Gaussian 09 GINC-KIMIK2064 CBGUSER 000050946 EM64L-G09RevD.01 16-May-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 258.1863999999998 0 1 AuxInfo=1/0/N:17,18,15,13,12,14,11,10,9,8,16,7,6,3,4,5,2,1/E:(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOO1O1OO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s9s10;s8;s10s12;s2;s14;s5s6s9;s15;s5;s11;s12;s13;s14;s14;s15;s15;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27173.inp" -scrdir="/scratch/" chk=000050946.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050946 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 3 4 7 8 10 14 16 18 16 29 30 9 12 11 16 11 13 19 13 20 21 15 22 23 17 24 25 26 27 28 31 32 33 1.4546 1.4548 1.7077 1.751 1.361 1.4268 1.3673 1.4316 1.2367 1.0273 1.0274 1.3948 1.3948 1.3949 1.457 1.3949 1.3949 1.0868 1.395 1.0863 1.0866 1.521 1.0979 1.0962 1.5181 1.0967 1.0965 1.0946 1.0944 1.0947 1.094 1.0941 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 3 4 4 7 10 16 1 1 29 1 1 9 8 8 11 2 2 11 9 9 10 8 8 13 10 10 12 2 2 2 15 15 22 14 14 14 17 17 24 5 5 6 15 15 15 26 26 27 5 5 5 31 31 32 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 7 8 7 8 8 14 18 29 30 30 9 12 12 11 16 16 11 13 13 10 19 19 13 20 20 12 21 21 15 22 23 22 23 23 17 24 25 24 25 25 6 9 9 26 27 28 27 28 28 31 32 33 32 33 33 119.9895 108.9518 108.2083 108.8355 108.3324 100.823 117.0769 116.7619 117.7006 117.6624 113.887 121.3755 118.6217 120.0028 120.0015 121.5614 118.4371 120.022 119.9749 120.0031 119.9964 118.3427 121.6389 120.0033 121.479 118.5161 119.9928 120.3156 119.6915 108.8594 111.5154 109.0219 107.8534 110.11 109.4681 111.8346 109.6281 109.5882 109.8042 109.8766 105.9372 124.1874 111.4748 124.3378 111.0433 110.2727 110.9978 108.0512 108.3073 108.0598 110.18 110.1188 108.1481 110.7042 108.8269 108.8016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 14 14 10 10 10 18 18 16 16 16 1 1 12 12 1 1 9 9 8 8 16 16 8 8 11 11 2 2 13 13 2 2 11 11 8 8 20 20 2 2 2 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 14 14 14 16 16 18 18 18 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 29 30 29 30 29 30 9 12 9 12 9 12 11 13 15 22 23 6 9 31 32 33 11 16 11 16 13 20 13 20 10 19 10 19 5 6 5 6 9 19 9 19 12 21 12 21 10 21 10 21 17 24 25 17 24 25 17 24 25 26 27 28 26 27 28 26 27 28 -4.7513 137.582 -137.2464 5.0869 108.9528 -108.7139 -155.6987 24.2678 -24.1454 155.8211 90.0355 -89.9979 30.0151 -149.9915 150.8486 31.9735 -89.0138 0.017 -179.9373 60.9319 -61.4647 179.7666 179.96 0.0166 -0.006 -179.9494 -179.9501 0.5154 0.0169 -179.5176 0.0002 178.3216 179.9453 -1.7332 -90.1061 89.9396 89.9496 -90.0046 179.9882 1.7235 -0.0052 -178.2699 -179.9774 -0.0961 0.016 179.8973 -0.0219 -179.9039 179.5263 -0.3557 -179.3849 -57.3523 58.5184 -58.2411 63.7916 179.6622 61.1528 -176.8146 -60.9439 60.4802 -179.7813 -60.0614 -61.4514 58.2871 178.007 -177.5885 -57.85 61.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8812 LenP2D= 27900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00334 0.00461 0.00522 0.00627 0.00909 0.01311 0.01800 0.01930 0.02020 0.02149 0.02154 0.02156 0.02159 0.02170 0.02233 0.02650 0.03435 0.03772 0.04655 0.04962 0.05486 0.05542 0.05656 0.05715 0.07094 0.08200 0.10311 0.10460 0.11049 0.11215 0.11567 0.12060 0.12448 0.12747 0.13627 0.14815 0.15480 0.15841 0.15921 0.15983 0.15999 0.16012 0.16017 0.16169 0.16211 0.16577 0.20649 0.21564 0.21919 0.22012 0.22573 0.23368 0.23603 0.24914 0.24937 0.25099 0.26048 0.26648 0.27665 0.30206 0.30586 0.31413 0.33756 0.34005 0.34065 0.34085 0.34228 0.34277 0.34299 0.34332 0.34410 0.34574 0.35185 0.35220 0.35237 0.36399 0.38928 0.40418 0.41292 0.42459 0.42801 0.43267 0.45732 0.46372 0.46525 0.46555 0.50526 0.53267 0.53970 0.75035 0.87877 0.88672 RFO step: Lambda=-4.36695948D-08. 1 2 0.00060631 0.00000027 0.00000018 0.00000012 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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.07434 3.08040 3.43935 3.59342 2.62758 2.80187 2.63985 2.80997 2.36354 1.94936 1.94974 2.66889 2.65921 2.68039 2.83061 2.67494 2.68306 2.06561 2.65247 2.06928 2.06638 2.88994 2.09636 2.09684 2.91881 2.08947 2.08957 2.09010 2.08605 2.09037 2.08070 2.08293 2.07875 2.06719 1.81747 1.86607 1.99436 1.93384 1.75438 2.06706 2.03814 1.91117 1.90072 2.02482 2.16747 1.98365 2.12876 2.06381 2.19253 2.02660 2.17163 2.01662 2.09493 2.10119 2.05004 2.13195 2.08355 2.07890 2.12051 2.09377 2.07343 2.11591 1.86731 1.90677 1.90703 1.94059 1.94056 1.90097 1.94537 1.89923 1.90089 1.92425 1.92542 1.86671 2.15747 1.95298 2.17178 1.94487 1.92971 1.94642 1.87900 1.88238 1.87861 1.91772 1.86300 1.85611 1.93948 1.93917 1.94484 0.85479 3.08553 -1.42657 0.80417 2.78526 -1.26718 -2.95119 0.10433 -0.67535 2.38017 1.43963 -1.78804 0.01789 -3.11985 3.13322 1.03073 -1.04738 -0.28713 2.89940 0.42933 -1.67542 2.52962 3.02882 -0.08771 -0.01982 -3.13635 -3.06062 0.05809 -0.00294 3.11576 0.02731 -3.10860 -3.13697 0.01030 -0.58714 2.59983 2.57904 -0.51718 3.13308 -0.01446 -0.01252 3.12312 3.12718 -0.00070 -0.01074 -3.13863 0.01836 -3.13728 -3.09979 0.02776 -3.13223 -1.00648 1.02262 -1.05146 1.07429 3.10339 1.06989 -3.08754 -1.05844 1.05143 3.14045 -1.05319 -1.05975 1.02926 3.11881 -3.11766 -1.02864 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0.00004 -0.00002 0.00001 0.00003 0.00005 0.00065 0.00011 0.00071 0.00006 0.00066 0.00034 0.00022 0.00031 0.00019 0.00032 0.00020 0.00041 0.00026 -0.00042 -0.00046 -0.00045 -0.00021 -0.00017 -0.00047 -0.00041 -0.00044 -0.00025 -0.00041 -0.00013 -0.00028 0.00019 0.00012 0.00008 0.00000 0.00005 -0.00007 0.00018 0.00007 0.00020 0.00024 0.00005 0.00009 -0.00007 0.00005 0.00008 0.00020 0.00001 0.00004 -0.00013 -0.00009 0.00005 0.00002 0.00013 0.00009 -0.00035 -0.00032 -0.00033 -0.00030 -0.00028 -0.00029 -0.00040 -0.00038 -0.00039 -0.00012 -0.00012 -0.00011 -0.00016 -0.00015 -0.00015 -0.00017 -0.00017 -0.00016 0.00002 -0.00002 -0.00028 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00002 0.00007 -0.00008 0.00008 -0.00014 0.00005 0.00020 0.00027 0.00047 0.00004 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-0.00004 -0.00008 0.00002 -0.00006 -0.00003 -0.00013 -0.00015 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00012 -0.00002 0.00001 -0.00010 0.00025 -0.00004 0.00007 0.00043 0.00061 0.00063 0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00008 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 -0.00113 0.00041 -0.00105 0.00049 -0.00110 0.00044 0.00018 0.00005 0.00011 -0.00002 0.00021 0.00008 0.00053 0.00058 -0.00053 -0.00057 -0.00057 -0.00023 -0.00024 -0.00062 -0.00058 -0.00059 -0.00023 -0.00043 -0.00009 -0.00029 0.00018 0.00012 0.00006 0.00000 0.00005 -0.00008 0.00022 0.00010 0.00054 0.00053 0.00035 0.00034 0.00008 0.00021 0.00003 0.00016 -0.00011 -0.00010 -0.00007 -0.00005 0.00002 0.00001 0.00009 0.00007 -0.00039 -0.00037 -0.00036 -0.00034 -0.00031 -0.00030 -0.00037 -0.00035 -0.00034 -0.00027 -0.00027 -0.00027 -0.00030 -0.00031 -0.00030 -0.00031 -0.00032 -0.00031 3.07435 3.08043 3.43857 3.59341 2.62754 2.80179 2.63986 2.80991 2.36351 1.94922 1.94959 2.66891 2.65921 2.68036 2.83062 2.67494 2.68305 2.06562 2.65247 2.06929 2.06638 2.88995 2.09636 2.09685 2.91879 2.08947 2.08957 2.09010 2.08604 2.09037 2.08070 2.08294 2.07875 2.06721 1.81735 1.86605 1.99437 1.93375 1.75463 2.06702 2.03821 1.91160 1.90133 2.02544 2.16751 1.98362 2.12873 2.06383 2.19249 2.02662 2.17158 2.01666 2.09494 2.10118 2.05007 2.13193 2.08356 2.07889 2.12050 2.09376 2.07345 2.11590 1.86731 1.90681 1.90702 1.94061 1.94053 1.90095 1.94535 1.89926 1.90087 1.92426 1.92542 1.86672 2.15751 1.95290 2.17183 1.94488 1.92971 1.94641 1.87899 1.88238 1.87862 1.91774 1.86296 1.85617 1.93946 1.93916 1.94484 0.85366 3.08594 -1.42762 0.80466 2.78416 -1.26674 -2.95101 0.10438 -0.67525 2.38015 1.43984 -1.78795 0.01842 -3.11928 3.13268 1.03016 -1.04795 -0.28736 2.89916 0.42871 -1.67600 2.52903 3.02859 -0.08814 -0.01991 -3.13664 -3.06044 0.05821 -0.00289 3.11576 0.02736 -3.10868 -3.13674 0.01040 -0.58660 2.60036 2.57939 -0.51684 3.13317 -0.01425 -0.01249 3.12328 3.12707 -0.00081 -0.01081 -3.13868 0.01838 -3.13727 -3.09970 0.02783 -3.13262 -1.00685 1.02226 -1.05179 1.07398 3.10309 1.06952 -3.08789 -1.05879 1.05117 3.14018 -1.05345 -1.06005 1.02895 3.11851 -3.11797 -1.02896 1.06059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.002279 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.842620e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 15 17 17 17 18 18 18 3 4 7 8 10 14 16 18 16 29 30 9 12 11 16 11 13 19 13 20 21 15 22 23 17 24 25 26 27 28 31 32 33 1.6269 1.6301 1.82 1.9016 1.3905 1.4827 1.3969 1.487 1.2507 1.0316 1.0318 1.4123 1.4072 1.4184 1.4979 1.4155 1.4198 1.0931 1.4036 1.095 1.0935 1.5293 1.1093 1.1096 1.5446 1.1057 1.1058 1.106 1.1039 1.1062 1.1011 1.1022 1.1 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 3 3 4 4 7 10 16 1 1 29 1 1 9 8 8 11 2 2 11 9 9 10 8 8 13 10 10 12 2 2 2 15 15 22 14 14 14 17 17 24 5 5 6 15 15 15 26 26 27 5 5 5 31 31 32 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 7 8 7 8 8 14 18 29 30 30 9 12 12 11 16 16 11 13 13 10 19 19 13 20 20 12 21 21 15 22 23 22 23 23 17 24 25 24 25 25 6 9 9 26 27 28 27 28 28 31 32 33 32 33 33 118.4415 104.1331 106.9182 114.2686 110.801 100.5184 118.4336 116.7769 109.502 108.9031 116.0135 124.1868 113.6545 121.9691 118.2473 125.6227 116.1157 124.4251 115.544 120.0305 120.3892 117.4584 122.1515 119.3784 119.1121 121.4961 119.964 118.7985 121.2327 106.9891 109.2498 109.2645 111.1877 111.1858 108.9178 111.4613 108.8176 108.9132 110.2517 110.3186 106.9548 123.6141 111.8976 124.4341 111.4331 110.5641 111.5216 107.6587 107.8524 107.6367 109.877 106.742 106.3475 111.1241 111.1062 