Gaussian 09 GINC-KIMIK2034 CBGUSER 000074367 EM64L-G09RevD.01 6-Jun-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 198.17749999999995 0 1 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25776.inp" -scrdir="/scratch/" chk=000074367.chk nprocshared=4 mem=7GB #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 000074367 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 32 16 16 14 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 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 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 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 4 7 5 6 8 15 16 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.4513 1.4513 1.7244 1.771 1.485 1.4851 1.5149 1.0951 1.0955 1.5148 1.094 1.0944 1.3825 1.3826 1.0933 1.0953 1.095 1.0935 1.0951 1.0946 1.3949 1.0855 1.3949 1.0854 1.395 1.0861 1.3948 1.0862 1.086 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 2 2 2 3 3 4 1 1 5 4 4 4 8 8 15 4 4 4 9 9 17 1 1 10 5 5 5 19 19 20 6 6 6 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 7 4 7 7 5 6 6 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 119.4536 109.4404 107.2665 109.4609 107.25 102.6079 117.834 117.7985 111.9625 111.487 109.4703 110.1857 107.651 110.1382 107.8017 111.4863 112.1595 109.9104 109.2462 109.1145 104.6736 119.1089 119.1072 121.7839 112.8545 110.8926 109.987 107.7167 107.2249 107.9729 111.9514 110.7046 110.3565 107.6249 107.9428 108.1191 119.1082 122.0356 118.8559 119.1102 122.0731 118.8167 119.9984 120.0128 119.9888 120.0021 120.012 119.9859 119.9972 119.9968 120.006 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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 11 11 1 1 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 5 6 5 6 10 11 10 11 10 11 8 15 16 8 15 16 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 -173.6659 -34.5117 53.6655 -167.1803 -59.9949 79.1593 -154.7501 25.2535 -25.279 154.7246 89.9937 -90.0027 -151.604 -32.6047 85.7847 66.9914 -174.0093 -55.6199 88.3921 -148.7325 -32.7297 -130.1883 -7.313 108.6898 -67.1724 53.7824 173.1417 172.7502 -66.295 53.0643 55.466 176.4208 -64.2198 -60.1234 59.9642 179.6239 175.3502 -64.5623 55.0975 61.4614 -178.451 -58.7913 179.9959 -0.22 -0.0078 179.7763 179.9984 -0.032 0.002 179.9717 0.0023 179.9439 -179.7887 0.1529 0.0092 -179.9913 -179.9615 0.038 0.0088 179.9804 -179.9329 0.0387 -0.0146 -179.9862 179.9859 0.0143 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-06 156 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6611 LenP2D= 21757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.18D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00298 0.00309 0.00483 0.00595 0.00753 0.01238 0.01752 0.02152 0.02161 0.02167 0.02184 0.02197 0.02257 0.02407 0.02580 0.04816 0.04940 0.05205 0.05553 0.05670 0.05737 0.05837 0.05934 0.07876 0.08567 0.09270 0.09717 0.10120 0.12634 0.13252 0.13802 0.15061 0.15446 0.15618 0.15641 0.15968 0.16001 0.16003 0.16198 0.16274 0.16353 0.16583 0.16985 0.17965 0.18556 0.20192 0.20388 0.22033 0.22146 0.22632 0.24482 0.25030 0.26826 0.29347 0.31288 0.32768 0.33074 0.34203 0.34206 0.34265 0.34288 0.34352 0.34634 0.34778 0.35122 0.35264 0.35283 0.35352 0.35520 0.35982 0.36330 0.38421 0.42122 0.42262 0.43122 0.45579 0.46289 0.48042 0.48345 0.72001 RFO step: Lambda=-1.38529320D-09. 1 2 0.00113526 0.00000056 0.00000036 0.00000003 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 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 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 3.07026 3.07935 3.63073 3.60041 2.82802 2.83151 2.91365 2.08824 2.10504 2.90557 2.09246 2.10668 2.65606 2.65540 2.08841 2.08357 2.08945 2.08259 2.08499 2.09031 2.67284 2.06921 2.67352 2.06947 2.67517 2.06932 2.67442 2.06926 2.06997 2.13216 1.86930 1.85903 1.83674 1.86495 1.89218 1.91186 1.94576 2.00300 1.90707 1.87219 1.95492 1.90360 1.93054 1.89399 1.97106 1.83022 1.95465 1.90919 1.94150 1.84926 2.05983 2.06265 2.16037 1.95508 1.92025 1.91472 1.88895 1.88397 1.89968 1.94453 1.92040 1.91814 1.87899 1.90348 1.89730 2.05386 2.10351 2.12509 2.05423 2.09946 2.12891 2.09703 2.08848 2.09761 2.09666 2.08854 2.09794 2.10409 2.08938 2.08962 2.96360 -1.08341 0.67055 2.90672 -1.31985 0.91633 -2.75184 0.36278 -0.44686 2.66776 1.52488 -1.64368 -2.60968 -0.54837 1.52809 1.46954 -2.75233 -0.67588 1.38446 -2.82130 -0.82375 -2.71237 -0.63494 1.36261 -1.08651 1.01540 3.10479 -3.12806 -1.02615 1.06325 1.07336 -3.10791 -1.01851 -1.09733 0.98531 3.07400 -3.12839 -1.04576 1.04293 1.11786 -3.08268 -0.99399 3.12688 0.02540 0.01389 -3.08759 -3.12734 -0.02189 -0.01440 3.09106 -0.00169 -3.13159 3.09927 -0.03064 0.00270 3.13520 -3.10211 0.03040 -0.00928 -3.13661 3.12057 -0.00676 0.00875 3.13608 -3.12370 0.00363 -0.00001 0.00002 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00027 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 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 