Gaussian 09 GINC-KIMIK2131 CBGUSER 000088187 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.16219999999993 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19592.inp" -scrdir="/scratch/" chk=000088187.chk nprocshared=8 mem=31GB #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 000088187 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 14 2 3 4 8 26 9 14 20 10 21 22 9 11 12 10 13 15 16 11 17 13 18 19 23 24 25 1.6336 1.454 1.4532 1.7514 0.9861 1.464 1.454 1.0201 1.4124 1.0118 1.0101 1.4912 1.3948 1.3948 1.3948 1.3948 1.0981 1.0983 1.395 1.0879 1.395 1.0868 1.0858 1.0949 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 9 9 14 10 10 21 9 9 11 1 1 10 5 5 5 7 7 15 6 6 8 7 7 10 7 7 13 8 8 12 5 5 5 23 23 24 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 26 14 20 20 21 22 22 11 12 12 10 13 13 7 15 16 15 16 16 8 11 11 10 17 17 13 18 18 12 19 19 23 24 25 24 25 25 107.1045 108.2267 105.0474 120.8734 107.7998 106.7467 115.4079 110.6901 109.3873 108.9666 119.6136 121.0888 119.284 120.0072 119.9864 120.0063 121.3782 118.616 120.0058 112.396 109.917 110.1949 108.9547 109.2369 105.9268 121.0495 118.9574 119.9931 120.0005 119.957 120.0423 119.9931 120.7275 119.2793 120.001 121.9309 118.068 111.2975 109.4534 111.6216 107.4023 109.0913 107.8237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 14 14 14 20 20 20 9 9 9 20 20 20 21 21 22 22 11 11 11 12 12 12 9 9 12 12 9 9 11 11 1 1 13 13 1 1 10 10 6 6 8 8 7 7 18 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 26 26 26 10 13 10 13 10 13 7 15 16 7 15 16 23 24 25 23 24 25 8 11 8 11 5 15 16 5 15 16 10 17 10 17 13 18 13 18 6 11 6 11 12 19 12 19 7 17 7 17 8 19 8 19 -52.7003 175.4958 61.7512 69.9942 -110.004 -176.0405 3.9613 -44.785 135.2169 179.5468 58.0143 -58.3617 -60.373 178.0945 61.7185 -61.2267 -179.7897 60.9231 178.4418 59.8787 -59.4085 -179.8106 0.213 -1.1571 178.8665 89.9312 -147.9888 -32.7021 -90.0075 32.0726 147.3593 -179.9264 -0.0658 0.0122 179.8728 179.9312 0.0323 -0.0075 -179.9063 0.0332 -179.9907 -179.9687 0.0075 179.9954 0.1201 -0.0028 -179.8781 179.9645 0.1039 -0.0122 -179.8727 0.0028 179.8828 179.9031 -0.2169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5690 LenP2D= 18825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00227 0.00408 0.00744 0.00875 0.01527 0.01659 0.01733 0.01862 0.02072 0.02142 0.02159 0.02168 0.02170 0.02217 0.02332 0.03432 0.05322 0.06656 0.07015 0.07637 0.09722 0.10084 0.10886 0.11412 0.12123 0.13405 0.15578 0.15887 0.15988 0.15995 0.16014 0.16022 0.16087 0.16241 0.17477 0.18933 0.19404 0.22402 0.22575 0.22988 0.23119 0.23673 0.24506 0.25241 0.27359 0.28977 0.33683 0.33968 0.34054 0.34289 0.34297 0.34827 0.35065 0.35239 0.35387 0.36754 0.37285 0.39067 0.42283 0.43709 0.44248 0.44566 0.45563 0.45704 0.46125 0.46524 0.49640 0.50270 0.56969 0.57947 0.89732 RFO step: Lambda=-1.03794940D-07. 