111.4312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 7 7 14 14 10 10 10 18 18 16 16 16 1 1 12 12 1 1 9 9 8 8 16 16 8 8 11 11 2 2 13 13 2 2 11 11 8 8 20 20 2 2 2 22 22 22 23 23 23 14 14 14 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 14 14 14 16 16 18 18 18 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 29 30 29 30 29 30 9 12 9 12 9 12 11 13 15 22 23 6 9 31 32 33 11 16 11 16 13 20 13 20 10 19 10 19 5 6 5 6 9 19 9 19 12 21 12 21 10 21 10 21 17 24 25 17 24 25 17 24 25 26 27 28 26 27 28 26 27 48.9757 176.7879 -81.7366 46.0757 159.5835 -72.6043 -169.0908 5.9778 -38.695 136.3736 82.4845 -102.4469 1.025 -178.7544 179.5201 59.0565 -60.0104 -16.4512 166.1236 24.599 -95.9943 144.9363 173.5386 -5.0256 -1.1357 -179.6998 -175.3604 3.3284 -0.1687 178.52 1.5648 -178.1099 -179.7351 0.5903 -33.6407 148.9592 147.768 -29.6322 179.5124 -0.8285 -0.7174 178.9416 179.1745 -0.0403 -0.6154 -179.8301 1.0517 -179.753 -177.6047 1.5905 -179.4635 -57.6671 58.5917 -60.2441 61.5522 177.811 61.3004 -176.9032 -60.6444 60.2427 179.9345 -60.3432 -60.7193 58.9725 178.6948 -178.6286 -58.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:17,18,15,13,12,14,11,10,9,8,16,7,6,3,4,5,2,1/E:(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOO1O1OO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s9s10;s8;s10s12;s2;s14;s5s6s9;s15;s5;s11;s12;s13;s14;s14;s15;s15;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901270 0.000000 1.454612 6.484552 0.000000 1.454759 6.526197 2.519456 0.000000 3.571568 5.425173 5.015509 3.219521 0.000000 3.598235 5.543966 4.805354 2.728286 2.302012 0.000000 1.707719 6.444597 2.577928 2.576193 3.525683 4.500804 0.000000 1.750953 4.150677 2.602584 2.604709 3.203099 3.282336 2.665539 0.000000 2.748497 3.658679 3.862806 2.989370 2.334682 2.384336 3.472996 1.394770 0.000000 4.540359 1.360960 5.165932 5.201242 4.398603 4.515656 5.142786 2.789717 2.416027 0.000000 4.040932 2.386991 4.987850 4.367004 3.161379 3.239348 4.661942 2.415954 1.394912 1.394925 0.000000 2.711291 3.658282 2.929419 3.842663 4.428558 4.546527 3.437836 1.394805 2.415877 2.415973 2.789720 0.000000 4.015788 2.386368 4.305664 4.990118 4.915057 5.047805 4.635955 2.416053 2.789802 1.394861 2.416063 1.394966 0.000000 6.679964 1.426804 7.380303 7.039651 5.686294 5.520054 7.341435 4.965704 4.153598 2.378184 2.783991 4.750142 3.614147 0.000000 8.009281 2.398401 8.563437 8.423155 7.206957 6.929349 8.722940 6.286787 5.601286 3.609441 4.257464 5.867423 4.601919 1.521029 0.000000 3.079437 4.837094 4.417555 2.643516 1.367271 1.236740 3.683636 2.489059 1.456965 3.736136 2.450326 3.761562 4.246411 5.034508 6.521409 0.000000 9.021357 3.755093 9.656062 9.236935 7.877798 7.393114 9.807682 7.352408 6.493598 4.837739 5.180620 7.115038 5.940978 2.517114 1.518121 7.175499 0.000000 4.532236 6.716376 5.975025 3.808629 1.431591 2.718824 4.400201 4.506783 3.662887 5.760157 4.455376 5.799883 6.330479 6.804331 8.308983 2.383617 8.806087 0.000000 4.885244 2.658210 5.942472 4.975361 3.195252 3.257158 5.433563 3.389203 2.136885 2.171953 1.086785 3.875919 3.411524 2.526002 4.036681 2.625023 4.705227 4.284729 0.000000 2.866601 4.522181 2.567602 4.185564 5.263737 5.387814 3.508516 2.169778 3.410001 3.390168 3.875739 1.086300 2.138423 5.693386 6.692268 4.654756 7.993934 6.589604 4.961998 0.000000 4.862551 2.634328 4.910884 5.941610 5.970925 6.116067 5.416176 3.398622 3.876367 2.157858 3.402854 2.151317 1.086578 3.960553 4.634134 5.332982 6.074919 7.393642 4.316282 2.451816 0.000000 6.329883 2.095259 7.030290 6.520745 5.426064 4.843661 7.197548 4.704409 3.824057 2.531622 2.600323 4.666842 3.730614 1.097879 2.131383 4.573990 2.719373 6.471002 2.305595 5.635794 4.230556 0.000000 6.974629 2.063217 7.841263 7.249449 5.411450 5.526610 7.454213 5.300797 4.307365 2.876852 2.939660 5.266241 4.221623 1.096166 2.159079 4.980107 2.776661 6.422413 2.355393 6.265255 4.668726 1.791396 0.000000 7.964942 2.628837 8.341490 8.450197 7.644274 7.183358 8.808267 6.278533 5.788652 3.711202 4.548033 5.701719 4.436723 2.153375 1.096718 6.826308 2.153061 8.809748 4.544493 6.412629 4.308725 2.482098 3.063677 0.000000 8.515641 2.637280 9.063745 9.045672 7.662134 7.668441 9.060106 6.766710 6.143266 3.986378 4.773947 6.236174 4.892882 2.152719 1.096521 7.123952 2.153833 8.798064 4.586608 7.008416 4.778680 3.044671 2.495297 1.750875 0.000000 8.787653 4.084656 9.411942 8.870760 7.717075 6.928685 9.722257 7.202460 6.314277 4.942075 5.113074 7.082163 6.035702 2.784016 2.167101 6.886369 1.094636 8.575283 4.621658 7.973513 6.274931 2.531116 3.152368 2.512333 3.070644 0.000000 9.965878 4.550456 10.518676 10.231101 8.954462 8.448138 10.769976 8.285750 7.503093 5.712228 6.187360 7.937320 6.707242 3.465988 2.157275 8.239013 1.094431 9.898569 5.771066 8.751697 6.699047 3.721351 3.772832 2.480508 2.478746 1.771568 0.000000 