0.00006 -0.00004 -0.00001 0.00000 0.00003 -0.00004 0.00008 0.00004 0.00014 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00008 0.00008 -0.00001 0.00007 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00000 0.00003 0.00006 0.00000 -0.00001 0.00001 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 0.00078 0.00106 0.00074 0.00102 0.00073 0.00100 -0.00024 -0.00021 -0.00016 -0.00013 -0.00017 -0.00014 -0.00006 -0.00008 -0.00008 -0.00029 -0.00031 -0.00030 0.00076 0.00084 0.00087 0.00101 0.00110 0.00113 0.00011 0.00009 0.00012 0.00012 0.00011 0.00013 0.00013 0.00011 0.00013 0.00004 0.00006 0.00007 -0.00005 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 0.00005 0.00006 0.00003 0.00003 -0.00005 -0.00009 -0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 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 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00010 0.00012 0.00014 0.00008 0.00010 0.00012 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00005 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00009 0.00002 0.00005 -0.00001 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00025 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 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 0.00006 -0.00008 -0.00001 0.00000 0.00005 -0.00003 0.00008 0.00003 0.00013 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00008 0.00010 -0.00001 0.00008 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00001 0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00079 0.00105 0.00077 0.00102 0.00073 0.00098 -0.00029 -0.00023 -0.00018 -0.00013 -0.00018 -0.00012 -0.00009 -0.00012 -0.00010 -0.00030 -0.00033 -0.00031 0.00085 0.00096 0.00101 0.00109 0.00120 0.00125 0.00012 0.00010 0.00012 0.00014 0.00012 0.00014 0.00013 0.00011 0.00013 -0.00002 -0.00001 0.00002 -0.00014 -0.00012 -0.00010 -0.00015 -0.00014 -0.00012 0.00008 0.00010 0.00002 0.00004 -0.00009 -0.00013 -0.00003 -0.00007 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00006 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 3.07025 3.07934 3.63047 3.60041 2.82801 2.83152 2.91365 2.08825 2.10503 2.90557 2.09246 2.10666 2.65605 2.65541 2.08841 2.08357 2.08945 2.08258 2.08499 2.09031 2.67284 2.06921 2.67351 2.06947 2.67517 2.06932 2.67442 2.06926 2.06997 2.13222 1.86923 1.85902 1.83673 1.86500 1.89215 1.91194 1.94579 2.00313 1.90708 1.87219 1.95492 1.90358 1.93054 1.89400 1.97097 1.83032 1.95463 1.90926 1.94144 1.84927 2.05985 2.06264 2.16036 1.95506 1.92025 1.91473 1.88895 1.88397 1.89969 1.94444 1.92040 1.91817 1.87904 1.90348 1.89730 2.05387 2.10352 2.12508 2.05423 2.09945 2.12891 2.09704 2.08847 2.09762 2.09667 2.08854 2.09794 2.10409 2.08939 2.08962 2.96440 -1.08236 0.67131 2.90774 -1.31912 0.91731 -2.75213 0.36254 -0.44704 2.66763 1.52470 -1.64381 -2.60977 -0.54848 1.52798 1.46924 -2.75266 -0.67619 1.38531 -2.82034 -0.82274 -2.71128 -0.63374 1.36386 -1.08639 1.01550 3.10492 -3.12792 -1.02603 1.06339 1.07349 -3.10780 -1.01838 -1.09735 0.98530 3.07402 -3.12853 -1.04588 1.04283 1.11771 -3.08282 -0.99411 3.12696 0.02550 0.01391 -3.08755 -3.12743 -0.02202 -0.01442 3.09099 -0.00169 -3.13158 3.09924 -0.03065 0.00272 3.13519 -3.10204 0.03043 -0.00928 -3.13661 3.12055 -0.00678 0.00875 3.13608 -3.12367 0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.005487 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.160572e-09 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 3 4 7 5 6 8 15 16 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.6247 1.6295 1.9213 1.9053 1.4965 1.4984 1.5418 1.105 1.1139 1.5376 1.1073 1.1148 1.4055 1.4052 1.1051 1.1026 1.1057 1.1021 1.1033 1.1061 1.4144 1.095 1.4148 1.0951 1.4156 1.095 1.4152 1.095 1.0954 -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 2 2 2 3 3 4 1 1 5 4 4 4 8 8 15 4 4 4 9 9 17 1 1 10 5 5 5 19 19 20 6 6 6 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 7 4 7 7 5 6 6 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 122.1637 107.1033 106.5144 105.2373 106.8537 108.4142 109.5413 111.4837 114.7636 109.267 107.2688 112.0086 109.0685 110.6117 108.5175 112.9332 104.864 111.993 109.3885 111.2399 105.9551 118.0194 118.1811 123.7801 112.0178 110.0224 109.7053 108.229 107.9434 108.8437 111.4136 110.0306 109.9011 107.6582 109.0613 108.7075 117.6776 120.5223 121.7587 117.6987 120.29 121.9776 120.1512 119.6612 120.1843 120.13 119.6648 120.2031 120.5557 119.7128 119.7264 -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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 11 11 1 1 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 5 6 5 6 10 11 10 11 10 11 8 15 16 8 15 16 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 169.802 -62.0746 38.4196 166.543 -75.6218 52.5016 -157.6691 20.7856 -25.6033 152.8514 87.3692 -94.1761 -149.5236 -31.419 87.5529 84.1984 -157.6969 -38.725 79.3235 -161.6486 -47.1977 -155.4072 -36.3794 78.0716 -62.2527 58.1779 177.8915 -179.2245 -58.7939 60.9197 61.4991 -178.0702 -58.3566 -62.8724 56.454 176.1271 -179.2438 -59.9174 59.7557 64.0489 -176.6247 -56.9516 179.1569 1.4552 0.7957 -176.906 -179.1835 -1.2541 -0.8248 177.1046 -0.0966 -179.4269 177.5749 -1.7554 0.1547 179.6338 -177.7376 1.7415 -0.5316 -179.7143 178.7953 -0.3875 0.5016 179.6842 -178.9747 -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 0 198.17749999999995 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451288 0.000000 1.451322 2.506785 0.000000 1.724427 2.597263 2.597615 0.000000 2.751414 3.947742 3.144092 1.485019 0.000000 2.750976 3.007678 3.939210 1.485107 2.461803 0.000000 1.770978 2.601607 2.601360 2.728227 3.210294 3.423282 0.000000 4.023476 5.047237 4.298790 2.479536 1.514862 3.016947 4.704388 0.000000 3.504596 3.262375 4.577278 2.479539 3.622810 1.514790 4.588939 3.787665 0.000000 2.725792 3.830084 2.934582 3.498952 3.420443 4.417487 1.382532 4.910931 5.697253 0.000000 2.725818 2.934834 3.829850 3.499062 4.146723 3.644299 1.382592 5.555528 4.746398 2.415899 0.000000 4.024004 4.963246 4.309877 4.696351 4.488540 5.392253 2.394451 5.923778 6.757503 1.394896 2.789667 0.000000 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0.000000 4.125742 5.036085 4.208013 2.699100 2.162820 3.352073 5.161647 1.095264 3.732287 5.450435 6.090168 6.601363 7.138622 7.362448 2.506788 3.068598 3.248360 4.379849 1.767405 0.000000 4.822436 5.975978 4.912872 3.422258 2.151235 4.026614 5.300394 1.095006 4.871934 5.239564 6.214096 6.128378 6.979828 6.941982 2.406477 2.516438 3.575139 4.867179 1.761641 1.771661 0.000000 3.243312 2.613518 4.278730 2.762365 4.136058 2.174567 4.507278 4.513210 1.093501 5.715513 4.648587 6.831961 5.968003 6.939067 4.812578 4.676721 3.066109 2.510593 4.372348 4.330392 5.605990 0.000000 3.972019 3.927877 4.776684 2.743088 3.638242 2.160311 5.237305 3.409362 1.095143 6.205999 5.603498 7.347457 6.846070 7.626448 4.429997 4.287261 2.515263 3.057088 3.089781 3.107438 4.471275 1.766429 0.000000 4.434708 4.047766 5.605609 3.427834 4.459789 2.155494 5.304972 4.522304 1.094553 6.458171 5.217241 7.394378 6.339332 7.342784 5.398817 4.747793 2.448906 2.470388 3.964624 4.562131 5.562826 1.769531 1.772839 0.000000 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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 H 1S|2S|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 0.74090 1.22757 0.97505 1.00633 1.14710 0.41229 1.79921 1.80016 1.79968 0.20854 0.20737 0.20819 0.74346 0.75375 0.74326 0.46761 0.24826 0.37118 1.13253 0.85906 0.95672 1.02581 1.23977 0.94287 1.22922 0.45405 0.25789 0.45813 1.13254 0.85904 0.95831 1.02020 1.24261 1.16284 1.00277 0.45524 0.41477 0.29744 1.15940 0.83082 0.81536 0.83490 1.11283 0.91871 0.99034 0.38732 0.11246 0.20989 1.17430 0.81426 0.73586 0.60445 0.92341 0.76346 0.95893 0.11586 0.04203 0.19660 1.17429 0.81424 0.73544 0.61390 0.92643 0.90723 0.81516 0.13477 0.11339 0.09384 1.17425 0.81386 0.74857 0.51427 0.85333 0.93397 0.88134 0.02458 0.03484 0.11558 1.17420 0.81431 0.72706 0.67390 0.88082 0.91713 0.93250 0.13595 0.19106 0.22089 1.17421 0.81432 0.72837 0.66834 0.88584 0.91066 0.93438 0.15279 0.17831 0.21466 1.17434 0.81402 0.75538 0.51289 0.89536 0.89946 0.84492 0.02121 0.12118 0.20141 1.17434 0.81401 0.75501 0.51889 0.89971 0.91556 0.82347 0.04902 0.19149 0.11233 1.17438 0.81411 0.75685 0.51642 0.89154 0.90798 0.82569 0.06021 0.15684 0.12327 1.17438 0.81410 0.75689 0.51734 0.88856 0.89939 0.83749 0.03802 0.09229 0.20401 1.17440 0.81412 0.75935 0.51763 0.90954 0.88449 0.82610 0.16739 0.02630 0.14954 0.51697 0.23940 0.52039 0.25984 0.51851 0.25138 0.52163 0.24415 0.51705 0.27072 0.51054 0.24571 0.51254 0.26708 0.51049 0.22669 0.51295 0.26236 0.51449 0.28416 0.51404 0.20486 0.51404 0.20402 0.51891 0.23643 0.51890 0.23660 0.51913 0.23753 2.0125 2.8324 -5.4017 6.4227 -82.4828 -90.6672 -99.8656 -1.3874 2.7371 5.6639 8.5224 0.3380 -8.8604 -1.3874 2.7371 5.6639 68.6894 26.7296 -37.2338 22.1667 13.8655 -25.1024 20.2601 -2.0834 -11.6152 5.1579 -2411.0586 -921.1361 -763.6929 31.6201 -74.9389 -15.8002 38.4800 10.0646 3.0513 -545.8377 -524.7445 -270.4448 19.6586 1.8537 -7.2738 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 0 198.17749999999995 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624710 0.000000 1.629521 2.848466 0.000000 1.921298 2.857820 2.827079 0.000000 2.802580 4.137565 3.018222 1.496526 0.000000 2.836400 3.319247 4.132802 1.498372 2.522547 0.000000 1.905254 2.833636 2.843517 3.103870 3.624008 3.402905 0.000000 4.117141 5.223532 4.215967 2.477822 1.541838 3.240606 5.137032 0.000000 3.479915 3.207708 4.913302 2.530738 3.843606 1.537562 4.262351 4.318400 0.000000 2.849819 4.087352 3.116231 3.836574 3.812535 4.299167 1.405525 5.339788 5.418347 0.000000 2.851875 3.088377 4.080867 3.907883 4.692624 3.713209 1.405175 6.124772 4.223303 2.479163 0.000000 4.166280 5.215672 4.503592 5.073549 5.010684 5.265927 2.413061 