Gaussian 09 GINC-KIMIK2034 CBGUSER 000222166 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.19769999999983 0 1 AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13481.inp" -scrdir="/scratch/" chk=000222166.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222166 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 6 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 3 4 5 10 12 17 31 9 24 25 8 9 13 11 14 12 11 15 19 16 15 20 16 21 22 23 18 26 27 28 29 30 1.6917 1.4375 1.4418 1.7116 1.3766 1.4656 0.967 1.4295 1.0147 1.0188 1.4245 1.4341 1.4348 1.4297 1.4267 1.4043 1.3737 1.4268 1.0977 1.4192 1.3696 1.0909 1.3737 1.0909 1.0957 1.0871 1.5153 1.1035 1.1033 1.0965 1.0989 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 12 1 9 9 24 8 8 9 7 7 11 6 6 7 1 1 11 8 8 10 2 2 9 7 7 15 8 8 16 10 10 13 12 12 14 2 2 2 18 18 26 17 17 17 28 28 29 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 10 5 10 10 17 31 24 25 25 9 13 13 11 14 14 7 12 12 11 15 15 10 19 19 9 16 16 15 20 20 16 21 21 13 22 22 14 23 23 18 26 27 26 27 27 28 29 30 29 30 30 105.8553 103.3177 100.3323 120.6544 111.1892 112.7603 118.3931 116.0701 113.0397 112.6619 109.5226 118.9958 118.6384 122.3653 119.2302 120.1472 120.622 120.2945 120.7857 118.7155 120.8462 118.8982 120.2555 120.6518 118.4146 120.9328 113.5335 124.4568 121.9921 120.8805 118.8746 120.2268 120.7857 118.8563 120.358 120.3228 118.9539 120.7198 119.3432 120.2229 120.431 102.8554 108.4869 108.1855 112.8606 112.925 111.0236 111.3102 111.4856 111.3141 107.9711 107.9046 106.6437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 4 4 5 5 17 17 12 12 12 24 24 25 25 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 6 6 7 7 1 1 15 15 1 1 11 11 2 2 9 9 7 7 20 20 8 8 21 21 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 3 3 3 10 10 10 10 10 10 12 12 17 17 17 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 31 31 31 11 15 11 15 11 15 9 16 18 26 27 7 12 7 12 11 14 11 14 6 12 6 12 15 20 15 20 10 19 10 19 16 21 16 21 2 16 2 16 8 19 8 19 13 22 13 22 14 23 14 23 10 22 10 22 12 23 12 23 28 29 30 28 29 30 28 29 30 92.3229 -35.4042 -151.9734 -88.0787 92.0709 23.5458 -156.3045 162.6276 -17.2227 173.073 -8.4285 -176.0702 -56.3041 64.2261 -52.687 132.5731 -177.5139 7.7462 -178.7369 1.549 1.4928 -178.2213 -175.8495 -1.0018 3.9118 178.7595 -1.3056 177.153 178.9322 -2.6091 -0.4982 179.8134 179.2145 -0.4739 -0.796 179.2216 179.4939 -0.4884 -6.9355 174.5244 178.2431 -0.2971 179.4236 -0.8959 -0.728 178.9525 -179.2092 1.4703 0.9396 -178.381 -177.3077 2.0658 1.069 -179.5574 0.0972 179.4056 -178.3407 0.9677 -0.5084 -179.8806 179.4737 0.1015 179.3451 -60.027 58.9192 62.654 -176.718 -57.7719 -64.2898 56.3381 175.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8179 LenP2D= 26420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.83D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00398 0.00559 0.00824 0.00874 0.01411 0.01664 0.01685 0.01711 0.01751 0.01830 0.01872 0.01922 0.01982 0.02023 0.02041 0.02055 0.02080 0.02161 0.02204 0.02253 0.02710 0.05499 0.05700 0.05799 0.06049 0.10924 0.11337 0.12832 0.13555 0.14329 0.15767 0.15840 0.15989 0.15997 0.16000 0.16001 0.16016 0.16026 0.16032 0.16170 0.16938 0.19092 0.19625 0.22278 0.22316 0.22688 0.23077 0.24261 0.24628 0.24973 0.24997 0.25456 0.25794 0.27417 0.28037 0.28961 0.31138 0.33293 0.33318 0.33753 0.33923 0.33959 0.34107 0.34162 0.34731 0.34745 0.35206 0.37301 0.37845 0.38892 0.39170 0.40015 0.40836 0.41222 0.41684 0.42865 0.44663 0.45768 0.47349 0.49103 0.49723 0.50655 0.50908 0.53801 0.71178 0.98865 RFO step: Lambda=-6.19242247D-08. 1 2 3 0.00134884 0.00000162 0.00000000 0.00000125 0.00000041 0.00000041 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 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 3.52422 3.05934 3.06125 3.51866 2.66257 2.79024 1.89278 2.62199 1.91492 1.92208 2.75082 2.72235 2.71551 2.70629 2.69670 2.68710 2.61907 2.68626 2.07017 2.68161 2.63485 2.06990 2.64532 2.06802 2.06609 2.06670 2.88369 2.09546 2.09551 2.08812 2.08513 2.08511 1.89425 1.87769 1.68398 2.10011 1.92875 1.93151 2.06412 1.86879 2.13607 2.05991 2.08714 2.07662 2.07505 2.13150 2.07585 2.09826 2.10907 2.15185 2.05824 2.07309 2.05877 2.05684 2.16750 2.07377 2.10122 2.10809 1.98296 2.17690 2.12332 2.12555 2.10306 2.05457 2.09505 2.08610 2.10203 2.04860 2.10346 2.13094 2.10003 2.09680 2.08635 1.86828 1.90521 1.90582 1.94266 1.94233 1.89887 1.91846 1.93356 1.93367 1.89120 1.89117 1.89468 1.23975 -1.05840 -3.05018 -1.66395 1.49088 0.30104 -2.82731 2.67175 -0.45660 3.13525 -0.00638 -3.13924 -1.03458 1.03935 -0.01406 3.12876 3.13986 -0.00050 -3.13829 0.00085 0.01032 -3.13372 3.14156 -0.00127 -0.00728 3.13306 -0.00822 3.13216 3.14062 -0.00219 -0.00879 -3.13459 3.13527 0.00947 0.00018 3.14131 3.13927 -0.00278 -0.00051 3.14112 -3.14093 0.00071 -3.12232 0.00342 0.00512 3.13085 3.12472 0.00297 -0.00273 -3.12448 -3.14121 0.00034 0.00033 -3.14129 0.00429 3.12570 -3.13612 -0.01471 -0.00078 3.14085 3.14128 -0.00028 -3.14081 -1.05120 1.05272 1.06173 -3.13185 -1.02793 -1.05961 1.03000 3.13392 0.00006 -0.00006 0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00146 0.00150 0.00141 0.00136 0.00126 0.00014 0.00021 -0.00001 0.00001 -0.00003 0.00119 0.00110 -0.00029 -0.00038 -0.00010 -0.00016 -0.00009 -0.00015 0.00004 0.00013 0.00003 0.00012 0.00010 0.00029 0.00011 0.00030 -0.00005 0.00005 0.00001 0.00010 0.00008 0.00003 0.00002 -0.00003 0.00013 0.00006 0.00004 -0.00002 0.00010 0.00000 0.00020 0.00010 -0.00009 -0.00008 -0.00019 -0.00018 -0.00013 -0.00012 -0.00006 -0.00005 0.00004 0.00002 -0.00015 -0.00016 0.00003 0.00002 0.00008 0.00006 0.00012 0.00006 0.00016 0.00012 0.00006 0.00015 0.00013 0.00007 0.00016 0.00015 -0.00002 0.00004 -0.00004 0.00005 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00021 0.00015 -0.00008 0.00000 0.00015 -0.00004 0.00025 0.00004 -0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00003 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0.00004 -0.00004 0.00013 0.00004 0.00000 0.00008 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00036 0.00031 0.00013 0.00003 0.00020 -0.00029 0.00013 -0.00017 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00002 -0.00001 -0.00004 0.00005 0.00016 0.00005 -0.00021 0.00011 -0.00002 -0.00008 -0.00003 0.00009 -0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00013 -0.00015 0.00002 0.00002 0.00002 -0.00004 0.00007 0.00001 0.00003 -0.00004 -0.00004 -0.00001 -0.00007 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00077 -0.00078 -0.00060 0.00285 0.00271 0.00257 0.00243 0.00253 0.00239 0.00005 0.00005 0.00005 0.00004 0.00004 0.00074 0.00072 -0.00003 -0.00004 -0.00015 -0.00012 -0.00010 -0.00008 0.00010 0.00012 0.00005 0.00007 0.00010 0.00023 0.00014 0.00028 -0.00002 0.00013 -0.00004 0.00010 0.00004 0.00000 0.00006 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00014 0.00015 0.00001 -0.00001 -0.00003 -0.00016 -0.00019 -0.00007 -0.00007 -0.00007 -0.00007 0.00003 0.00005 -0.00010 -0.00008 0.00006 0.00006 0.00009 0.00010 0.00007 0.00002 0.00009 0.00004 0.00000 0.00007 0.00012 0.00007 0.00014 3.52471 3.05929 3.06132 3.51797 2.66259 2.79027 1.89283 2.62199 1.91493 1.92209 2.75086 2.72231 2.71551 2.70618 2.69674 2.68706 2.61920 2.68630 2.07017 2.68169 2.63482 2.06989 2.64529 2.06803 2.06611 2.06668 2.88371 2.09546 2.09551 2.08813 2.08513 2.08511 1.89390 1.87800 1.68412 2.10014 1.92895 1.93122 2.06425 1.86862 2.13606 2.05990 2.08717 2.07664 2.07500 2.13153 2.07589 2.09820 2.10909 2.15184 2.05821 2.07314 2.05893 2.05688 2.16729 2.07387 2.10120 2.10801 1.98293 2.17699 2.12326 2.12555 2.10303 2.05460 2.09507 2.08609 2.10203 2.04873 2.10332 2.13096 2.10006 2.09682 2.08631 1.86835 1.90522 1.90585 1.94262 1.94228 1.89886 1.91839 1.93356 1.93370 1.89119 1.89118 1.89471 1.23897 -1.05919 -3.05078 -1.66111 1.49359 0.30361 -2.82488 2.67428 -0.45421 3.13530 -0.00633 -3.13919 -1.03454 1.03939 -0.01333 3.12949 3.13983 -0.00055 -3.13844 0.00073 0.01022 -3.13380 -3.14152 -0.00116 -0.00723 3.13313 -0.00812 3.13239 3.14077 -0.00191 -0.00881 -3.13447 3.13523 0.00957 0.00021 3.14131 3.13933 -0.00275 -0.00052 3.14111 -3.14095 0.00068 -3.12232 0.00328 0.00527 3.13086 3.12471 0.00294 -0.00289 -3.12467 -3.14128 0.00027 0.00027 -3.14136 0.00432 3.12575 -3.13622 -0.01479 -0.00072 3.14091 3.14137 -0.00018 -3.14074 -1.05117 1.05282 1.06177 -3.13185 -1.02786 -1.05949 1.03008 3.13406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.008565 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392625e-07 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 2 2 3 6 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 3 4 5 10 12 17 31 9 24 25 8 9 13 11 14 12 11 15 19 16 15 20 16 21 22 23 18 26 27 28 29 30 1.8649 1.6189 1.6199 1.862 1.409 1.4765 1.0016 1.3875 1.0133 1.0171 1.4557 1.4406 1.437 1.4321 1.427 1.422 1.386 1.4215 1.0955 1.419 1.3943 1.0953 1.3998 1.0943 1.0933 1.0936 1.526 1.1089 1.1089 1.105 1.1034 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 12 1 9 9 24 8 8 9 7 7 11 6 6 7 1 1 11 8 8 10 2 2 9 7 7 15 8 8 16 10 10 13 12 12 14 2 2 2 18 18 26 17 17 17 28 28 29 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 10 5 10 10 17 31 24 25 25 9 13 13 11 14 14 7 12 12 11 15 15 10 19 19 9 16 16 15 20 20 16 21 21 13 22 22 14 23 23 18 26 27 26 27 27 28 29 30 29 30 30 108.5327 107.5838 96.4852 120.3273 110.5093 110.6675 118.2651 107.0737 122.3878 118.0239 119.5845 118.9813 118.8916 122.1259 118.9377 120.2212 120.841 123.2918 117.9286 118.7795 117.9587 117.848 124.1886 118.818 120.391 120.7847 113.6154 124.7272 121.6573 121.7851 120.4966 117.7183 120.0375 119.5248 120.4377 117.3763 120.5196 122.0939 120.3231 120.138 119.5389 107.0446 109.1605 109.1955 111.3063 111.2871 108.7975 109.9197 110.7846 110.7912 108.3577 108.3561 108.5569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 3 3 4 4 5 5 17 17 12 12 12 24 24 25 25 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 6 6 7 7 1 1 15 15 1 1 11 11 2 2 9 9 7 7 20 20 8 8 21 21 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 3 3 3 10 10 10 10 10 10 12 12 17 17 17 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 31 31 31 11 15 11 15 11 15 9 16 18 26 27 7 12 7 12 11 14 11 14 6 12 6 12 15 20 15 20 10 19 10 19 16 21 16 21 2 16 2 16 8 19 8 19 13 22 13 22 14 23 14 23 10 22 10 22 12 23 12 23 28 29 30 28 29 30 28 29 71.0322 -60.6421 -174.7624 -95.3375 85.4213 17.2482 -161.993 153.0801 -26.1611 179.6368 -0.3656 -179.8652 -59.2772 59.5502 -0.8056 179.265 179.9007 -0.0287 -179.8107 0.0489 0.5914 -179.549 -180.0017 -0.0729 -0.4174 179.5114 -0.471 179.4594 