9.292582 4.088123 10.063043 9.442791 7.729546 7.431476 9.950234 7.633868 6.640806 5.151891 5.313403 7.522390 6.381091 2.780081 2.166609 7.180169 1.094737 8.557175 4.658328 8.464486 6.609956 3.087405 2.590129 3.069954 2.515391 1.774684 1.771745 0.000000 2.366960 6.966373 2.699837 3.407427 4.508206 5.502187 1.027254 3.334871 4.321911 5.698156 5.417874 3.773072 4.991170 7.987373 9.305330 4.681447 10.476318 5.370372 6.257231 3.562119 5.612394 7.914888 8.146022 9.332124 9.573903 10.441953 11.398472 10.658085 0.000000 2.366632 6.988076 3.410194 2.696952 3.193565 4.422358 1.027397 3.332806 3.815593 5.715491 5.033753 4.293543 5.405214 7.769415 9.212346 3.651282 10.209660 3.787526 5.646689 4.487120 6.252572 7.606129 7.757366 9.393779 9.557113 10.108007 11.212995 10.257737 1.722071 0.000000 5.307253 6.761610 6.732328 4.493432 2.080138 2.717452 5.378946 5.080239 4.020845 5.949043 4.577946 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4.650663 6.951660 4.658953 2.522647 3.091663 0.000000 8.622538 2.635457 9.144481 9.422517 8.230452 7.203052 9.092386 6.727127 6.156126 3.962916 4.786595 6.190389 4.845623 2.158159 1.105752 7.138802 2.189631 9.475327 4.649625 6.994995 4.690192 3.092642 2.518275 1.777174 0.000000 9.553191 4.159458 10.372049 9.855929 8.580154 6.805145 10.260509 7.730726 6.757463 5.205140 5.393604 7.617463 6.455496 2.814678 2.203974 7.271037 1.106033 9.497628 4.737176 8.584208 6.642581 2.628795 3.194504 2.554813 3.116283 0.000000 10.502322 4.608899 11.176457 11.025801 9.718872 8.189270 11.087893 8.614564 7.791578 5.885453 6.376030 8.277315 6.977258 3.499307 2.191360 8.485865 1.103888 10.758807 5.879709 9.160991 6.928665 3.818392 3.825211 2.529521 2.530339 1.783987 0.000000 9.604670 4.167182 10.473107 10.089837 8.434808 6.929432 10.004600 7.749359 6.762970 5.216357 5.398225 7.643049 6.475943 2.816877 2.205197 7.269398 1.106175 9.399254 4.736936 8.621689 6.666935 3.183571 2.640629 3.116541 2.557670 1.788038 1.783852 0.000000 2.372792 7.719446 2.825349 3.282099 3.750436 5.937195 1.031554 3.762475 4.626476 6.379292 5.900459 4.469630 5.761906 8.633553 10.009404 4.757654 11.119692 4.432957 6.679414 4.288762 6.499774 8.737218 8.395608 10.326855 10.050971 11.276606 12.088805 11.024602 0.000000 2.365110 6.821854 3.609299 3.020777 2.157401 4.427298 1.031759 3.100659 3.460377 5.500404 4.736679 4.172874 5.261631 7.504845 8.947283 3.286294 9.905776 2.975675 5.335363 4.432105 6.176908 7.563229 7.134880 9.386286 9.055139 10.023107 10.921896 9.713123 1.749918 0.000000 4.852599 7.387990 6.468695 4.119517 2.129964 2.357356 4.838874 4.868687 4.025067 6.308160 4.938503 6.252130 6.865225 7.355756 8.854533 2.546118 9.277846 1.101056 4.759833 6.983353 7.958252 6.958024 6.895227 9.382824 9.336329 9.028642 10.381389 8.980301 5.498020 3.974245 0.000000 3.782548 7.861191 5.284981 2.769338 2.090525 3.335984 3.878886 4.476987 4.147793 6.601636 5.396134 5.867873 6.797805 8.142077 9.670545 2.977918 10.318013 1.102241 5.562899 6.356936 7.859036 7.771654 7.832320 10.065479 10.113188 10.098863 11.411384 10.147419 4.311130 3.199029 1.817146 0.000000 4.496570 8.008222 6.029147 4.067124 2.083730 3.689584 3.864409 4.930714 4.467942 6.817233 5.590246 6.285129 7.110185 8.198494 9.702746 3.272582 10.279942 1.100028 5.658655 6.836404 8.166138 8.006004 7.661737 10.271190 10.010280 10.193356 11.368383 9.929365 4.333413 2.889619 1.815127 1.819629 0.000000 0.6615538 0.1902267 0.1558601 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8682 LenP2D= 27293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.04507434171 -1254.83483251516 0.210241826548 -1255.37679608965 -0.541963574487 -1255.39782377193 -0.021027682282 -1255.64665338596 -0.248829614035 -1255.68906855004 -0.042415164081 -1255.70094048676 -0.011871936717 -1255.70231001239 -0.001369525628 -1255.70238282762 -0.000072815227 -1255.70239010189 -0.000007274276 -1255.70239122973 -0.000001127839 -1255.70231519594 0.000076033795 -1255.70231530191 -0.000000105972 -1255.70231547428 -0.000000172374 -1255.70231567725 -0.000000202966 -1255.70231569603 -0.000000018781 -1255.70231569685 -0.000000000827 -1255.70231569699 -0.000000000136 -1255.70231569698 0.000000000010 -1255.70231569702 -0.000000000044 -1255.70231570 20 1.252933655143e+03 -6.025016770564e+03 1.979720517117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26390292e+00 6.80696524e-01 -1.82006151e+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 30 31 32 33 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050460138 0.009250179 -0.097882548 0.009384574 -0.029848757 -0.007993452 -0.034647232 -0.158822393 0.057342983 -0.054938963 0.138759236 0.080501134 0.005059258 -0.013509254 -0.023296567 0.004935259 0.017211487 0.014863592 -0.030296134 0.000800780 -0.043206350 0.040827389 -0.003408928 -0.004624847 0.006504474 -0.010139290 -0.006481099 -0.004937666 0.007081793 