6.497370 6.359938 1.414406 2.845105 0.000000 4.168120 4.483248 5.212663 5.127417 5.703580 4.803606 2.413337 7.151275 5.387385 2.845573 1.414764 2.458452 0.000000 4.683542 5.372894 5.380809 5.608019 5.831799 5.473320 2.778396 7.308076 6.342065 2.452756 2.452462 1.415640 1.415243 0.000000 2.686642 4.164140 2.293856 2.107739 1.105049 3.410961 3.603627 2.170636 4.632236 3.584261 4.867626 4.874585 5.875382 5.874087 0.000000 3.274385 4.679235 3.615452 2.174829 1.113939 2.680491 3.484048 2.197127 4.187441 3.436140 4.483750 4.419335 5.268585 5.235979 1.801079 0.000000 3.762219 4.382981 4.848909 2.079038 2.540634 1.107280 4.268771 2.810265 2.172679 4.946656 4.639545 5.844379 5.588960 6.120022 3.606625 2.558462 0.000000 2.935172 3.500143 4.317521 2.176929 2.966460 1.114807 2.819697 3.963557 2.202005 3.679989 2.922710 4.434598 3.834979 4.493732 3.763466 2.746590 1.774119 0.000000 4.635234 5.565919 5.044976 2.774887 2.208210 3.010435 5.535172 1.105137 3.971779 5.859704 6.328630 6.917193 7.315373 7.570525 3.106383 2.575226 2.261260 3.782061 0.000000 4.208986 5.121497 4.164974 2.710885 2.181067 3.668147 5.564184 1.102577 4.445812 5.892249 6.562406 7.157362 7.714051 7.968438 2.498574 3.108410 3.405330 4.550627 1.788669 0.000000 4.899732 6.152960 4.742300 3.437892 2.179326 4.203495 5.750609 1.105689 5.379638 5.699425 6.830886 6.777724 7.745757 7.717449 2.509231 2.520551 3.691806 4.784929 1.787954 1.796034 0.000000 3.127299 2.405506 4.641285 2.834638 4.296427 2.194523 3.927568 4.995357 1.102057 5.232260 3.739119 6.173880 4.983515 6.066568 4.889328 4.692042 3.100198 2.587009 4.835189 5.026376 6.060707 0.000000 3.933405 3.620764 5.156433 2.764863 3.996362 2.177973 5.063725 4.121845 1.103329 6.171639 5.188876 7.227785 6.416464 7.328524 4.760306 4.550511 2.508471 3.111914 3.739683 4.020600 5.214790 1.780321 0.000000 4.430720 4.115528 5.923451 3.477024 4.649592 2.178422 4.893461 5.046607 1.106144 6.029289 4.608453 6.794255 5.583323 6.596749 5.532690 4.804906 2.506871 2.521039 4.509194 5.285146 6.057474 1.798418 1.795486 0.000000 2.950801 4.407666 2.664172 3.813492 3.461735 4.589623 2.176634 4.921750 5.808971 1.094979 3.460863 2.197695 3.939635 3.455758 2.969847 3.183775 5.129166 4.181341 5.606496 5.431708 5.136344 5.702246 6.412973 6.531707 0.000000 2.950149 2.614983 4.386765 3.933182 5.006152 3.576807 2.173960 6.319863 3.674481 3.459442 1.095118 3.939295 2.200422 3.457051 5.272089 4.964072 4.593312 2.947372 6.433364 6.638623 7.153601 2.999510 4.636906 4.015345 4.345633 0.000000 5.025154 6.190642 5.100284 5.846167 5.542943 6.125266 3.410445 6.964170 7.319003 2.175449 3.940049 1.095035 3.449753 2.182187 5.309869 4.872870 6.593730 5.324914 7.439449 7.670538 7.081581 7.196282 8.149685 7.757877 2.532888 5.034063 0.000000 5.027568 5.073983 6.181691 5.927606 6.622158 5.408946 3.410598 8.017435 5.772253 3.940519 2.175787 3.449938 1.095006 2.182008 6.872649 6.188283 6.187174 4.422376 8.084002 8.571720 8.661290 5.315678 6.840682 5.798441 5.034420 2.536932 4.353295 0.000000 5.778887 6.428275 6.435603 6.656419 6.819153 6.439483 3.873774 8.266106 7.292483 3.442612 3.442548 2.177404 2.177194 1.095383 6.873281 6.140215 7.022062 5.411445 8.491462 8.977085 8.618184 7.034708 8.308880 7.450006 4.361701 4.363896 2.509147 2.509268 0.000000 0.8513413 0.4195116 0.3909224 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6550 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.09D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -991.640241004408 -991.610952741033 0.029288263376 -992.032946781399 -0.421994040366 -992.105570057523 -0.072623276124 -992.216682656718 -0.111112599196 -992.220498633712 -0.003815976994 -992.221050072458 -0.000551438746 -992.221324447269 -0.000274374811 -992.221331370364 -0.000006923095 -992.221332912575 -0.000001542212 -992.221286213146 0.000046699429 -992.221286579464 -0.000000366318 -992.221286461254 0.000000118210 -992.221286626054 -0.000000164800 -992.221286628828 -0.000000002774 -992.221286629393 -0.000000000565 -992.221286629505 -0.000000000112 -992.221286629523 -0.000000000018 -992.221286630 18 9.900695939985e+02 -4.518189218839e+03 1.441792613170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91779116e-01 1.11435613e+00 -2.12520973e+00 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 16 8 8 7 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 0.025959879 0.059205359 -0.101893597 -0.030981620 -0.174587772 -0.004211790 -0.010777918 0.094209688 0.147606671 -0.034610332 0.026685208 -0.035160097 0.002418107 -0.002266831 0.011994372 0.003869874 -0.015808284 0.008760677 0.020433353 0.003362534 -0.008172497 -0.008708682 0.003518799 0.000506525 -0.008765722 -0.004861592 -0.000117390 0.004047248 0.018591927 0.006369646 0.001342096 -0.015976392 -0.012766388 0.005661148 0.009040688 0.001546270 0.004821765 -0.006324971 -0.007560004 0.011024983 0.002071970 -0.005273271 0.003422444 0.000209416 0.006896333 0.008302301 