1 2 3 0.00147572 0.00000100 0.00000000 0.00000082 0.00000017 0.00000017 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 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 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 3.52530 3.05492 3.08597 3.49118 1.89359 2.78503 2.78374 1.94168 2.60581 1.92044 1.94112 2.88108 2.65499 2.69205 2.70167 2.66607 2.09866 2.11579 2.70702 2.07414 2.64962 2.06512 2.06933 2.09036 2.08608 2.11189 1.88122 1.86703 1.70679 2.08082 1.95232 1.93431 1.86739 2.00595 1.95504 1.97001 2.09142 2.09139 2.09561 2.09349 2.09222 2.09736 2.10621 2.02125 2.15545 1.95485 1.86772 1.98170 1.89760 1.90885 1.84792 2.15774 2.11412 2.01120 2.13417 2.09016 2.05885 2.08590 2.07517 2.12210 2.08208 2.08238 2.11867 1.91131 1.91169 1.99872 1.87709 1.87562 1.88541 1.05041 -1.20705 3.07521 1.56993 -1.54718 -2.74498 0.42109 -0.37696 2.78911 3.00397 0.92597 -1.10644 -1.00041 -3.07841 1.17236 -1.09996 3.12866 1.00786 2.91170 0.85713 -1.26366 -3.13122 0.02834 0.11506 -3.00857 2.50610 -1.71679 0.29337 -0.65138 1.40892 -2.86411 3.10609 -0.04009 -0.01957 3.11744 -3.10316 0.04224 0.02251 -3.11527 0.04697 -3.11163 -3.12105 0.00353 3.11609 -0.03680 -0.00026 3.13004 3.13152 -0.00557 0.00647 -3.13062 -0.01276 3.14037 3.12491 -0.00514 -0.00008 0.00003 0.00005 -0.00009 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 -0.00009 -0.00003 0.00001 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00021 0.00002 -0.00013 -0.00012 -0.00004 -0.00007 0.00002 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00004 0.00005 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00003 0.00055 -0.00004 -0.00067 -0.00012 0.00011 0.00008 0.00066 0.00003 -0.00003 0.00003 0.00000 0.00005 -0.00003 0.00003 0.00001 -0.00004 -0.00004 0.00015 -0.00011 0.00019 0.00012 -0.00008 -0.00017 0.00001 -0.00009 -0.00013 0.00001 0.00013 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00003 0.00004 0.00005 -0.00008 -0.00003 0.00003 0.00007 -0.00003 -0.00005 0.00000 0.00006 -0.00013 0.00006 -0.00115 -0.00099 -0.00083 -0.00067 -0.00083 -0.00067 -0.00008 -0.00006 0.00002 -0.00002 0.00000 0.00008 0.00063 0.00067 0.00059 0.00060 0.00064 0.00057 0.00029 0.00019 0.00014 0.00005 0.00156 0.00171 0.00152 0.00141 0.00156 0.00137 -0.00015 -0.00034 -0.00001 -0.00019 0.00024 -0.00008 0.00010 -0.00022 0.00029 0.00038 0.00013 0.00022 -0.00030 0.00000 -0.00014 0.00016 -0.00006 0.00013 -0.00014 0.00004 -0.00003 -0.00033 0.00030 0.00000 -0.00006 -0.00009 0.00003 -0.00029 0.00007 -0.00010 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00015 -0.00013 -0.00003 -0.00009 -0.00006 0.00017 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00002 0.00000 0.00007 -0.00007 -0.00003 0.00005 -0.00005 -0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00004 0.00006 0.00006 -0.00007 0.00001 0.00005 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00085 0.00095 0.00082 -0.00059 -0.00058 -0.00046 -0.00044 -0.00048 -0.00047 0.00022 0.00012 0.00014 0.00032 0.00021 0.00023 -0.00018 -0.00023 -0.00021 -0.00026 -0.00031 -0.00029 -0.00043 0.00031 -0.00060 0.00015 0.00074 0.00081 0.00079 0.00082 0.00089 0.00086 -0.00001 0.00005 -0.00008 -0.00003 -0.00018 -0.00003 -0.00010 0.00004 0.00037 -0.00034 0.00036 -0.00035 0.00017 -0.00017 0.00018 -0.00016 -0.00039 -0.00044 0.00030 0.00024 0.00006 0.00041 -0.00009 