0.000896763 -0.008478211 0.010460235 0.001922513 0.003497311 -0.008075890 -0.003406687 -0.000293061 -0.014531160 -0.003745476 0.020466636 0.014047991 0.006581476 0.000961196 -0.007401042 -0.005789211 -0.008193371 0.010772162 0.014583905 0.002781437 0.003101096 0.001361594 -0.012376391 0.019085310 -0.000351163 0.002768051 0.003019780 -0.000082208 -0.005202577 -0.003494083 0.002809003 0.004691257 -0.002650266 -0.000789287 -0.006559632 0.002548121 0.004619996 0.000297647 0.009067242 -0.003189665 -0.002451819 -0.005111796 0.003678722 0.001707350 -0.001706720 -0.006331389 -0.001629844 0.003145926 0.006787104 0.006001615 -0.000537245 0.001497483 0.001290232 0.006848852 -0.003099706 0.004125433 -0.000094591 0.003707980 0.005480203 -0.000026478 0.003245583 0.001076346 0.005257653 0.005498481 -0.003469539 0.001514506 0.006886347 0.001158635 -0.002614457 -0.006515004 0.158822393 0.028548922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.79064886664 -1255.79066583769 -0.000016971043 -1255.79066490251 0.000000935177 -1255.79066595127 -0.000001048763 -1255.79066597426 -0.000000022983 -1255.79066597557 -0.000000001311 -1255.79066597644 -0.000000000873 -1255.79066597653 -0.000000000089 -1255.79066597654 -0.000000000014 -1255.79066597654 0.000000000008 -1255.79066598 10 1.250792944355e+03 -5.922574237799e+03 1.930071660984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O O V V V V V V V V V V V V V V V V V V V 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0.58116 0.90889 0.94042 0.78961 0.07788 0.18791 0.25846 1.17438 0.81403 0.75699 0.54366 0.92736 0.94882 0.74063 -0.03413 0.11979 0.21668 1.17436 0.81407 0.75260 0.56458 0.91928 0.93243 0.76950 0.06530 0.14697 0.23321 1.17444 0.81414 0.74897 0.62283 0.84830 0.76455 0.96349 0.05596 0.08128 0.18816 1.17427 0.81425 0.72457 0.61855 0.84014 0.88951 0.93848 0.05757 0.12494 0.21126 1.17459 0.81377 0.80120 0.25582 0.78837 0.90666 0.75390 0.09128 0.10238 0.12972 1.17424 0.81441 0.72380 0.68680 0.90137 0.88267 0.92129 0.19844 0.16123 0.21121 1.17436 0.81429 0.74977 0.69441 0.86272 0.78888 0.97887 0.14524 0.11422 0.19297 0.50979 0.19786 0.50295 0.19392 0.50922 0.22126 0.51364 0.27140 0.51401 0.27625 0.51154 0.26619 0.51173 0.26739 0.50998 0.27663 0.51022 0.25893 0.51007 0.27855 0.48621 0.17710 0.48095 0.16819 0.50585 0.22801 0.50662 0.21859 0.51299 0.26161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.949906 -0.256440 -0.540653 -0.527634 -0.315838 -0.235299 -0.722663 -0.223267 0.376702 0.376686 -0.478763 -0.208217 -0.372306 -0.262141 -0.393530 0.182316 -0.675457 -0.515740 0.292354 0.303134 0.269524 0.214956 0.209742 0.222266 0.220878 0.213386 0.230849 0.211380 0.336684 0.350857 0.266138 0.274791 0.225401 0.00000 1.53387866e+00 1.12944851e+00 -1.27961556e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8987 2.8708 -3.2525 5.8327 -99.1377 -116.8127 -117.5487 -12.2316 15.3000 -4.2070 12.0286 -5.6463 -6.3823 -12.2316 15.3000 -4.2070 106.7754 18.8677 11.6664 14.7844 75.6587 -54.9508 13.9155 9.0790 -11.7982 3.9833 -6167.4704 -1764.1665 -375.6766 -171.7080 95.7710 -244.5684 -31.2849 -197.3700 -13.0438 -1435.3752 -1142.0879 -366.5985 6.6818 -45.3918 -24.1384 0 -1255.790666 4.957E-9 2.03E-5 8.9429936,-4.1979195,-4.7450741,-9.0939121,11.3751989,-3.1277906 C01 [X(C11H15N1O5S1)] 1.5338787 1.1294485 -1.2796156 @ 0.000030898 -0.000018410 -0.000119123 -0.000006299 0.000006667 0.000002879 -0.000005831 0.000016248 -0.000003854 -0.000002281 0.000031352 0.000030301 -0.000010472 0.000012427 -0.000002454 -0.000007531 -0.000017728 -0.000016893 -0.000061669 0.000038837 0.000084170 -0.000044837 0.000004376 0.000004380 0.000019552 -0.000005155 0.000009697 0.000008884 -0.000005876 -0.000005636 -0.000011703 0.000004362 0.000006559 -0.000001423 0.000002925 0.000002216 -0.000000746 0.000002426 0.000007172 -0.000009742 -0.000004292 0.000006312 -0.000000843 -0.000007757 0.000007120 0.000016122 0.000024873 0.000002977 -0.000000075 -0.000003097 -0.000000012 0.000014563 -0.000010265 -0.000015289 0.000004246 -0.000000803 -0.000002618 -0.000002498 0.000002191 0.000003519 -0.000003993 0.000000052 0.000004060 0.000001205 -0.000001419 -0.000000401 -0.000000475 -0.000005940 0.000000849 -0.000000012 -0.000001315 0.000002269 -0.000001796 -0.000003251 0.000004684 -0.000000576 -0.000003436 -0.000000446 -0.000001996 -0.000005715 0.000005178 0.000002163 -0.000008331 0.000001521 0.000043504 -0.000018347 -0.000000817 0.000029099 -0.000037932 -0.000005122 0.000000451 0.000003297 -0.000005706 0.000001895 0.000007350 -0.000004566 0.000002216 0.000001686 -0.000002929 258.1863999999998 AuxInfo=1/0/N:17,18,15,13,12,14,11,10,9,8,16,7,6,3,4,5,2,1/E:(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOO1O1OO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s9s10;s8;s10s12;s2;s14;s5s6s9;s15;s5;s11;s12;s13;s14;s14;s15;s15;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000050946 