179.9443 -0.1253 -0.5036 -179.5989 179.6377 0.5424 0.0102 179.9839 179.8671 -0.1592 -0.0292 179.9731 -179.9619 0.0404 -178.8958 0.1958 0.2931 179.3847 179.0331 0.1703 -0.1566 -179.0195 -179.9783 0.0196 0.0192 -179.9829 0.2457 179.0894 -179.6865 -0.8428 -0.0444 179.9576 179.9821 -0.0158 -179.9551 -60.2291 60.3165 60.8324 -179.4416 -58.896 -60.7112 59.0149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.081949 0.000000 1.691679 8.510744 0.000000 1.437516 8.562341 2.501403 0.000000 1.441842 8.893534 2.462601 2.501780 0.000000 6.819775 2.689997 7.317417 7.664122 7.263997 0.000000 4.537571 3.651448 5.108227 5.251908 5.251541 2.483589 0.000000 4.021041 4.172059 4.603473 4.399804 5.052595 3.773764 1.424483 0.000000 5.971288 2.326085 6.472828 6.646702 6.654297 1.429476 1.434084 2.462977 0.000000 1.711618 6.388742 2.613441 2.602837 2.630224 5.149900 2.826371 2.435951 4.260025 0.000000 2.688472 5.601049 3.379960 2.984396 3.872369 4.945266 2.462186 1.429737 3.768208 1.373714 0.000000 6.745726 1.376591 7.213850 7.189798 7.615857 2.463779 2.442067 2.799411 1.404264 5.068422 4.229085 0.000000 3.982669 4.839610 4.594712 5.001356 4.347443 2.924508 1.434767 2.459028 2.513575 2.425880 2.810522 3.774369 0.000000 5.167608 3.698848 5.664828 5.255927 6.322604 4.263168 2.471020 1.426693 2.836442 3.737219 2.481457 2.410775 3.770230 0.000000 2.706624 6.063152 3.434373 3.867002 2.985094 4.293880 2.439584 2.821577 3.759995 1.426816 2.428590 4.881260 1.369620 4.248127 0.000000 6.415662 2.473836 6.877964 6.598001 7.482018 3.773479 2.845706 2.434876 2.469380 4.870476 3.738805 1.419207 4.279316 1.373677 5.089809 0.000000 9.112099 1.465587 9.540326 9.420471 10.032935 4.140788 4.879646 5.099131 3.681638 7.465291 6.502953 2.441654 6.170293 4.256719 7.318682 2.884589 0.000000 10.385701 2.330741 10.799047 10.790216 11.212874 4.651073 5.977623 6.421108 4.628055 8.701846 7.846510 3.641036 7.130779 5.710740 8.381484 4.350473 1.515314 0.000000 2.864687 6.217668 3.468258 2.636936 4.223452 5.907437 3.447850 2.177746 4.638028 2.154565 1.097664 4.849091 3.908113 2.691603 3.432904 4.061149 6.934380 8.359636 0.000000 4.844440 4.959490 5.407702 5.956740 4.964461 2.575727 2.181814 3.442903 2.741670 3.419277 3.901036 4.133863 1.090915 4.646727 2.137833 4.923987 6.378403 7.137091 4.998519 0.000000 5.231852 4.606988 5.693957 5.037328 6.511043 5.353805 3.450427 2.174377 3.927287 4.064451 2.695532 3.407744 4.631551 1.090938 4.869320 2.142877 4.927604 6.430836 2.441291 5.586098 0.000000 2.836389 6.982726 3.514821 4.161455 2.569967 4.954609 3.439368 3.916896 4.657307 2.179441 3.408933 5.869411 2.146993 5.343301 1.095682 6.165349 8.291110 9.277542 4.323880 2.478583 5.942830 0.000000 7.307360 2.752500 7.733684 7.350432 8.438092 4.640275 3.932764 3.424198 3.447404 5.837073 4.619737 2.179269 5.366379 2.140465 6.151146 1.087121 2.571271 4.083625 4.755599 5.995066 2.475670 7.233380 0.000000 6.723496 3.472983 7.059591 7.714991 7.067115 1.014656 2.739692 4.108091 2.051398 5.125314 5.122130 3.214031 2.793768 4.790038 4.113098 4.452116 4.931856 5.373998 6.139414 2.225857 5.866392 4.631301 5.360940 0.000000 7.790253 2.230625 8.249833 8.586139 8.274447 1.018765 3.349957 4.512302 2.050241 6.103502 5.784069 2.558703 3.933957 4.743365 5.302048 3.974203 3.597703 3.836463 6.684958 3.571606 5.818270 5.970460 4.661577 1.660809 0.000000 9.054555 2.095542 9.642941 9.233165 9.988106 4.546148 5.015380 5.077948 3.960507 7.452197 6.429178 2.693860 6.334892 4.133169 7.407969 2.830172 1.103502 2.193883 6.777634 6.621467 4.693319 8.401637 2.381631 5.446327 4.122062 0.000000 9.126002 2.091552 9.394916 9.380536 10.151335 4.709978 5.114545 5.136507 4.059979 7.533955 6.483575 2.745036 6.461921 4.147175 7.523757 2.826050 1.103323 2.194534 6.805179 6.778890 4.678099 8.533840 2.296478 5.383821 4.257556 1.818959 0.000000 11.265952 3.319842 11.680099 11.582704 12.147198 5.735129 6.943474 7.261419 5.638153 9.604843 8.669848 4.544629 8.148629 6.407901 9.368295 5.035139 2.169381 1.096517 9.093602 8.199941 7.007161 10.292267 4.558750 6.468530 4.929070 2.571093 2.582222 0.000000 10.563035 2.581140 10.833077 11.074049 11.363211 4.610859 6.120013 6.675182 4.741478 8.873460 8.093654 3.914342 7.188991 6.077113 8.468037 4.758353 2.173347 1.098862 8.663476 7.115669 6.850097 9.320309 4.598830 5.160142 3.731301 3.108290 2.537189 1.775774 0.000000 10.488554 2.569487 11.027698 10.941062 11.205561 4.425881 6.023060 6.618811 4.640986 8.791056 8.038837 3.866358 7.059395 6.059406 8.350432 4.753388 2.171806 1.099646 8.632295 6.949184 6.854540 9.183930 4.638608 5.200308 3.556595 2.542708 3.107260 1.775659 1.763211 0.000000 2.287953 9.426486 0.967013 3.010174 2.594781 8.123780 5.993817 5.557141 7.354461 3.470763 4.330158 8.144671 5.358789 6.631798 4.142789 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AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.259838 0.000000 1.864937 8.709944 0.000000 1.618934 8.758343 2.831647 0.000000 1.619946 9.121314 2.815593 2.809566 0.000000 6.980195 2.637049 7.413822 7.899980 7.485210 0.000000 4.667046 3.701783 5.230183 5.451036 5.444700 2.488941 0.000000 4.135683 4.236551 4.770939 4.535260 5.250863 3.791305 1.455671 0.000000 6.107453 2.369038 6.600207 6.840288 6.843937 1.387496 1.440606 2.495289 0.000000 1.861993 6.421448 2.780183 