0.00026 -0.00031 0.00012 0.00005 -0.00042 -0.00005 -0.00014 -0.00012 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00006 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00071 -0.00017 -0.00070 -0.00022 0.00005 0.00024 0.00064 0.00005 -0.00001 0.00008 0.00002 0.00006 -0.00005 -0.00003 0.00007 -0.00004 -0.00004 0.00020 -0.00016 0.00019 0.00013 -0.00007 -0.00009 -0.00006 -0.00012 -0.00009 -0.00004 0.00012 -0.00001 0.00004 -0.00003 0.00000 -0.00009 0.00009 0.00009 -0.00003 -0.00007 0.00001 0.00009 0.00002 -0.00004 -0.00007 -0.00002 0.00091 0.00082 0.00089 -0.00175 -0.00157 -0.00128 -0.00111 -0.00131 -0.00114 0.00014 0.00006 0.00016 0.00029 0.00021 0.00031 0.00045 0.00044 0.00039 0.00034 0.00033 0.00028 -0.00015 0.00050 -0.00046 0.00019 0.00230 0.00252 0.00230 0.00223 0.00245 0.00223 -0.00016 -0.00029 -0.00009 -0.00022 0.00006 -0.00011 -0.00001 -0.00018 0.00066 0.00005 0.00048 -0.00013 -0.00013 -0.00018 0.00005 0.00000 -0.00045 -0.00032 0.00015 0.00028 0.00003 0.00008 0.00021 0.00026 3.52499 3.05505 3.08602 3.49075 1.89354 2.78489 2.78362 1.94167 2.60585 1.92044 1.94111 2.88107 2.65498 2.69210 2.70172 2.66605 2.09870 2.11583 2.70696 2.07414 2.64958 2.06511 2.06934 2.09037 2.08608 2.11191 1.88193 1.86686 1.70609 2.08060 1.95237 1.93456 1.86802 2.00600 1.95503 1.97009 2.09144 2.09145 2.09555 2.09346 2.09229 2.09732 2.10616 2.02144 2.15530 1.95505 1.86785 1.98163 1.89750 1.90879 1.84780 2.15765 2.11408 2.01132 2.13416 2.09020 2.05882 2.08591 2.07509 2.12219 2.08218 2.08235 2.11860 1.91133 1.91178 1.99874 1.87705 1.87555 1.88540 1.05132 -1.20623 3.07610 1.56819 -1.54875 -2.74626 0.41998 -0.37827 2.78797 3.00411 0.92603 -1.10628 -1.00012 -3.07820 1.17267 -1.09950 3.12910 1.00825 2.91205 0.85747 -1.26339 -3.13137 0.02884 0.11460 -3.00838 2.50840 -1.71427 0.29568 -0.64915 1.41137 -2.86188 3.10593 -0.04038 -0.01966 3.11722 -3.10309 0.04214 0.02251 -3.11545 0.04763 -3.11158 -3.12057 0.00340 3.11596 -0.03698 -0.00021 3.13004 3.13107 -0.00589 0.00662 -3.13034 -0.01274 3.14045 3.12512 -0.00488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.004618 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773480e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 14 2 3 4 8 26 9 14 20 10 21 22 9 11 12 10 13 15 16 11 17 13 18 19 23 24 25 1.8655 1.6166 1.633 1.8475 1.002 1.4738 1.4731 1.0275 1.3789 1.0163 1.0272 1.5246 1.405 1.4246 1.4297 1.4108 1.1106 1.1196 1.4325 1.0976 1.4021 1.0928 1.095 1.1062 1.1039 1.1176 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 9 9 14 10 10 21 9 9 11 1 1 10 5 5 5 7 7 15 6 6 8 7 7 10 7 7 13 8 8 12 5 5 5 23 23 24 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 26 14 20 20 21 22 22 11 12 12 10 13 13 7 15 16 15 16 16 8 11 11 10 17 17 13 18 18 12 19 19 23 24 25 24 25 25 107.786 106.9727 97.7921 119.2222 111.8598 110.828 106.9934 114.9322 112.0156 112.8733 119.8293 119.8281 120.0694 119.9483 119.8756 120.1699 120.6767 115.8089 123.4984 112.0049 107.0124 113.5432 108.7244 109.3691 105.8778 123.6293 121.1302 115.2332 122.2792 119.7572 117.9631 119.5135 118.8987 121.5874 119.2945 119.3116 121.3907 