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1863999999998 0 1 AuxInfo=1/0/N:17,18,15,13,12,14,11,10,9,8,16,7,6,3,4,5,2,1/E:(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOO1O1OO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s9s10;s8;s10s12;s2;s14;s5s6s9;s15;s5;s11;s12;s13;s14;s14;s15;s15;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6058.inp" -scrdir="/scratch/" chk=000050946-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 000050946 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000040 0.033950 0.012995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.242558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.9189896434 218 504 218 72 72 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:17,18,15,13,12,14,11,10,9,8,16,7,6,3,4,5,2,1/E:(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOO1O1OO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s9s10;s8;s10s12;s2;s14;s5s6s9;s15;s5;s11;s12;s13;s14;s14;s15;s15;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.077829 0.000000 1.626869 6.600955 0.000000 1.630077 6.860492 2.798190 0.000000 2.991970 6.047744 4.607366 2.873309 0.000000 4.510181 5.245267 6.018928 4.108405 2.334581 0.000000 1.820028 6.769705 2.721247 2.899731 2.911118 5.028048 0.000000 1.901556 4.190765 2.839564 2.911118 2.931610 3.684914 2.862165 0.000000 2.937444 3.760347 4.171118 3.409853 2.399149 2.434488 3.631130 1.412314 0.000000 4.695552 1.390455 5.309433 5.502767 4.799969 4.299445 5.427472 2.803187 2.459045 0.000000 4.228124 2.482423 5.240079 4.750990 3.616846 2.899693 4.892053 2.429541 1.418403 1.415516 0.000000 2.782683 3.674794 2.955419 4.012381 4.307184 4.867396 3.699843 1.407193 2.465629 2.444741 2.829321 0.000000 4.116916 2.377352 4.334586 5.198261 5.074643 5.113435 4.926978 2.426582 2.843656 1.419816 2.455848 1.403625 0.000000 7.007483 1.482685 7.754306 7.577049 6.384409 5.130656 7.633118 5.122753 4.318076 2.468794 2.899936 4.911899 3.743997 0.000000 8.400549 2.421185 9.008394 9.029942 7.904612 6.623856 9.026522 6.505216 5.810876 3.731871 4.398787 6.094663 4.786109 1.529290 0.000000 3.374187 4.957346 4.901116 3.264208 1.396946 1.250729 3.816466 2.588944 1.497893 3.793389 2.475076 3.872257 4.338962 5.173619 6.702879 0.000000 9.529547 3.813445 10.285998 10.006495 8.641978 7.088910 10.108716 7.654381 6.762313 4.994019 5.355214 7.425193 6.186138 2.540249 1.544568 7.402429 0.000000 4.011020 7.375137 5.606998 3.369471 1.486973 2.794360 3.839531 4.325724 3.764236 6.175681 4.902704 5.725381 6.517926 7.554392 9.076855 2.456460 9.661871 0.000000 5.085726 2.792110 6.228083 5.387127 3.876606 2.565769 5.656557 3.407817 2.153251 2.201200 1.093074 3.921785 3.460376 2.610393 4.130412 2.608898 4.801989 4.960952 0.000000 2.815599 4.560736 2.369317 4.190081 4.977894 5.804545 3.729843 2.163011 3.444729 3.447916 3.923593 1.095018 2.185224 5.887632 6.970151 4.749339 8.362405 6.338044 5.015550 0.000000 4.960229 2.563334 4.882094 6.115683 6.147150 6.178513 5.744579 3.428050 3.936916 2.169654 3.437683 2.181180 1.093482 4.043848 4.774068 5.431412 6.275893 7.597836 4.357627 2.542827 0.000000 6.934354 2.124514 7.765085 7.273606 6.205038 4.639576 7.734507 5.125883 4.197716 2.752724 2.846203 5.091583 4.069891 1.109347 2.189909 4.883124 2.808402 7.255594 2.369428 6.097526 4.502704 0.000000 6.994989 2.124890 7.887825 7.582406 5.996011 4.822291 7.377955 5.142664 4.198386 2.759733 2.846280 5.115646 4.086817 1.109600 2.190078 4.877040 2.816989 7.123125 2.366484 6.135498 4.522237 1.805555 0.000000 8.567337 2.626236 9.031505 9.174619 8.379350 7.084665 9.373236 6.707691 6.151521 3.950558 4.782853 6.161418 4.821195 2.156884 1.105702 7.141295 2.188739 9.572914 4.650663 6.951660 4.658953 2.522646 3.091662 0.000000 8.622538 2.635457 9.144481 9.422517 8.230452 7.203052 9.092386 6.727127 6.156127 3.962916 4.786595 6.190389 4.845623 2.158159 1.105751 7.138802 2.189631 9.475327 4.649626 6.994995 4.690193 3.092643 2.518275 1.777174 0.000000 9.553191 4.159458 10.372049 9.855928 8.580154 6.805145 10.260509 7.730726 6.757462 5.205141 5.393604 7.617463 6.455497 2.814677 2.203975 7.271037 1.106033 9.497628 4.737176 8.584208 6.642581 2.628794 3.194505 2.554813 3.116283 0.000000 10.502321 4.608898 11.176456 11.025800 9.718871 8.189269 11.087893 8.614564 7.791578 5.885453 6.376031 8.277315 6.977258 3.499306 2.191360 8.485865 1.103887 10.758807 5.879709 9.160991 6.928665 3.818391 3.825211 2.529520 2.530339 1.783987 0.000000 9.604670 4.167181 10.473106 10.089836 8.434807 6.929432 10.004600 7.749358 6.762970 5.216357 5.398225 7.643049 6.475943 2.816877 2.205197 7.269398 1.106175 9.399254 4.736936 8.621688 6.666935 3.183570 2.640629 3.116541 2.557670 1.788038 1.783852 0.000000 2.372792 7.719446 2.825349 3.282100 3.750436 5.937195 1.031554 3.762475 4.626476 6.379292 