2.863607 2.867130 5.152646 2.805171 2.425962 4.245576 0.000000 2.794220 5.667919 3.572930 3.119686 4.075903 4.974671 2.487426 1.432108 3.797495 1.385953 0.000000 6.890169 1.408974 7.381166 7.353495 7.820375 2.407331 2.463682 2.830629 1.421952 5.071082 4.262684 0.000000 4.113270 4.887266 4.664456 5.249715 4.539734 2.966933 1.436987 2.491026 2.518330 2.405733 2.842927 3.796834 0.000000 5.276730 3.765011 5.853249 5.341295 6.515828 4.257561 2.499311 1.427030 2.872089 3.737669 2.486512 2.445213 3.799057 0.000000 2.821440 6.144989 3.482933 4.131829 3.170722 4.360926 2.473809 2.876131 3.796577 1.421508 2.481062 4.937237 1.394301 4.303126 0.000000 6.545789 2.505374 7.066202 6.715484 7.683446 3.722431 2.860811 2.448644 2.480664 4.874550 3.761813 1.419046 4.297037 1.399843 5.143160 0.000000 9.289114 1.476532 9.734410 9.594512 10.271654 4.112056 4.937871 5.161099 3.734711 7.505677 6.568597 2.477036 6.229511 4.319063 7.411492 2.919674 0.000000 10.632011 2.414466 11.048759 11.029007 11.523922 4.741247 6.115521 6.543350 4.769379 8.809856 7.969771 3.742077 7.281042 5.809370 8.557252 4.416400 1.525983 0.000000 2.906055 6.316837 3.670809 2.648723 4.374485 5.946268 3.487548 2.199633 4.689944 2.162202 1.095486 4.914324 3.938080 2.732322 3.466812 4.125853 7.035522 8.503374 0.000000 4.957830 5.030489 5.419462 6.211832 5.121309 2.669361 2.205054 3.491432 2.772737 3.394409 3.937990 4.182908 1.095342 4.697458 2.136483 4.965039 6.465649 7.327971 5.032912 0.000000 5.343208 4.668266 5.918048 5.087519 6.714796 5.351755 3.488425 2.184763 3.966433 4.091958 2.714713 3.440153 4.673477 1.094347 4.939511 2.170090 4.980962 6.504577 2.501015 5.645353 0.000000 2.932413 7.065522 3.501817 4.443219 2.738566 5.041598 3.475177 3.968817 4.696879 2.189653 3.457404 5.926660 2.181589 5.395811 1.093329 6.217496 8.385583 9.462401 4.348366 2.485084 6.009611 0.000000 7.435791 2.778913 7.934515 7.442304 8.640470 4.590203 3.954439 3.438415 3.466599 5.848149 4.643327 2.183613 5.390668 2.159902 6.210462 1.093649 2.597154 4.113720 4.822921 6.043785 2.493437 7.291381 0.000000 6.805585 3.646489 7.211673 7.889878 7.118264 1.013333 2.743300 4.179457 2.111450 5.064231 5.161783 3.346826 2.692349 4.908579 4.039238 4.577953 5.119228 5.674834 6.207739 2.048403 5.992687 4.530232 5.511387 0.000000 7.964813 2.208249 8.378569 8.828681 8.495299 1.017123 3.387279 4.565491 2.070220 6.123638 5.841080 2.556639 3.982047 4.784094 5.375357 3.973078 3.599091 3.954580 6.758451 3.652509 5.858498 6.054302 4.658839 1.754735 0.000000 9.258486 2.117666 9.879316 9.416169 10.246574 4.610926 5.125670 5.164359 4.068175 7.534320 6.517749 2.756373 6.460949 4.194745 7.561118 2.859658 1.108871 2.188126 6.886857 6.791590 4.728380 8.562824 2.355923 5.609540 4.206224 0.000000 9.270403 2.118130 9.549073 9.514138 10.380010 4.617529 5.131709 5.168422 4.073622 7.541252 6.521167 2.758865 6.471034 4.195860 7.570561 2.859167 1.108896 2.187902 6.890753 6.804754 4.727911 8.577291 2.350546 5.613395 4.212412 1.803240 0.000000 11.455765 3.385054 11.870188 11.744916 12.415392 5.822626 7.045505 7.328712 5.753395 9.665419 8.734281 4.608941 8.271646 6.442381 9.510139 5.045955 2.167623 1.104984 9.171790 8.377273 7.005761 10.448118 4.525056 6.768889 5.056746 2.532807 2.531749 0.000000 10.816260 2.671117 11.073918 11.331657 11.690298 4.656369 6.246285 6.803023 4.867177 8.978625 8.224614 4.014348 7.317898 6.191680 8.626976 4.839203 2.177409 1.103401 8.822279 7.270321 6.948811 9.484062 4.659084 5.520694 3.805439 3.106000 2.533217 1.790664 0.000000 10.807323 2.671935 11.359297 11.251039 11.574130 4.651684 6.242736 6.800997 4.864126 8.974099 8.222954 4.013724 7.310613 6.191608 8.620236 4.840080 2.177486 1.103392 8.820092 7.259832 6.949568 9.472655 4.661920 5.518704 3.800555 2.532843 3.105910 1.790639 1.791617 0.000000 2.361799 9.709443 1.001618 3.076616 2.977534 8.387720 6.214239 5.732713 7.593470 3.671680 4.477396 8.375665 5.594550 6.783922 4.350733 8.027761 10.723563 12.046437 4.453688 6.303355 6.774106 4.212786 8.872801 8.148994 9.359526 10.851258 10.524425 12.860520 12.072100 12.357442 0.000000 1.1784253 0.1490717 0.1374417 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8105 LenP2D= 26027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1216.84205063347 -1217.05476397047 -0.212713336997 -1217.28435079581 -0.229586825339 -1215.94869173627 1.335659059537 -1217.29745448327 -1.348762747003 -1217.41381067476 -0.116356191492 -1217.43778602926 -0.023975354495 -1217.44175029265 -0.003964263394 -1217.44212032640 -0.000370033745 -1217.44213884280 -0.000018516400 -1217.44214202936 -0.000003186563 -1217.44198878874 0.000153240624 -1217.44198867891 0.000000109827 -1217.44198900731 -0.000000328403 -1217.44198915215 -0.000000144840 -1217.44198915843 -0.000000006279 -1217.44198915947 -0.000000001044 -1217.44198915958 -0.000000000106 -1217.44198915955 0.000000000035 -1217.44198915960 -0.000000000050 -1217.44198916 20 1.214511161777e+03 -5.717722010267e+03 1.856800280897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 Requested convergence on RMS density matrix=1.00D-08 within 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22967530e+00 2.31470245e-01 -7.52598284e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.074327516 0.009205594 -0.076568659 0.008122272 0.006010745 