109.5102 109.5316 114.5185 107.5496 107.4653 108.0261 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 14 14 14 20 20 20 9 9 9 20 20 20 21 21 22 22 11 11 11 12 12 12 9 9 12 12 9 9 11 11 1 1 13 13 1 1 10 10 6 6 8 8 7 7 18 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 26 26 26 10 13 10 13 10 13 7 15 16 7 15 16 23 24 25 23 24 25 8 11 8 11 5 15 16 5 15 16 10 17 10 17 13 18 13 18 6 11 6 11 12 19 12 19 7 17 7 17 8 19 8 60.1842 -69.1587 176.1968 89.9505 -88.6469 -157.2758 24.1269 -21.5984 159.8043 172.1148 53.0544 -63.3945 -57.3193 -176.3798 67.1714 -63.0228 179.2591 57.7463 166.8283 49.1102 -72.4027 -179.406 1.6236 6.5922 -172.3783 143.589 -98.3648 16.8091 -37.3213 80.7249 -164.1012 177.9658 -2.2967 -1.1212 178.6163 -177.7977 2.4204 1.2899 -178.4919 2.6911 -178.2832 -178.8232 0.2025 178.5387 -2.1086 -0.0147 179.338 179.4228 -0.3192 0.3705 -179.3715 -0.7314 179.9299 179.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.16219999999993 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633551 0.000000 1.454037 2.485942 0.000000 1.453220 2.503068 2.528764 0.000000 6.726340 7.592320 7.254925 7.102398 0.000000 3.048557 3.297651 4.447109 2.847131 5.574412 0.000000 4.540696 5.216289 5.155805 5.163842 2.455755 3.698538 0.000000 1.751355 2.687236 2.595838 2.577943 5.023682 2.443870 2.789654 0.000000 6.031878 6.654561 6.600979 6.614234 1.464016 4.917701 1.491233 4.280887 0.000000 2.748922 3.322831 3.893926 3.064479 4.520523 1.412392 2.416024 1.394804 3.781781 0.000000 4.041381 4.586513 5.008542 4.404784 3.291018 2.418412 1.394782 2.415953 2.499918 1.394995 0.000000 4.016101 4.836339 4.261282 4.890859 3.291423 4.202061 1.394804 2.416024 2.499676 2.789826 2.415930 0.000000 2.711558 3.659873 2.869736 3.729515 4.520790 3.715247 2.415941 1.394789 3.781554 2.415929 2.789674 1.394981 0.000000 8.148172 8.941487 8.657659 8.542992 1.453957 6.866555 3.739411 6.426377 2.400305 5.873320 4.564736 4.559179 5.868977 0.000000 6.466963 7.023740 6.852714 7.232051 2.108197 5.721902 2.119769 4.752691 1.098106 4.493666 3.338290 2.624680 3.992139 2.638034 0.000000 6.483435 6.904268 7.215136 7.007932 2.111781 4.921073 2.123471 4.757535 1.098253 3.999471 2.632855 3.338859 4.495687 2.645074 1.753246 0.000000 4.904829 5.314699 5.989832 5.075820 3.360380 2.639883 2.155055 3.402139 2.706364 2.156154 1.087873 3.401513 3.877546 4.442515 3.672940 2.443428 0.000000 4.858561 5.686780 4.840819 5.806651 3.374012 5.288851 2.162345 3.395991 2.719017 3.876572 3.405651 1.086810 2.147104 4.446463 2.446740 3.682916 4.305635 0.000000 2.874626 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74092 1.22756 0.97500 1.00638 1.16246 0.36599 1.80039 1.80062 1.79773 0.20799 0.20695 0.20859 0.75988 0.76193 0.71938 0.45415 0.25136 0.38592 1.13232 0.85945 0.93741 0.94185 1.26436 1.22281 0.98352 0.52521 0.47832 0.24473 1.13255 0.85902 0.96070 1.00946 1.22513 0.95925 1.22109 0.45506 0.26921 0.45339 1.13257 0.85902 0.96102 1.02158 1.25080 1.10579 1.04408 0.45820 0.36669 0.33196 1.15939 0.83094 0.84362 0.74248 0.91626 1.13584 0.99004 0.09489 0.33198 0.21829 1.15903 0.83139 