0.002684486 -0.007296601 0.000109083 0.010861477 0.001159262 0.009261668 -0.006901574 -0.003728304 -0.002325475 -0.002843364 -0.006263386 -0.002949052 -0.001276320 0.004414552 0.001165280 0.007012315 -0.000870288 0.003095622 -0.002929715 0.004381758 -0.004700851 0.003610516 0.001470513 -0.002401798 -0.004330830 -0.006981434 -0.004576913 0.001013788 0.006522198 -0.004749196 -0.005733428 0.003087146 0.002730822 0.005112853 0.001787436 0.002009107 -0.004367922 -0.003662611 0.005872777 0.001017970 -0.002545698 0.174587772 0.030947001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.291367017436 -992.291387809275 -0.000020791840 -992.291386827338 0.000000981937 -992.291517720024 -0.000130892686 -992.291516407378 0.000001312646 -992.291518126256 -0.000001718878 -992.291518131012 -0.000000004756 -992.291518203104 -0.000000072092 -992.291518212831 -0.000000009727 -992.291518212935 -0.000000000104 -992.291518213019 -0.000000000084 -992.291518213011 0.000000000008 -992.291518213 12 9.882414241083e+02 -4.428078551295e+03 1.398314079401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.291730 -18.763306 -18.762383 -14.037384 -9.963650 -9.941966 -9.941461 -9.941405 -9.938102 -9.937941 -9.937247 -9.936254 -9.896001 -9.883267 -7.883038 -5.903098 -5.900736 -5.900397 -0.970420 -0.878992 -0.842149 -0.811271 -0.719418 -0.708538 -0.701506 -0.665636 -0.624453 -0.579073 -0.572445 -0.561146 -0.529245 -0.493589 -0.466399 -0.441251 -0.436872 -0.430428 -0.418602 -0.408848 -0.407397 -0.393758 -0.388236 -0.363725 -0.358021 -0.347604 -0.342998 -0.336597 -0.334751 -0.326978 -0.313168 -0.309195 -0.265175 -0.258263 -0.252699 -0.239708 -0.238208 -0.233077 -0.207198 -0.094027 -0.079955 -0.069039 -0.018579 -0.003916 0.012736 0.070193 0.078741 0.085781 0.093862 0.095208 0.101821 0.111094 0.114667 0.121876 0.131278 0.142751 0.149243 0.162343 0.164022 0.170838 0.177806 0.182021 0.187660 0.189698 0.200389 0.209171 0.210448 0.233004 0.239040 0.254529 0.267691 0.274782 0.282250 0.285582 0.297941 0.305701 0.311331 0.324359 0.333900 0.339555 0.342392 0.345445 0.358044 0.371672 0.378415 0.385461 0.387635 0.394572 0.403916 0.423357 0.432939 0.442618 0.451290 0.471459 0.488935 0.524188 0.533817 0.566781 0.575953 0.585838 0.591626 0.600271 0.637755 0.640043 0.649172 0.669750 0.693322 0.710542 0.732513 0.779351 0.789084 0.810084 0.847279 0.867460 0.887429 0.901429 0.910655 0.916634 0.937612 0.946321 0.963115 0.976261 0.992728 1.013769 1.036541 1.064673 1.083192 1.092329 1.107679 1.118888 1.143420 1.151697 1.170424 1.185852 1.232304 1.263606 1.301972 1.339929 1.391746 1.464787 1.481586 1.558515 5.080818 5.114224 5.161699 7.405693 22.259225 22.494844 22.508607 22.525628 22.539373 22.607822 22.627807 22.639098 22.649395 22.744574 31.469494 41.443992 41.453035 191.647538 121.098106 29.118789 29.118610 22.048733 15.953702 15.954710 15.958655 15.954836 15.956052 15.955895 15.956262 15.958490 15.957091 15.956665 18.406942 17.468346 17.475307 17.477300 2.569236 2.842761 1.858801 1.526532 1.789336 1.623706 1.427104 1.775510 2.156977 1.481368 1.420533 1.654197 1.477120 1.306899 1.457496 1.578673 1.571667 1.322230 1.371998 1.090134 1.197971 1.395546 2.317769 1.145448 1.075976 1.449368 1.201560 1.317314 1.392638 1.152566 1.123765 1.221389 1.272148 1.170503 2.098992 2.212326 2.275331 2.246638 1.776694 2.734042 2.187520 1.403810 2.731222 2.826658 2.726806 1.697294 1.087875 1.304127 1.375556 1.463263 1.358640 1.195735 1.087870 1.229323 1.325709 1.286164 1.097995 1.201212 1.272942 1.120695 1.216580 0.948713 1.190810 1.196212 1.027405 1.096189 1.267376 1.269799 1.366872 1.268085 1.250267 1.414205 1.418535 1.398174 1.601416 1.667074 1.515284 1.663917 1.894121 1.758011 2.129692 1.673192 1.594646 1.707178 1.650177 1.996132 1.912225 2.281402 1.858741 2.316145 2.518635 1.799525 1.833478 2.512830 1.989223 1.879956 2.206242 2.272136 2.564726 2.224418 2.425840 3.037651 2.221378 2.069056 2.148736 2.331978 2.885612 2.643359 2.417109 2.850605 2.567481 2.621458 2.770192 2.915272 2.745986 2.860237 2.954955 2.976568 2.916456 2.967173 2.813895 3.042192 3.024653 3.154717 3.000013 2.629242 2.623992 2.610315 2.627089 2.651516 2.588495 2.771167 2.710801 2.683675 2.698860 3.164056 2.782773 2.752806 3.877383 3.087262 4.536241 4.667373 13.885209 13.803736 13.884185 29.749599 57.407136 57.405328 57.407973 57.406118 57.410318 57.394401 57.380968 57.383673 57.394009 57.382588 80.071278 105.853973 105.852532 495.410024 9.882414241083D+02 PT9916.300S Tue Jun 6 17:59:35 2017 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 S O O N 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 1.140075 -0.556051 -0.545753 -0.372037 -0.329161 -0.328682 -0.094582 -0.667814 -0.661879 -0.240143 -0.253846 -0.227302 -0.222469 -0.228856 0.243626 0.219776 0.230117 0.234226 0.212239 0.243754 0.220371 0.262816 0.224691 0.201347 0.281099 0.281940 0.244658 0.244501 0.243339 0.00000 -9.94197 -9.94146 -9.94141 -9.93810 -9.93794 -9.93725 -9.93625 -9.89600 -9.88327 -7.88304 -5.90310 -5.90074 -5.90040 -0.97042 -0.87899 -0.84215 -0.81127 -0.71942 -0.70854 -0.70151 -0.66564 -0.62445 -0.57907 -0.57244 -0.56115 -0.52924 -0.49359 -0.46640 -0.44125 -0.43687 -0.43043 -0.41860 -0.40885 -0.40740 -0.39376 -0.38824 -0.36373 -0.35802 -0.34760 -0.34300 -0.33660 -0.33475 -0.32698 -0.31317 -0.30920 -0.26517 -0.25826 -0.25270 -0.23971 -0.23821 -0.23308 -0.20720 -0.09403 -0.07995 -0.06904 -0.01858 -0.00392 0.01274 0.07019 0.07874 0.08578 0.09386 0.09521 0.10182 0.11109 0.11467 0.12188 0.13128 0.14275 0.14924 0.16234 0.16402 0.17084 0.17781 0.18202 0.18766 0.18970 0.20039 0.20917 0.21045 0.23300 0.23904 0.25453 0.26769 0.27478 0.28225 0.28558 0.29794 0.30570 0.31133 0.32436 0.33390 0.33956 0.34239 0.34544 0.35804 0.37167 0.37841 0.38546 0.38763 0.39457 0.40392 0.42336 0.43294 0.44262 0.45129 0.47146 0.48893 0.52419 0.53382 0.56678 0.57595 0.58584 0.59163 0.60027 0.63775 0.64004 0.64917 0.66975 0.69332 0.71054 0.73251 0.77935 0.78908 0.81008 0.84728 0.86746 0.88743 0.90143 0.91065 0.91663 0.93761 0.94632 0.96311 0.97626 0.99273 1.01377 1.03654 1.06467 1.08319 1.09233 1.10768 1.11889 1.14342 1.15170 1.17042 1.18585 1.23230 1.26361 1.30197 1.33993 1.39175 1.46479 1.48159 1.55852 5.08082 5.11422 5.16170 7.40569 22.25923 22.49484 22.50861 22.52563 22.53937 22.60782 22.62781 22.63910 22.64940 22.74457 31.46949 41.44399 41.45303 191.64754 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 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0.50755 0.21094 0.50685 0.20416 0.51394 0.24390 0.51390 0.24346 0.51437 0.24688 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 S O O N 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 0.970136 -0.530101 -0.538226 -0.259641 -0.349747 -0.356186 -0.078020 -0.647434 -0.659343 -0.239594 -0.243356 -0.216513 -0.215092 -0.216152 0.266693 0.201327 0.232373 0.229354 0.207397 0.245319 0.216066 0.259046 0.229819 0.197820 0.281507 0.288990 0.242159 0.242643 0.238756 0.00000 1.08665145e+00 8.60092659e-01 -2.32974894e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7620 2.1861 -5.9216 6.8901 -82.0464 -89.0152 -102.5960 -3.7193 2.9706 4.3465 9.1728 2.2040 -11.3767 -3.7193 2.9706 4.3465 85.4256 8.8811 -41.1005 27.1930 11.5567 -31.2844 21.4134 -6.6524 -17.2257 3.4786 -2490.2463 -1019.0208 -828.1984 145.9311 -37.9343 108.1822 -12.8390 60.9470 -57.0540 -574.0289 -558.9274 -317.4939 8.2997 12.1078 36.4125 0 -992.2915182 8.056E-9 4.301E-6 6.8197417,1.638593,-8.4583347,-2.7651891,2.2085984,3.2315532 C01 [X(C10H15N1O2S1)] 1.0866515 0.8600927 -2.3297489 @ 0.000005852 -0.000019313 -0.000008976 -0.000000200 0.000012872 0.000000373 0.000000560 0.000012874 0.000013143 0.000003406 -0.000003969 -0.000001525 0.000000277 0.000001750 -0.000006026 0.000001679 0.000002314 0.000001141 -0.000003223 0.000006624 0.000003508 -0.000000047 0.000003024 0.000000863 -0.000000242 0.000001498 0.000003603 -0.000000867 -0.000001655 -0.000004409 0.000002727 -0.000000791 -0.000003267 0.000002335 -0.000001963 -0.000006891 -0.000004105 -0.000003171 -0.000001675 0.000000393 0.000000960 -0.000001220 0.000001329 0.000004046 0.000001113 -0.000001535 -0.000003003 -0.000000687 -0.000003323 0.000000995 -0.000000894 -0.000005525 -0.000004818 0.000003912 0.000000150 -0.000001242 0.000000823 0.000001982 0.000001426 0.000000285 0.000000476 0.000000771 -0.000002136 -0.000001698 -0.000001124 0.000005093 -0.000000039 0.000000027 0.000006168 -0.000001798 -0.000001926 0.000005110 0.000002306 0.000000468 -0.000002623 0.000001482 -0.000001112 0.000003979 0.000000163 -0.000000439 -0.000004771 -0.000001387 -0.000002427 0.000000059 -0.000001128 -0.000002697 -0.000004077 198.17749999999995 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074367 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29422.inp" -scrdir="/scratch/" chk=000074367-Freq.chk nprocshared=8 mem=31GB #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 000074367 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 32 16 16 14 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 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 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 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 (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| 0.000227 0.000051 0.100537 0.032035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.396762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.2315226445 178 408 178 57 57 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 29 29 29 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 0 198.17749999999995 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624709 0.000000 1.629520 2.848466 0.000000 1.921299 2.857820 2.827080 0.000000 2.802579 4.137564 3.018222 1.496525 0.000000 2.836401 3.319246 4.132802 1.498372 2.522546 0.000000 1.905254 2.833636 2.843517 3.103870 3.624007 3.402904 0.000000 4.117141 