0.001250454 0.026943640 -0.014692476 -0.056445937 -0.035723212 -0.172044049 0.084195138 -0.104667027 0.156629838 0.051202242 0.002188235 -0.016639753 -0.010123000 0.006081337 0.011971861 -0.001329699 -0.008356298 -0.013019945 0.000133257 -0.009505241 0.014009639 0.005478644 0.055350528 0.023725170 0.001630189 0.009377142 -0.017853177 0.001057079 -0.006915752 0.001465818 -0.000586996 0.017339280 0.002065172 0.001300352 -0.017420773 -0.007729005 0.000159304 -0.020947363 0.005693491 -0.003170190 0.012269824 0.003715322 0.000250695 0.000679748 0.009552039 -0.002275692 0.009846515 -0.000780526 0.001251496 -0.001210854 0.001151017 0.000088562 -0.000855256 0.002220241 0.000684496 -0.001059442 -0.002743631 0.000175163 -0.000175278 -0.000478042 0.000292036 0.002487622 -0.003287315 0.000059119 -0.008982522 0.009745529 -0.002000877 0.007280253 -0.001571401 0.005317013 0.002063400 -0.003696272 0.001483121 0.003050692 -0.004360796 0.000135087 0.004442218 -0.003665244 0.000861657 -0.001131516 -0.000770736 -0.004078404 -0.001834816 0.000100622 0.003528930 -0.023064872 0.006070267 -0.003954579 0.172044049 0.032708920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.52703481287 -1217.52706350568 -0.000028692808 -1217.52706222609 0.000001279593 -1217.52706369397 -0.000001467882 -1217.52706316721 0.000000526758 -1217.52706383087 -0.000000663660 -1217.52706391609 -0.000000085215 -1217.52706402708 -0.000000110993 -1217.52706403034 -0.000000003267 -1217.52706403105 -0.000000000709 -1217.52706403109 -0.000000000036 -1217.52706403109 0.000000000000 -1217.52706403 12 1.212622792593e+03 -5.633911648618e+03 1.816515339674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 Requested convergence on RMS density matrix=1.00D-08 within 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V -88.312149 -18.807765 -18.793887 -18.776665 -18.776308 -14.019813 -9.973282 -9.972796 -9.966073 -9.962126 -9.936324 -9.935661 -9.934695 -9.932180 -9.930985 -9.922762 -9.913350 -9.908418 -7.902684 -5.922296 -5.921322 -5.919815 -0.994822 -0.982308 -0.909096 -0.891919 -0.857209 -0.810760 -0.767571 -0.723750 -0.719431 -0.692936 -0.670316 -0.638023 -0.600157 -0.583495 -0.557990 -0.552494 -0.508888 -0.497967 -0.495133 -0.471509 -0.463390 -0.446752 -0.445476 -0.436843 -0.417024 -0.409555 -0.403659 -0.393215 -0.382690 -0.374806 -0.367319 -0.362943 -0.359348 -0.351996 -0.338694 -0.330242 -0.323816 -0.300194 -0.295480 -0.283495 -0.277651 -0.267391 -0.257323 -0.250486 -0.246966 -0.238516 -0.226982 -0.172566 -0.113149 -0.086712 -0.067575 -0.031922 -0.013077 0.005538 0.018374 0.027772 0.044151 0.055481 0.059475 0.070357 0.080658 0.099204 0.106353 0.111954 0.125116 0.129617 0.144293 0.148182 0.155931 0.156599 0.169378 0.170790 0.179566 0.186673 0.200408 0.213709 0.223323 0.233331 0.235674 0.243243 0.255016 0.258254 0.264352 0.274091 0.287863 0.293285 0.299003 0.304666 0.318732 0.324638 0.335573 0.340529 0.347043 0.355269 0.363212 0.364376 0.373166 0.387129 0.389495 0.393726 0.398694 0.403071 0.409187 0.417127 0.427014 0.429851 0.449437 0.455299 0.472375 0.490307 0.499013 0.502895 0.512433 0.523701 0.539559 0.557949 0.581760 0.588449 0.600242 0.607804 0.617745 0.624173 0.628380 0.648669 0.655833 0.707772 0.718595 0.723192 0.742072 0.760163 0.774347 0.786286 0.800211 0.806868 0.811513 0.821161 0.826645 0.851777 0.863716 0.869018 0.886917 0.909421 0.941128 0.955506 0.974821 0.982646 0.991273 1.019985 1.028298 1.054797 1.065102 1.067980 1.071185 1.082578 1.091332 1.136552 1.165952 1.184714 1.211016 1.247611 1.266382 1.285602 1.298445 1.327841 1.397359 1.404595 1.418679 1.501522 1.600211 1.790766 5.018109 5.057764 5.092509 7.326334 22.239847 22.458198 22.486729 22.555539 22.569906 22.594178 22.611771 22.663691 22.708632 22.733208 22.757567 22.781966 31.487907 41.361194 41.417318 41.457616 41.551578 191.560726 121.098349 29.116361 29.119441 29.118419 29.118526 22.046655 15.955373 15.959641 15.954805 15.952568 15.952844 15.953684 15.953522 15.954318 15.954633 15.954214 15.954096 15.956304 18.407943 17.470614 17.476646 17.476961 2.581001 2.506574 2.774630 2.868598 1.854673 1.583365 1.627313 1.686277 1.661199 1.744288 1.819074 2.263980 1.508442 1.749334 1.478709 1.745822 1.254922 1.568198 1.664637 1.993458 1.826513 1.637751 1.042639 1.518967 1.629929 1.785818 1.736465 1.703076 1.030983 1.436466 1.606195 1.503496 1.716130 1.178387 1.707011 1.118707 1.569799 2.027175 1.223570 1.553701 2.168409 2.254309 2.089175 2.307123 1.509354 2.471478 1.499975 1.618382 3.258153 1.867396 1.959689 2.524555 1.547002 2.752588 2.884761 2.039380 1.953378 1.483390 1.617609 1.224599 1.182192 1.230127 1.334043 1.285443 1.891466 1.254867 1.623994 1.208037 1.438576 1.351873 1.417081 1.115715 1.364919 1.424253 1.663616 1.438837 1.438114 1.388530 1.459474 1.159428 1.386670 1.277728 1.228739 1.771504 1.274091 1.459212 1.656479 1.374947 1.783244 2.247861 1.840259 1.780466 1.528189 1.723427 1.473146 2.227915 1.703910 2.448788 1.795463 2.314655 1.579160 1.986315 2.078597 2.313413 2.354786 2.250355 2.306599 1.782792 2.204818 2.485468 1.871762 2.051586 2.158918 2.535006 2.394050 2.793336 1.690613 2.376237 2.395466 2.501395 2.572685 3.253345 2.747716 3.106872 2.070603 2.289406 2.510136 2.617089 2.512958 2.484257 2.370945 2.490787 2.508322 2.632917 2.787549 