0.81051 0.76934 0.99659 0.94403 1.21353 0.23654 0.19827 0.54559 1.17439 0.81386 0.76533 0.35116 0.92349 0.93165 0.74254 -0.20300 -0.27733 0.19033 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107.7634 76.0328 -3.8052 61.2943 -7.1568 -876.4567 -760.1988 -174.9483 -56.1259 4.8213 -28.4255 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 0 204.16219999999993 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865508 0.000000 1.616596 2.817075 0.000000 1.633026 2.815224 2.803174 0.000000 6.859500 7.494312 7.295166 7.791592 0.000000 3.167359 3.834746 4.669845 2.814762 6.107542 0.000000 4.639440 5.200674 5.419693 5.488078 2.486002 3.740752 0.000000 1.847451 2.797807 2.872366 2.867974 5.072982 2.475682 2.794277 0.000000 6.162935 6.629637 6.894523 6.976491 1.473777 4.984512 1.524602 4.318495 0.000000 2.855187 3.596079 4.155822 3.212693 4.907901 1.378934 2.485072 1.429664 3.873111 0.000000 4.149394 4.751336 5.265172 4.633651 3.707392 2.448656 1.404958 2.417045 2.537118 1.432495 0.000000 4.092008 4.684452 4.509082 5.273632 2.910752 4.264809 1.424574 2.427375 2.552950 2.886089 2.452561 0.000000 2.770021 3.505354 3.125958 4.103323 4.280518 3.773078 2.441991 1.410821 3.837231 2.502154 2.821520 1.402118 0.000000 8.304487 8.838960 8.739776 9.230955 1.473093 7.400683 3.825019 6.505873 2.484428 6.260552 4.966297 4.308448 5.700633 0.000000 6.572646 6.737896 7.339477 7.475674 2.088807 5.464189 2.155188 4.775246 1.110565 4.375225 3.103228 2.987497 4.246951 2.657390 0.000000 6.641135 7.166187 7.522768 7.223687 2.178027 4.929815 2.170307 4.810297 1.119628 4.051669 2.623329 3.455439 4.604083 2.841040 1.779688 0.000000 5.026439 5.564099 6.246786 5.254545 4.025509 2.668401 2.170100 3.414082 2.736084 2.175142 1.097587 3.446288 3.919046 5.083851 3.264089 2.362476 0.000000 4.952573 5.473318 5.106718 6.240077 2.593144 5.356958 2.174473 3.431081 2.737020 3.978477 3.432656 1.092813 2.182970 3.852877 3.043458 3.790512 4.334511 0.000000 2.841333 3.524576 2.629861 4.364253 4.961198 4.642675 3.446759 2.168449 4.732668 3.477801 3.916159 2.182776 1.095040 6.335924 5.079400 5.585038 5.013663 2.544913 0.000000 6.745917 7.624731 7.093911 7.589704 1.027495 6.042467 2.712416 5.020379 2.088794 4.883101 3.791289 3.049293 4.278637 2.098190 2.970459 2.553561 4.130876 2.817663 4.930519 0.000000 4.181168 4.732645 5.681817 3.698073 6.274895 1.016254 4.047048 3.384551 5.061468 2.080466 2.647700 4.844425 4.580768 7.456711 5.527342 4.787399 2.429964 5.916055 5.525158 6.232734 0.000000 2.729558 3.485254 4.247395 1.947116 6.951494 1.027197 4.567558 2.700881 5.902124 2.089417 3.373865 4.863799 4.104124 8.294720 6.384630 5.912765 3.687297 5.945959 4.798089 6.832407 1.770308 0.000000 8.565813 8.873572 9.027414 9.581549 2.117082 7.737288 4.118446 6.783108 2.771140 6.577548 5.293282 4.536745 5.931405 1.106172 2.476194 3.247805 5.429784 4.014511 6.527677 2.988604 7.804126 8.639551 0.000000 8.860789 9.495103 9.122178 9.840506 2.115644 8.200437 4.598450 7.122756 3.423079 7.017846 5.801379 4.847091 6.196469 1.103906 3.671019 3.830186 6.001357 4.221855 6.699173 2.390326 