5.900458 4.469629 5.761906 8.633553 10.009403 4.757654 11.119692 4.432958 6.679414 4.288762 6.499773 8.737219 8.395608 10.326855 10.050971 11.276606 12.088805 11.024602 0.000000 2.365109 6.821854 3.609299 3.020777 2.157401 4.427298 1.031759 3.100659 3.460377 5.500404 4.736679 4.172874 5.261631 7.504845 8.947283 3.286294 9.905777 2.975675 5.335363 4.432105 6.176907 7.563230 7.134881 9.386286 9.055140 10.023108 10.921896 9.713123 1.749918 0.000000 4.852599 7.387991 6.468694 4.119517 2.129964 2.357357 4.838874 4.868687 4.025066 6.308161 4.938503 6.252130 6.865225 7.355756 8.854533 2.546119 9.277847 1.101056 4.759833 6.983353 7.958251 6.958024 6.895228 9.382823 9.336329 9.028642 10.381389 8.980301 5.498020 3.974245 0.000000 3.782548 7.861191 5.284981 2.769338 2.090526 3.335984 3.878886 4.476988 4.147792 6.601636 5.396133 5.867873 6.797805 8.142077 9.670545 2.977918 10.318013 1.102241 5.562899 6.356936 7.859035 7.771654 7.832320 10.065479 10.113187 10.098863 11.411384 10.147418 4.311131 3.199029 1.817145 0.000000 4.496571 8.008223 6.029147 4.067124 2.083731 3.689584 3.864409 4.930715 4.467942 6.817233 5.590246 6.285129 7.110185 8.198495 9.702746 3.272583 10.279942 1.100028 5.658655 6.836404 8.166138 8.006004 7.661737 10.271190 10.010281 10.193356 11.368383 9.929366 4.333414 2.889619 1.815127 1.819629 0.000000 C11H15NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:17,18,15,13,12,14,11,10,9,8,16,7,6,3,4,5,2,1/E:(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOO1O1OO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s1;s8;s2;s9s10;s8;s10s12;s2;s14;s5s6s9;s15;s5;s11;s12;s13;s14;s14;s15;s15;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6615538 0.1902267 0.1558601 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= 10153 NPrTT= 51143 LenC2= 8682 LenP2D= 27293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.10173704413 -1254.42747174088 0.674265303251 -1255.14584278347 -0.718371042587 -1255.58364369081 -0.437800907341 -1255.76993786049 -0.186294169677 -1255.77861243937 -0.008674578889 -1255.78721913430 -0.008606694931 -1255.79033844024 -0.003119305937 -1255.79063348135 -0.000295041114 -1255.79067930013 -0.000045818775 -1255.79068464653 -0.000005346402 -1255.79063826509 0.000046381439 -1255.79063631983 0.000001945266 -1255.79063890698 -0.000002587150 -1255.79063882645 0.000000080525 -1255.79063895949 -0.000000133040 -1255.79063896637 -0.000000006882 -1255.79063896804 -0.000000001663 -1255.79063896829 -0.000000000250 -1255.79063896826 0.000000000025 -1255.79063897 20 1.250793098539e+03 -5.922574554673e+03 1.930071827523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 Requested convergence on RMS density matrix=1.00D-08 within 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.21D+02 9.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.39D+02 3.11D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.05D-01 1.08D-01. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.33D-04 1.95D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 8.13D-08 2.53D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.41D-12 3.57D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.86D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.042 1.616 177.635 5.010 -4.232 108.088 392.933 -2.176 393.931 3.209 -33.346 224.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2088.800S 2017-05-16T09:53:47.000+02:00 -88.30976 -18.82942 -18.81409 -18.78110 -18.76321 -18.76215 -14.02745 -10.05426 -9.99633 -9.97046 -9.96908 -9.96582 -9.96065 -9.94094 -9.94017 -9.93634 -9.91305 -9.90181 -7.89983 -5.91923 -5.91855 -5.91715 -1.02808 -0.99220 -0.97844 -0.95222 -0.87732 -0.82210 -0.81705 -0.74531 -0.72840 -0.71256 -0.67750 -0.65031 -0.62674 -0.59918 -0.56932 -0.54629 -0.53355 -0.51281 -0.48855 -0.47259 -0.46305 -0.45963 -0.45273 -0.44502 -0.43768 -0.42175 -0.41811 -0.39760 -0.39435 -0.39319 -0.39113 -0.38507 -0.37619 -0.35768 -0.35530 -0.33611 -0.32871 -0.32402 -0.31654 -0.30193 -0.30128 -0.27920 -0.26802 -0.26435 -0.25169 -0.24961 -0.24453 -0.23888 -0.22722 -0.22215 -0.10763 -0.08429 -0.06884 -0.03170 -0.01748 -0.00796 0.01945 0.02443 0.03391 0.06913 0.07187 0.08170 0.08504 0.09391 0.10553 0.10948 0.12995 0.13695 0.13762 0.14005 0.14740 0.15514 0.16236 0.16622 0.17015 0.17277 0.17618 0.19815 0.20357 0.20535 0.21123 0.22207 0.22439 0.24240 0.25252 0.25835 0.26166 0.26407 0.27281 0.27831 0.28135 0.29630 0.30232 0.30577 0.30895 0.31732 0.33331 0.34751 0.35165 0.35625 0.36656 0.37523 0.38694 0.39509 0.39715 0.39879 0.40902 0.42078 0.43981 0.44153 0.44563 0.45823 0.46451 0.47370 0.48789 0.49371 0.50706 0.53439 0.56339 0.56955 0.58574 0.60476 0.61626 0.62966 0.64333 0.66337 0.67381 0.69431 0.70091 0.72267 0.74760 0.77276 0.79636 0.80034 0.81237 0.81690 0.82565 0.83682 0.84997 0.86260 0.87822 0.90290 0.91632 0.91756 0.92575 0.93517 0.96901 0.97383 