2.747568 2.578509 2.641561 2.881574 2.946231 2.887085 3.000983 2.923883 2.971472 2.984922 2.870794 2.860245 2.970944 2.902760 2.460518 2.643463 2.760222 2.917383 2.888906 2.993259 3.025665 2.941146 2.933855 2.762762 3.067518 2.691690 2.831346 4.420674 3.197609 4.708315 2.894992 3.030461 3.554717 4.804687 5.419208 13.805405 13.879791 13.876820 29.719386 57.411083 57.406222 57.404563 57.402327 57.404445 57.412629 57.384209 57.405540 57.403482 57.397427 57.392714 57.377715 80.071013 105.861244 105.855642 105.852841 105.841299 495.336746 1.212622792593D+03 PT3375S Fri Dec 1 01:10:37 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 30 31 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 1.141563 -0.286706 -0.630130 -0.526031 -0.553577 -0.625254 0.305406 0.465034 -0.021621 -0.153218 -0.405707 0.263234 -0.366488 -0.490793 -0.260203 -0.354987 -0.240598 -0.698973 0.282219 0.249590 0.248300 0.275543 0.254088 0.293335 0.318540 0.219342 0.214495 0.216340 0.233553 0.235190 0.398515 0.00000 -14.01981 -9.97328 -9.97280 -9.96607 -9.96213 -9.93632 -9.93566 -9.93470 -9.93218 -9.93098 -9.92276 -9.91335 -9.90842 -7.90268 -5.92230 -5.92132 -5.91981 -0.99482 -0.98231 -0.90910 -0.89192 -0.85721 -0.81076 -0.76757 -0.72375 -0.71943 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97824 1.00464 1.16190 0.54989 1.79846 1.79659 1.79480 0.20882 0.20775 0.21035 0.71924 0.70940 0.65700 0.49564 0.27096 0.48514 1.13230 0.85940 0.93898 0.91215 0.97179 1.15297 1.31004 0.18310 0.36712 0.47845 1.13266 0.85919 0.96517 0.95998 1.06582 1.32906 0.94022 0.36686 0.57770 0.37303 1.13288 0.85886 0.98385 1.01147 1.23951 0.87794 1.13971 0.50015 0.31547 0.44923 1.13288 0.85887 0.98336 1.01230 1.13548 0.96956 1.15156 0.44679 0.36372 0.45550 1.15900 0.83142 0.81059 0.75459 0.99629 0.95516 1.20974 0.22849 0.18946 0.54837 1.17429 0.81386 0.74784 0.46406 0.90132 0.91071 0.81119 -0.10181 -0.23314 0.22140 1.17433 0.81382 0.75390 0.44654 0.91319 0.91203 0.78719 -0.11797 -0.34738 0.20455 1.17432 0.81390 0.75787 0.36626 0.93145 0.84334 0.81303 -0.03012 0.01510 0.19670 1.17441 0.81387 0.74804 0.60558 0.76993 0.94639 0.87070 -0.07348 -0.02529 0.25581 1.17436 0.81388 0.75170 0.59649 0.91531 0.95739 0.74586 0.04126 0.21411 0.21455 1.17435 0.81397 0.76608 0.31302 0.75597 0.94296 0.85894 -0.05744 0.00493 0.21458 1.17436 0.81403 0.75064 0.53891 0.91576 0.93075 0.77051 0.05494 0.13847 0.25464 1.17431 0.81403 0.74396 0.57512 0.90885 0.92948 0.79167 0.16757 0.15272 0.25419 1.17435 0.81405 0.75037 0.55657 0.94070 0.91158 0.77015 0.07481 0.06941 0.21887 1.17432 0.81408 0.74718 0.53844 0.94038 0.90875 0.78844 0.08312 0.06839 0.27544 1.17443 0.81420 0.74813 0.60885 0.79130 0.82225 0.96456 0.03435 0.10155 0.17609 1.17421 0.81433 0.72482 0.69292 0.87086 0.91270 0.93687 0.13505 0.19476 0.23106 0.50673 0.20265 0.51824 0.26797 0.51475 0.23852 0.50827 0.21130 0.51602 0.23635 0.49648 0.18836 0.48508 0.16917 0.51448 0.27190 0.51451 0.27221 0.50704 0.27822 0.50842 0.26025 0.50843 0.26021 0.47515 0.14630 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.982794 -0.306310 -0.569691 -0.509069 -0.510008 -0.683119 0.290290 0.459817 0.118143 -0.085960 -0.424919 0.212650 -0.342998 -0.511904 -0.280851 -0.338548 -0.235719 -0.687604 0.290622 0.213792 0.246735 0.280428 0.247631 0.315160 0.345758 0.213617 0.213276 0.214738 0.231339 0.231353 0.378557 0.00000 3.26758268e+00 4.64204684e-01 -3.88792310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3054 1.1799 -0.9882 8.4468 -110.4614 -102.0333 -119.1939 -4.1877 12.3844 -1.0235 0.1015 8.5296 -8.6310 -4.1877 12.3844 -1.0235 285.6284 39.7755 -11.4086 70.9083 -20.3998 -68.7347 21.9190 -1.2472 -9.1415 -10.3726 -7840.7629 -896.5116 -320.6937 -129.6153 316.8443 -105.1011 15.7975 -216.2244 35.8766 -1617.5558 -1390.2318 -245.9387 38.0383 -52.6053 -24.8124 0 -1217.527064 6.388E-9 2.398E-5 0.0754363,6.3415195,-6.4169558,-3.1134177,9.2075025,-0.7609806 C01 [X(C12H13N1O4S1)] 3.2675827 0.4642047 -0.3887923 @ 0.000057972 -0.000031226 0.000075624 0.000018106 -0.000009257 0.000004554 0.000021088 -0.000057933 -0.000051003 -0.000002473 0.000045758 -0.000026485 0.000000662 -0.000006273 0.000020043 0.000003796 -0.000007438 -0.000004295 0.000013813 0.000023264 -0.000009107 -0.000058516 -0.000024952 -0.000002097 0.000013297 -0.000012864 0.000009655 -0.000112400 0.000033831 -0.000008436 0.000076398 -0.000014708 -0.000016705 -0.000009321 0.000043666 -0.000001772 -0.000004544 0.000000828 0.000005163 0.000031634 0.000003204 -0.000003182 0.000008924 -0.000027123 0.000020200 -0.000022552 -0.000019418 0.000003691 -0.000021379 0.000027456 -0.000004330 0.000007228 0.000019659 -0.000001260 -0.000005598 -0.000002482 -0.000000204 -0.000004564 -0.000003967 -0.000006248 0.000002518 -0.000003031 0.000002002 -0.000003473 -0.000003831 -0.000000147 -0.000002510 0.000004388 -0.000004953 -0.000003651 -0.000008063 0.000012254 -0.000007384 0.000001292 -0.000003936 0.000006535 0.000004009 0.000000747 0.000005202 0.000004355 -0.000002393 -0.000000994 0.000004881 -0.000000182 0.000001698 0.000007417 -0.000000154 0.000000622 0.000007394 -0.000000091 -0.000010135 0.000001164 -0.000006953 254.19769999999983 AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222166 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 0 1 AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22583.inp" -scrdir="/scratch/" chk=000222166-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 000222166 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000032 0.041592 0.010900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.2464256304 214 496 214 70 70 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 31 31 31 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 0 254.19769999999983 AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.259838 0.000000 1.864937 8.709944 0.000000 1.618933 8.758342 2.831647 0.000000 1.619946 9.121314 2.815593 2.809566 0.000000 6.980196 2.637048 7.413822 7.899980 7.485210 0.000000 4.667047 3.701782 5.230183 5.451036 5.444700 2.488941 0.000000 4.135683 4.236551 4.770939 4.535259 5.250863 3.791306 1.455672 0.000000 6.107453 2.369037 6.600208 6.840288 6.843937 1.387496 1.440606 2.495290 0.000000 1.861993 6.421448 2.780183 2.863607 2.867130 5.152646 2.805171 2.425962 4.245577 0.000000 2.794220 5.667919 3.572930 3.119686 4.075903 4.974671 2.487426 1.432107 3.797495 1.385953 0.000000 6.890170 1.408973 7.381166 7.353496 7.820375 2.407331 2.463683 2.830630 1.421953 5.071082 4.262684 0.000000 4.113271 4.887266 4.664456 5.249715 4.539734 2.966933 1.436987 2.491027 2.518331 2.405733 2.842927 3.796834 0.000000 5.276730 3.765010 5.853250 5.341296 6.515829 4.257561 2.499312 1.427031 2.872089 3.737670 2.486513 2.445213 3.799058 0.000000 2.821441 6.144988 3.482934 4.131829 3.170722 4.360926 2.473809 2.876131 3.796577 1.421508 2.481062 4.937237 1.394301 4.303126 0.000000 6.545789 2.505374 7.066201 6.715483 7.683446 3.722432 2.860812 2.448644 2.480664 4.874550 3.761812 1.419047 4.297038 1.399842 5.143159 0.000000 9.289114 1.476532 9.734410 9.594512 10.271654 4.112055 4.937871 5.161099 3.734711 7.505678 6.568596 2.477035 6.229511 4.319062 7.411491 2.919674 0.000000 10.632011 2.414466 11.048759 11.029008 11.523923 4.741247 6.115521 6.543351 4.769380 8.809857 7.969771 3.742077 7.281042 5.809370 8.557252 4.416401 1.525983 0.000000 2.906055 6.316837 3.670809 2.648723 4.374485 5.946268 3.487549 2.199633 4.689945 2.162203 1.095487 4.914325 3.938080 2.732323 3.466812 4.125853 7.035522 8.503374 0.000000 4.957831 5.030489 5.419462 6.211832 5.121309 2.669362 2.205054 3.491433 2.772738 3.394409 3.937990 4.182909 1.095341 4.697459 2.136483 4.965039 6.465650 7.327972 5.032912 0.000000 5.343207 4.668266 5.918047 5.087518 6.714795 5.351754 3.488426 2.184763 3.966433 4.091958 2.714712 3.440153 4.673477 1.094346 4.939510 2.170090 4.980962 6.504578 2.501014 5.645353 0.000000 2.932414 7.065522 3.501818 4.443219 2.738566 5.041598 3.475176 3.968817 4.696879 2.189653 3.457404 5.926660 2.181589 5.395811 1.093330 6.217496 8.385583 9.462402 4.348366 2.485084 6.009610 0.000000 7.435791 2.778912 7.934515 7.442305 8.640470 4.590202 3.954439 3.438415 3.466599 5.848150 4.643327 2.183613 5.390669 2.159902 6.210462 1.093649 2.597153 4.113720 4.822921 6.043785 2.493438 7.291382 0.000000 6.805586 3.646489 7.211674 7.889878 7.118264 1.013333 2.743300 4.179458 2.111451 5.064232 5.161783 3.346826 2.692349 4.908580 4.039239 4.577953 5.119228 5.674835 6.207740 2.048403 5.992687 4.530232 5.511387 0.000000 7.964813 2.208250 8.378569 8.828681 8.495299 1.017122 3.387278 4.565491 2.070219 6.123637 5.841080 2.556639 3.982047 4.784094 5.375356 3.973079 3.599091 3.954581 6.758451 3.652508 5.858498 6.054302 4.658839 1.754734 0.000000 9.258486 2.117666 9.879316 9.416169 10.246575 4.610926 5.125671 5.164359 4.068175 7.534321 6.517748 2.756373 6.460950 4.194745 7.561117 2.859658 1.108871 2.188126 6.886857 6.791590 4.728380 8.562824 2.355923 5.609540 4.206224 0.000000 9.270403 2.118129 9.549073 9.514138 10.380009 4.617528 5.131709 5.168422 4.073621 7.541252 6.521167 2.758863 6.471034 4.195859 7.570560 2.859167 1.108895 2.187903 6.890753 6.804754 4.727911 8.577291 2.350545 5.613394 4.212412 1.803239 0.000000 11.455765 3.385055 11.870188 11.744916 12.415392 5.822625 7.045505 7.328713 5.753394 9.665419 8.734281 4.608941 8.271647 6.442381 9.510139 5.045955 2.167624 1.104983 9.171790 8.377273 7.005761 10.448118 4.525056 6.768889 5.056747 2.532806 2.531749 0.000000 10.816260 2.671118 11.073917 11.331657 11.690298 4.656368 6.246285 6.803024 4.867176 8.978626 8.224614 4.014347 7.317898 6.191680 8.626976 4.839204 2.177409 1.103402 8.822279 7.270321 6.948811 9.484062 4.659083 5.520694 3.805439 3.106001 2.533218 1.790665 0.000000 10.807324 2.671936 11.359297 11.251040 11.574130 4.651684 6.242737 6.800997 4.864126 8.974099 8.222954 4.013725 7.310613 6.191607 8.620236 4.840080 2.177486 1.103392 8.820092 7.259833 6.949569 9.472655 4.661920 5.518704 3.800556 2.532844 3.105910 1.790639 1.791618 0.000000 2.361799 9.709443 1.001618 3.076616 2.977535 8.387719 6.214239 5.732713 7.593470 3.671679 4.477397 8.375665 5.594550 6.783922 4.350733 8.027761 10.723563 12.046437 4.453688 6.303355 6.774106 4.212786 8.872800 8.148994 9.359525 10.851258 10.524424 12.860519 12.072099 12.357442 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:18,17,14,15,13,16,11,8,10,7,12,9,6,3,4,5,2,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SOOO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s1;s8s10;s2s9;s7;s8;s10s13;s12s14;s2;s17;s11;s13;s14;s15;s16;s6;s6;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1784252 