8.316876 9.047078 1.782871 0.000000 8.848545 9.418642 9.413961 9.620841 2.187536 7.561617 4.264375 7.016374 2.813107 6.557617 5.181940 5.020312 6.388593 1.117562 3.039889 2.715177 5.063897 4.742057 7.130084 2.608854 7.470273 8.505501 1.792933 1.797521 0.000000 2.361541 1.002046 2.975734 3.039149 8.455482 4.587134 6.184596 3.683962 7.623419 4.502393 5.718345 5.609828 4.367251 9.808650 7.731168 8.161411 6.511225 6.354131 4.226487 8.558530 5.474625 4.066607 9.840563 10.437569 10.405831 0.000000 1.4226701 0.2749152 0.2479410 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5634 LenP2D= 18438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.02D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.56684815728 -1043.53977725132 0.027070905967 -1043.98032145071 -0.440544199394 -1044.05879331141 -0.078471860696 -1044.13853477143 -0.079741460024 -1044.14441937120 -0.005884599766 -1044.14535061220 -0.000931241007 -1044.14561400719 -0.000263394990 -1044.14563184994 -0.000017842744 -1044.14563259289 -0.000000742954 -1044.14553873612 0.000093856766 -1044.14553914761 -0.000000411490 -1044.14553902992 0.000000117695 -1044.14553920362 -0.000000173698 -1044.14553920714 -0.000000003522 -1044.14553920752 -0.000000000380 -1044.14553920761 -0.000000000096 -1044.14553920761 0.000000000008 -1044.14553921 18 1.042058808098e+03 -4.557885605643e+03 1.420388596590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06389344e+00 1.03536377e+00 1.59336613e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.083880632 0.000918629 0.041792616 0.036897287 0.040888038 0.070976203 0.044983055 -0.162764156 -0.019436343 0.053352213 0.116740311 -0.110547125 0.003854423 -0.009887009 -0.003620122 -0.015312357 -0.016032228 0.007300472 -0.005674568 0.006902115 0.000450867 -0.031667008 -0.012384419 0.013107350 -0.001098122 0.000248237 0.006319409 0.026528850 0.053707542 -0.006714837 -0.014254163 -0.004117978 0.001628654 0.005520994 -0.013226752 -0.001037477 -0.004509458 -0.012843422 0.000935115 -0.008990026 -0.001771776 -0.008366059 -0.004033191 -0.005548493 -0.000556527 -0.002353458 0.010742294 0.010734029 -0.001539345 0.005571101 0.001239395 -0.004053885 -0.003254391 -0.000157666 0.007586816 -0.002976478 -0.001406377 0.006877755 0.003395525 -0.009049202 -0.001451332 0.002907695 0.000326414 0.006542973 0.002425049 -0.005887759 -0.000658727 -0.004628246 0.003525910 -0.004255739 -0.000344958 -0.005480790 -0.009026757 0.008999180 0.010090608 0.000614401 -0.003665411 0.003833241 0.162764156 0.032421433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.23321362623 -1044.23326152025 -0.000047894025 -1044.23324845775 0.000013062502 -1044.23326193722 -0.000013479470 -1044.23332400842 -0.000062071203 -1044.23332382410 0.000000184324 -1044.23332403112 -0.000000207023 -1044.23332419931 -0.000000168187 -1044.23332426898 -0.000000069673 -1044.23332427344 -0.000000004457 -1044.23332427367 -0.000000000235 -1044.23332427374 -0.000000000068 -1044.23332427373 0.000000000013 -1044.23332427 13 1.040142781619e+03 -4.473093722351e+03 