5.223532 4.215968 2.477821 1.541838 3.240607 5.137032 0.000000 3.479915 3.207708 4.913302 2.530739 3.843606 1.537562 4.262351 4.318401 0.000000 2.849819 4.087352 3.116231 3.836574 3.812534 4.299167 1.405525 5.339788 5.418347 0.000000 2.851876 3.088377 4.080867 3.907884 4.692624 3.713209 1.405176 6.124772 4.223303 2.479164 0.000000 4.166280 5.215672 4.503593 5.073550 5.010684 5.265928 2.413062 6.497370 6.359939 1.414407 2.845106 0.000000 4.168120 4.483248 5.212663 5.127418 5.703580 4.803606 2.413337 7.151275 5.387386 2.845573 1.414764 2.458452 0.000000 4.683542 5.372893 5.380809 5.608020 5.831798 5.473320 2.778395 7.308076 6.342065 2.452756 2.452463 1.415640 1.415243 0.000000 2.686642 4.164139 2.293857 2.107738 1.105049 3.410961 3.603627 2.170635 4.632236 3.584261 4.867626 4.874585 5.875381 5.874086 0.000000 3.274386 4.679235 3.615453 2.174829 1.113940 2.680491 3.484049 2.197126 4.187442 3.436141 4.483751 4.419336 5.268585 5.235979 1.801078 0.000000 3.762220 4.382981 4.848910 2.079037 2.540634 1.107280 4.268771 2.810265 2.172679 4.946656 4.639545 5.844380 5.588960 6.120022 3.606625 2.558462 0.000000 2.935173 3.500142 4.317521 2.176929 2.966460 1.114807 2.819697 3.963557 2.202005 3.679989 2.922710 4.434599 3.834980 4.493733 3.763466 2.746590 1.774119 0.000000 4.635234 5.565919 5.044976 2.774887 2.208210 3.010436 5.535172 1.105137 3.971779 5.859704 6.328630 6.917194 7.315373 7.570525 3.106383 2.575225 2.261260 3.782061 0.000000 4.208986 5.121497 4.164975 2.710885 2.181068 3.668148 5.564184 1.102578 4.445812 5.892250 6.562407 7.157363 7.714051 7.968438 2.498575 3.108410 3.405330 4.550627 1.788669 0.000000 4.899731 6.152960 4.742300 3.437891 2.179326 4.203495 5.750609 1.105689 5.379638 5.699425 6.830887 6.777724 7.745757 7.717449 2.509231 2.520551 3.691806 4.784929 1.787953 1.796034 0.000000 3.127300 2.405506 4.641285 2.834639 4.296427 2.194522 3.927568 4.995357 1.102057 5.232260 3.739119 6.173880 4.983515 6.066568 4.889328 4.692043 3.100198 2.587009 4.835189 5.026376 6.060706 0.000000 3.933405 3.620765 5.156434 2.764863 3.996362 2.177972 5.063725 4.121845 1.103330 6.171639 5.188877 7.227786 6.416465 7.328524 4.760305 4.550511 2.508471 3.111914 3.739683 4.020600 5.214790 1.780321 0.000000 4.430720 4.115528 5.923452 3.477024 4.649591 2.178422 4.893461 5.046607 1.106143 6.029289 4.608452 6.794255 5.583324 6.596750 5.532690 4.804906 2.506871 2.521038 4.509194 5.285146 6.057474 1.798417 1.795486 0.000000 2.950801 4.407665 2.664172 3.813492 3.461735 4.589623 2.176634 4.921750 5.808971 1.094978 3.460864 2.197696 3.939634 3.455757 2.969847 3.183776 5.129167 4.181341 5.606496 5.431708 5.136344 5.702246 6.412973 6.531707 0.000000 2.950149 2.614983 4.386765 3.933182 5.006152 3.576807 2.173960 6.319863 3.674481 3.459442 1.095118 3.939296 2.200423 3.457052 5.272088 4.964072 4.593312 2.947372 6.433364 6.638624 7.153601 2.999510 4.636906 4.015346 4.345632 0.000000 5.025154 6.190642 5.100284 5.846168 5.542943 6.125267 3.410445 6.964171 7.319003 2.175449 3.940049 1.095035 3.449753 2.182186 5.309869 4.872871 6.593730 5.324915 7.439449 7.670539 7.081582 7.196282 8.149685 7.757877 2.532888 5.034063 0.000000 5.027568 5.073982 6.181690 5.927606 6.622157 5.408945 3.410597 8.017435 5.772253 3.940519 2.175786 3.449938 1.095007 2.182009 6.872649 6.188283 6.187175 4.422376 8.084002 8.571721 8.661290 5.315677 6.840683 5.798441 5.034420 2.536932 4.353295 0.000000 5.778887 6.428274 6.435602 6.656420 6.819152 6.439483 3.873773 8.266106 7.292483 3.442612 3.442548 2.177403 2.177193 1.095383 6.873281 6.140216 7.022062 5.411445 8.491462 8.977085 8.618184 7.034708 8.308880 7.450006 4.361701 4.363896 2.509147 2.509268 0.000000 C10H15NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:8,9,5,6,14,12,13,10,11,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:29SO1O1NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8513413 0.4195116 0.3909224 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= 7021 NPrTT= 34791 LenC2= 6550 LenP2D= 21332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.09D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -991.677248086931 -991.203240402972 0.474007683959 -991.734332001632 -0.531091598660 -991.718407460176 0.015924541456 -992.246865270278 -0.528457810102 -992.266711994660 -0.019846724382 -992.282141593144 -0.015429598484 -992.290331044030 -0.008189450886 -992.291257794801 -0.000926750771 -992.291381358184 -0.000123563383 -992.291383534287 -0.000002176103 -992.291540019045 -0.000156484758 -992.291540233658 -0.000000214613 -992.291540213050 0.000000020608 -992.291540331183 -0.000000118133 -992.291540375922 -0.000000044739 -992.291540377061 -0.000000001139 -992.291540377768 -0.000000000707 -992.291540377793 -0.000000000025 -992.291540377814 -0.000000000021 -992.291540377826 -0.000000000012 -992.291540378 21 9.882413294902e+02 -4.428078504838e+03 1.398314112326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 Requested convergence on RMS density matrix=1.00D-08 within 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 3.24D+02 7.87D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 2.28D+02 4.37D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 5.43D-01 1.22D-01. