05. 6 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 8.25D-13 8.79D-08. 3 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 3.27D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.194 -16.145 143.031 -9.861 -13.433 139.076 312.438 -35.447 274.335 -32.949 -51.899 319.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1672.200S 2017-07-28T02:29:53.000+02:00 -88.30088 -18.76156 -18.76093 -14.02924 -9.95939 -9.94453 -9.93846 -9.93815 -9.93680 -9.93154 -9.93142 -9.91259 -9.91146 -9.88980 -9.88953 -7.89160 -5.91142 -5.90974 -5.90890 -0.97475 -0.87998 -0.83357 -0.81062 -0.73563 -0.72543 -0.70485 -0.66330 -0.62794 -0.62172 -0.59427 -0.57815 -0.54370 -0.51359 -0.49922 -0.46020 -0.44819 -0.44298 -0.42842 -0.41029 -0.40875 -0.40359 -0.39391 -0.39019 -0.38605 -0.37051 -0.36014 -0.34758 -0.34357 -0.34043 -0.33669 -0.32618 -0.30642 -0.29818 -0.29123 -0.25875 -0.25486 -0.25062 -0.23780 -0.23702 -0.23446 -0.21688 -0.08159 -0.07554 -0.06605 -0.01541 0.00150 0.01903 0.05650 0.07331 0.07911 0.08081 0.09545 0.10775 0.11203 0.11548 0.12170 0.13408 0.13622 0.14088 0.14387 0.14940 0.15461 0.16378 0.16506 0.17101 0.18200 0.18482 0.18972 0.19864 0.21070 0.22676 0.22865 0.23332 0.24612 0.25893 0.26776 0.27245 0.28061 0.28895 0.30606 0.31053 0.31798 0.31929 0.32868 0.33227 0.33915 0.34385 0.34840 0.36656 0.37059 0.37813 0.38171 0.39448 0.39677 0.40306 0.40702 0.42600 0.43666 0.44519 0.45952 0.47573 0.47856 0.48492 0.50301 0.51529 0.55311 0.58572 0.59943 0.60575 0.60725 0.63464 0.64462 0.66700 0.70512 0.70977 0.71622 0.73462 0.77465 0.78407 0.80769 0.82676 0.84648 0.87196 0.88275 0.90222 0.92888 0.94196 0.95023 0.96324 0.97262 0.99458 1.00305 1.01828 1.03109 1.04072 1.05109 1.06484 1.06965 1.07774 1.11766 1.13550 1.14755 1.18552 1.19705 1.21685 1.23144 1.25287 1.30635 1.32502 1.39708 1.43478 1.44170 1.55990 5.06146 5.09276 5.14359 7.38342 22.26865 22.48039 22.50889 22.54851 22.59161 22.60615 22.62383 22.63270 22.65764 22.68026 22.75624 31.45057 41.44286 41.45273 191.62586 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.987701 -0.535107 -0.534843 -0.519218 -0.019879 -0.367229 -0.712757 -0.697705 -0.081015 -0.256375 -0.227863 0.449249 -0.361644 -0.375181 -0.798384 0.233561 0.259821 0.199858 0.300865 0.201940 0.223897 0.224055 0.203124 0.221614 0.219485 0.286063 0.283184 0.244233 0.243996 0.241197 0.231765 0.231594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N C C C C C C C C C C C 0.987701 -0.535107 -0.534843 -0.218353 0.213681 0.092450 -0.062866 -0.053482 -0.081015 0.029688 0.055322 0.449249 -0.117412 -0.131185 -0.093829 0.00000 9.89642046e-01 -2.64829540e+00 -8.23399025e-01 2.01194005e+02 -1.61445269e+01 1.43030910e+02 -9.86129647e+00 -1.34330192e+01 1.39076358e+02 -29.8580 -4.7929 0.0012 0.0017 0.0018 5.8638 10.2250 24.3564 38.5703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.4520 24.0661 38.4872 44.8088 75.7633 90.9541 132.6289 141.0793 148.4207 204.5911 213.3921 225.7921 251.0334 253.6754 283.6452 301.8001 341.8921 365.3244 381.3689 402.0295 406.8538 427.4057 442.5679 486.3432 508.1428 580.1918 621.7179 704.6776 717.9545 776.1663 812.3928 819.9379 827.3646 850.6648 900.5127 918.5483 941.7827 954.6837 962.3344 975.2820 982.0403 990.5786 994.3648 1044.8208 1049.1884 1049.6335 1117.3685 1134.5488 1137.8711 1178.0955 1183.5540 1217.5898 1233.3370 1290.1343 1294.7894 1328.3998 1344.6747 1365.6923 1378.6185 1379.3088 1389.8891 1395.1452 1400.0403 1463.3859 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