0.99724 1.01778 1.02847 1.03155 1.04051 1.06813 1.08097 1.08466 1.09252 1.09796 1.10843 1.12779 1.14586 1.16910 1.17640 1.18256 1.21356 1.23298 1.30137 1.34246 1.40405 1.44110 1.55652 1.60607 1.70895 1.78840 5.05759 5.06896 5.12387 7.38037 22.24458 22.47598 22.48759 22.50308 22.54141 22.56913 22.58125 22.63639 22.65775 22.68616 22.76425 31.39092 41.41798 41.45612 41.47019 41.53354 41.54880 191.61994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.949990 -0.256438 -0.540646 -0.527660 -0.315937 -0.235329 -0.722650 -0.223392 0.376679 0.376616 -0.478750 -0.208113 -0.372297 -0.262161 -0.393441 0.182428 -0.675465 -0.515631 0.292370 0.303146 0.269522 0.214957 0.209742 0.222246 0.220851 0.213378 0.230846 0.211372 0.336686 0.350846 0.266112 0.274743 0.225379 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 O N C C C C C C C C C C C 0.949990 -0.256438 -0.540646 -0.527660 -0.315937 -0.235329 -0.035119 -0.223392 0.376679 0.376616 -0.186380 0.095033 -0.102775 0.162538 0.049656 0.182428 -0.019868 0.250603 0.00000 -1.45652605e+00 1.12106743e+00 1.37372262e+00 2.42042004e+02 1.61612257e+00 1.77634931e+02 5.01047577e+00 -4.23160006e+00 1.08087988e+02 -7.4126 -4.2856 -2.5663 -0.0013 -0.0011 0.0009 26.8827 44.9169 60.9101 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7067 44.8931 60.8885 75.5213 78.1664 88.3115 92.4359 111.7385 132.7404 150.3568 167.9121 177.8304 194.3401 213.0846 225.4189 234.2550 246.3466 264.7924 298.9230 319.0419 339.3163 353.6686 374.0071 379.8836 428.3775 436.0668 463.8677 483.7820 519.0738 577.6557 626.7365 656.0236 695.3994 744.4032 755.6098 769.7099 776.5152 813.8720 839.6848 855.4716 887.2811 902.0584 905.5219 919.7472 941.2147 980.0466 988.0679 992.5153 1052.7447 1067.0035 1092.8823 1118.2053 1129.6101 1138.7808 1140.6719 1160.7006 1198.8264 1231.5498 1241.3591 1277.2887 1288.9404 1311.3633 1378.4970 1389.0604 1395.4091 1401.8811 1410.8464 1457.0352 1460.4703 1474.0092 1478.4948 1480.0447 1480.6871 1490.7873 1504.0208 1580.7269 1595.8142 1635.8002 2957.3185 2980.4902 3005.9067 3009.6200 3018.3392 3055.1990 3082.9989 3087.1716 3127.6370 3141.6414 3151.7751 3174.0759 3177.5789 3378.4751 3555.7978 4.6024 6.6010 3.4460 2.5753 2.4838 1.6291 1.8412 5.0105 4.4593 3.0803 5.2027 4.9142 3.8633 2.6509 1.4018 5.6493 2.8054 3.6593 5.7968 4.0220 5.5085 4.5968 5.6301 2.9473 4.5865 7.5979 3.9021 4.0826 4.4358 4.7236 6.9993 7.0035 4.6729 4.9655 3.9048 1.1299 2.0466 5.6421 6.2352 1.4203 1.3555 1.7963 1.3976 7.0064 6.1663 4.4434 1.4087 6.5902 2.8259 1.5310 2.1024 1.3483 1.4909 1.9855 1.4458 1.4766 2.5612 1.2602 2.3836 1.7881 1.1048 1.3859 1.5202 4.0155 1.3164 3.4488 1.3157 1.0504 2.2611 1.1218 1.0541 1.0971 1.0509 1.0991 1.0971 8.2988 5.9511 10.3362 1.0553 1.0365 1.0600 1.0278 1.1065 1.1020 1.1031 1.0989 1.1059 1.1059 1.0897 1.0912 1.0959 1.0403 1.1018 0.0019 0.0078 0.0075 0.0087 0.0089 0.0075 0.0093 0.0369 0.0463 0.0410 0.0864 0.0916 0.0860 0.0709 0.0420 0.1827 0.1003 0.1512 0.3052 0.2412 0.3737 0.3388 0.4640 0.2506 0.4959 0.8512 0.4947 0.5630 0.7042 0.9287 1.6199 1.7758 1.3314 1.6212 1.3136 0.3944 0.7271 2.2019 2.5902 0.6124 0.6288 0.8612 0.6752 3.4920 3.2185 2.5145 0.8103 3.8250 1.8453 1.0269 1.4795 0.9933 1.1209 1.5170 1.1083 1.1721 2.1687 1.1261 2.1641 1.7187 1.0814 1.4042 1.7020 4.5649 1.5103 3.9933 1.5430 1.3138 2.8416 1.4361 1.3577 1.4159 1.3575 1.4392 1.4621 12.2174 8.9291 16.2956 5.4380 5.4247 5.6431 5.4850 5.9391 6.0603 6.1777 6.1704 6.3735 6.4308 6.3780 6.4771 6.5192 6.9960 8.2078 0.5312 3.1488 1.4939 0.2355 1.9253 0.5877 2.7814 0.5056 1.0635 5.0867 1.1923 3.0264 13.9030 6.1258 1.2760 2.0094 18.7150 9.4457 4.1289 6.8097 18.1240 4.5275 11.0312 30.3356 7.5874 91.7233 43.7773 97.6251 11.3535 34.7278 0.2112 1.5127 4.1452 10.9242 4.3319 8.3837 110.5882 46.4354 45.9799 39.6158 9.0170 6.1171 18.0717 96.1838 24.5973 182.5500 11.9904 34.9979 2.9564 77.0520 56.5836 1.3523 9.4310 3.6085 0.4169 10.5227 87.3046 0.5151 320.8814 186.0379 0.2265 5.4683 8.4010 107.7410 20.3950 6.1107 99.0935 18.4392 55.8854 3.4694 13.8606 3.6624 11.9915 17.6306 27.8194 44.6249 116.0345 166.2957 22.4074 34.6140 23.2939 32.6743 18.9340 0.1500 77.5773 40.9860 9.4852 7.8248 6.1504 3.1034 5.9200 21.7967 51.7787 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.07 0.00 -0.02 -0.15 0.03 0.00 0.11 0.09 -0.01 0.09 -0.04 0.01 -0.02 0.01 -0.01 -0.10 -0.10 0.02 0.10 0.00 0.00 -0.05 0.00 -0.01 -0.08 0.00 -0.02 -0.14 0.00 -0.01 -0.12 0.00 -0.01 -0.09 0.00 -0.01 -0.14 0.00 -0.01 -0.02 0.00 0.01 0.10 -0.01 0.00 -0.07 0.02 0.04 0.33 -0.03 0.01 0.00 -0.01 -0.02 -0.14 0.01 0.00 -0.07 0.00 -0.02 -0.16 -0.08 0.03 -0.02 0.09 -0.05 -0.02 -0.11 0.10 0.05 0.10 -0.07 0.06 -0.08 0.14 0.37 0.01 0.07 0.42 0.14 -0.05 0.39 -0.11 0.03 0.17 -0.12 0.03 0.08 -0.01 -0.01 -0.07 0.03 -0.02 0.06 -0.09 0.04 0.03 0.01 -0.01 0.03 -0.01 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