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 1.40D-04 1.49D-03. 54 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 1.42D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 1.93D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 5.83D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.264 -2.628 150.165 9.332 0.375 112.821 304.916 -8.420 348.063 22.528 -1.355 232.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.900S Tue Jun 6 18:01:58 2017 -88.29172 -18.76330 -18.76238 -14.03736 -9.96366 -9.94197 -9.94146 -9.94142 -9.93810 -9.93795 -9.93725 -9.93625 -9.89601 -9.88327 -7.88303 -5.90309 -5.90073 -5.90039 -0.97042 -0.87899 -0.84215 -0.81128 -0.71942 -0.70854 -0.70151 -0.66563 -0.62445 -0.57907 -0.57245 -0.56115 -0.52925 -0.49360 -0.46640 -0.44125 -0.43687 -0.43043 -0.41860 -0.40885 -0.40740 -0.39376 -0.38823 -0.36373 -0.35803 -0.34761 -0.34300 -0.33660 -0.33475 -0.32698 -0.31317 -0.30920 -0.26518 -0.25826 -0.25270 -0.23970 -0.23821 -0.23308 -0.20718 -0.09402 -0.07995 -0.06904 -0.01858 -0.00391 0.01275 0.07019 0.07874 0.08578 0.09386 0.09521 0.10182 0.11109 0.11467 0.12187 0.13128 0.14275 0.14924 0.16234 0.16402 0.17084 0.17780 0.18202 0.18766 0.18970 0.20039 0.20917 0.21045 0.23300 0.23904 0.25451 0.26768 0.27476 0.28224 0.28557 0.29793 0.30569 0.31133 0.32436 0.33390 0.33955 0.34239 0.34544 0.35803 0.37159 0.37840 0.38546 0.38761 0.39457 0.40390 0.42334 0.43294 0.44262 0.45129 0.47147 0.48893 0.52416 0.53383 0.56677 0.57597 0.58583 0.59163 0.60027 0.63778 0.64005 0.64919 0.66974 0.69332 0.71054 0.73254 0.77935 0.78907 0.81009 0.84728 0.86745 0.88742 0.90144 0.91065 0.91663 0.93762 0.94633 0.96311 0.97625 0.99273 1.01376 1.03656 1.06466 1.08320 1.09232 1.10768 1.11889 1.14342 1.15170 1.17042 1.18585 1.23230 1.26360 1.30197 1.33994 1.39175 1.46478 1.48160 1.55853 5.08084 5.11422 5.16173 7.40570 22.25922 22.49484 22.50860 22.52562 22.53937 22.60781 22.62781 22.63909 22.64939 22.74457 31.46951 41.44400 41.45304 191.64754 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 S O O N 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 0.970301 -0.530118 -0.538257 -0.259638 -0.349831 -0.356218 -0.078311 -0.647423 -0.659357 -0.239357 -0.243463 -0.216509 -0.215115 -0.216103 0.266710 0.201344 0.232386 0.229389 0.207397 0.245315 0.216078 0.259050 0.229823 0.197824 0.281487 0.289043 0.242163 0.242654 0.238738 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 S O O N C C C C C C C C C C 0.970301 -0.530118 -0.538257 -0.259638 0.118223 0.105556 -0.078311 0.021367 0.027339 0.042129 0.045580 0.025653 0.027540 0.022634 0.00000 -1.02687333e+00 -3.28010793e-01 -2.48722940e+00 1.80264292e+02 -2.62805231e+00 1.50165472e+02 9.33151926e+00 3.75132963e-01 1.12821453e+02 -5.6475 -4.4145 -0.0021 -0.0018 0.0007 10.5262 18.6133 45.5971 50.5109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2533 45.5837 50.5103 82.3728 111.5547 142.1413 164.6396 186.3556 201.8362 207.1918 236.0444 243.9804 265.4586 279.2598 319.9377 359.2150 396.1333 405.8177 431.0397 440.8599 493.6465 517.0960 603.0669 650.4111 693.8017 756.9323 765.2675 785.5083 807.5680 836.2096 854.7342 924.9752 933.8264 949.9545 978.3178 983.8971 1004.6781 1006.7277 1016.2854 1044.4775 1057.9816 1076.2206 1088.4596 1099.2006 1144.9203 1167.9306 1173.2570 1177.5275 1275.9259 1288.9621 1301.6028 1349.0053 1355.9687 1382.7825 1386.6252 1396.3979 1434.0081 1451.0013 1455.7867 1458.7702 1469.2074 1475.0702 1483.9312 1493.6146 1576.3270 1600.1244 2914.4154 2920.2757 2987.9697 2992.2206 3015.5957 3042.7479 3080.9840 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1.3024 1.3378 1.4295 9.5875 1.3611 1.3929 2.6809 2.4813 1.3262 1.3089 1.3384 1.3460 1.3955 1.3793 8.4804 10.3313 5.3463 5.3605 5.4481 5.4716 5.8423 5.9637 6.1468 6.1789 6.2557 6.2737 6.2924 6.3443 6.4047 6.4651 6.5368 0.1417 0.3669 0.7048 0.1287 2.3717 1.6366 0.2569 1.0852 1.9014 1.3694 1.0954 3.8102 2.8328 0.5770 0.6376 1.7788 18.2972 0.1273 5.9957 78.6041 24.7793 79.7866 0.0049 4.9495 32.6664 73.8798 4.5847 5.3187 79.6775 4.9283 0.4393 16.3582 1.2257 62.0028 2.3524 0.1593 0.5092 0.7614 15.3832 21.6188 10.2714 6.7739 6.3735 19.0217 20.3545 3.4644 0.0139 4.5575 0.4017 16.6922 4.0837 6.6827 10.1082 3.5541 10.0467 31.1337 16.7236 12.5154 1.3854 13.0636 12.7497 9.8931 16.2372 12.0200 3.4671 0.4866 9.8038 75.6138 36.4052 35.9310 12.5099 1.8816 32.2963 22.2552 22.5225 14.4935 0.6881 8.1070 1.0316 5.9824 28.1524 16 8 8 7 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 -0.01 0.03 0.00 -0.03 0.05 -0.06 0.01 0.06 0.03 -0.02 0.01 0.01 -0.11 0.03 -0.07 0.06 0.10 0.07 -0.01 -0.02 0.00 -0.13 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