0.1490717 0.1374417 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= 9591 NPrTT= 48621 LenC2= 8105 LenP2D= 26027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1216.87316474843 -1217.07298713089 -0.199822382457 -1216.81873234083 0.254254790056 -1216.56537010806 0.253362232771 -1216.56532344168 0.000046666380 -1216.70244124568 -0.137117804000 -1215.61741298068 1.085028264996 -1214.06514163817 1.552271342518 -1217.31928804014 -3.254146401974 -1217.36998003970 -0.050691999558 -1217.11999844206 0.249981597640 -1217.50891974785 -0.388921305789 -1217.52159951613 -0.012679768279 -1217.52659859816 -0.004999082030 -1217.52694886553 -0.000350267372 -1217.52698770502 -0.000038839496 -1217.52700364363 -0.000015938608 -1217.52700621876 -0.000002575131 -1217.52700661528 -0.000000396518 -1217.52700687623 -0.000000260945 -1217.52700700755 -0.000000131329 -1217.52700709266 -0.000000085103 -1217.52700710724 -0.000000014581 -1217.52700710774 -0.000000000501 -1217.52700710779 -0.000000000053 -1217.52700710779 0.000000000007 -1217.52700711 26 1.212623051764e+03 -5.633912121711e+03 1.816515637209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 Requested convergence on RMS density matrix=1.00D-08 within 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 1.02D+03 1.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 3.04D+02 4.49D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 1.12D+00 1.98D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.56D-03 8.18D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 4.63D-07 4.85D-05. 16 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 4.40D-11 9.68D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 8.28D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.109 8.451 181.501 -0.381 0.184 97.427 598.827 32.649 482.228 -16.601 1.175 198.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2040.600S Fri Dec 1 01:19:18 2017 -88.31214 -18.80776 -18.79389 -18.77666 -18.77630 -14.01981 -9.97328 -9.97280 -9.96607 -9.96212 -9.93631 -9.93565 -9.93469 -9.93218 -9.93098 -9.92276 -9.91335 -9.90842 -7.90268 -5.92229 -5.92132 -5.91981 -0.99482 -0.98230 -0.90910 -0.89192 -0.85721 -0.81075 -0.76756 -0.72375 -0.71943 -0.69293 -0.67031 -0.63802 -0.60016 -0.58349 -0.55798 -0.55249 -0.50889 -0.49796 -0.49513 -0.47151 -0.46339 -0.44675 -0.44548 -0.43684 -0.41702 -0.40955 -0.40366 -0.39321 -0.38269 -0.37480 -0.36732 -0.36294 -0.35935 -0.35199 -0.33869 -0.33024 -0.32381 -0.30019 -0.29548 -0.28349 -0.27765 -0.26739 -0.25732 -0.25048 -0.24697 -0.23851 -0.22698 -0.17256 -0.11315 -0.08671 -0.06757 -0.03192 -0.01307 0.00554 0.01838 0.02777 0.04415 0.05548 0.05947 0.07036 0.08066 0.09921 0.10635 0.11195 0.12512 0.12961 0.14429 0.14818 0.15593 0.15660 0.16938 0.17079 0.17957 0.18667 0.20041 0.21373 0.22333 0.23333 0.23567 0.24323 0.25502 0.25818 0.26436 0.27411 0.28787 0.29330 0.29902 0.30466 0.31873 0.32464 0.33555 0.34054 0.34706 0.35527 0.36320 0.36437 0.37316 0.38714 0.38950 0.39374 0.39865 0.40310 0.40917 0.41712 0.42703 0.42987 0.44946 0.45532 0.47239 0.49032 0.49902 0.50290 0.51245 0.52371 0.53958 0.55796 0.58175 0.58846 0.60024 0.60781 0.61774 0.62417 0.62838 0.64868 0.65584 0.70776 0.71859 0.72320 0.74208 0.76016 0.77437 0.78628 0.80019 0.80688 0.81150 0.82117 0.82666 0.85180 0.86371 0.86902 0.88691 0.90942 0.94109 0.95548 0.97480 0.98265 0.99127 1.01997 1.02827 1.05480 1.06510 1.06797 1.07117 1.08256 1.09132 1.13649 1.16597 1.18472 1.21102 1.24761 1.26638 1.28559 1.29845 1.32780 1.39736 1.40458 1.41867 1.50152 1.60023 1.79078 5.01812 5.05778 5.09251 7.32634 22.23985 22.45820 22.48673 22.55554 22.56991 22.59418 22.61178 22.66370 22.70864 22.73321 22.75757 22.78197 31.48790 41.36119 41.41732 41.45762 41.55159 191.56073 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.982893 -0.306320 -0.569722 -0.509085 -0.510062 -0.683111 0.290319 0.459905 0.118136 -0.085875 -0.424852 0.212831 -0.343158 -0.512003 -0.280967 -0.338647 -0.235698 -0.687660 0.290577 0.213823 0.246773 0.280445 0.247624 0.315158 0.345764 0.213616 0.213268 0.214748 0.231354 0.231364 0.378562 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 16 17 18 S O O O O N C C C C C C C C C C C C 0.982893 -0.306320 -0.191160 -0.509085 -0.510062 -0.022189 0.290319 0.459905 0.118136 -0.085875 -0.134276 0.212831 -0.129335 -0.265230 -0.000522 -0.091023 0.191186 -0.010195 0.00000 -3.25193067e+00 4.13763794e-01 5.46089963e-01 3.28109312e+02 8.45108911e+00 1.81500693e+02 -3.80859268e-01 1.83850144e-01 9.74265268e+01 -10.1801 -7.6119 -3.5134 -0.0019 -0.0009 -0.0006 23.9669 30.9988 64.2003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6582 30.8893 64.1843 85.8135 99.0527 114.5330 134.2719 136.4858 163.5364 187.5860 221.1129 239.5616 248.3852 267.3480 294.5064 310.5858 318.9559 327.1701 337.0077 366.9691 381.3043 426.5445 429.6107 486.8966 498.9311 517.0734 520.2891 543.8371 554.8412 600.4509 621.2073 676.6718 702.7841 735.4960 764.9068 787.9402 818.1157 823.6098 826.6454 837.4481 874.3391 912.3971 931.3516 940.4801 953.1824 964.1212 1038.7040 1045.0081 1057.9695 1100.0576 1114.0431 1127.1990 1136.5309 1162.6935 1209.2594 1230.7798 1260.1684 1265.1150 1284.5836 1362.9320 1369.8011 1399.1115 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