1.379774314549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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= 14878 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 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 -88.320330 -18.798259 -18.783810 -18.783193 -14.023317 -13.992592 -9.988765 -9.961448 -9.938753 -9.935213 -9.932877 -9.922279 -9.920783 -9.910052 -7.910657 -5.930325 -5.929169 -5.927910 -1.001464 -0.913718 -0.899705 -0.865865 -0.833697 -0.789705 -0.732467 -0.686169 -0.668439 -0.621825 -0.585186 -0.579295 -0.549337 -0.500097 -0.492240 -0.472913 -0.466268 -0.445945 -0.429062 -0.415725 -0.410577 -0.405925 -0.397332 -0.376445 -0.370738 -0.363738 -0.353399 -0.340423 -0.330863 -0.323560 -0.292536 -0.281965 -0.274519 -0.264116 -0.258785 -0.246009 -0.245831 -0.197746 -0.178202 -0.117651 -0.079475 -0.045401 -0.030915 -0.003134 0.009066 0.052020 0.058751 0.061076 0.083402 0.092808 0.100575 0.114462 0.123814 0.132808 0.146592 0.162258 0.166296 0.170039 0.177144 0.186081 0.197759 0.215495 0.223295 0.228893 0.243992 0.259802 0.265657 0.271362 0.293247 0.303303 0.309512 0.325087 0.331440 0.343399 0.357138 0.363725 0.367715 0.371692 0.381719 0.396568 0.399347 0.412790 0.422894 0.423713 0.437897 0.457151 0.467683 0.492646 0.509660 0.533286 0.543448 0.555352 0.586298 0.597141 0.599496 0.618105 0.622851 0.634776 0.657016 0.663192 0.706609 0.725351 0.738463 0.766199 0.790190 0.795001 0.813030 0.823019 0.836500 0.842265 0.854272 0.860111 0.898996 0.913831 0.950024 0.959341 0.987977 1.005888 1.012331 1.021693 1.056239 1.065342 1.077509 1.089339 1.113433 1.143591 1.169255 1.201137 1.269379 1.304806 1.333738 1.393340 1.398026 1.448060 1.475677 1.599677 5.016182 5.057140 5.088187 7.318700 22.292327 22.520137 22.543960 22.569603 22.620435 22.647579 22.703234 22.767018 31.477474 31.487354 41.359868 41.411694 41.455656 191.552356 121.098411 29.119340 29.118333 29.118552 22.045998 22.049789 15.956764 15.952624 15.957993 15.955350 15.954449 15.953799 15.958675 15.954227 18.408256 17.470885 17.477013 17.477156 2.570963 2.771028 2.822089 1.885515 1.751466 1.655884 1.841135 1.733613 1.954598 2.037428 1.631945 1.457965 1.614298 1.417211 1.623843 2.017770 1.819777 1.413819 1.708126 1.811412 1.440925 1.327064 1.580279 1.452118 1.213805 2.004673 1.157558 1.252208 1.390030 1.490340 1.370495 2.066456 2.274865 2.111827 2.349014 2.129874 1.744796 1.505587 1.641979 3.325913 2.374183 1.704153 2.299556 2.781698 2.922593 1.488063 1.281584 1.262105 1.740192 1.344184 1.250048 1.394564 1.285404 1.485437 1.171806 1.483793 1.028251 1.342185 1.489727 1.380588 1.253357 1.594358 1.633522 1.250085 1.315325 1.280003 1.302988 1.436832 1.350956 1.423809 1.618503 1.576651 1.883655 1.911690 2.305872 2.245485 2.026553 2.129420 2.032049 1.803528 1.962106 1.847967 2.317516 1.768192 2.398922 2.300144 2.316763 1.826844 2.144230 2.321045 2.500129 2.493921 2.453456 2.550452 2.376722 3.078356 2.620474 2.375142 2.487513 2.494943 2.320640 2.679048 2.563334 2.523966 2.520065 2.411043 2.546360 2.610706 2.961666 2.594225 3.063754 3.055198 2.973488 2.937208 3.040834 2.952539 2.894134 2.944604 2.765920 2.783522 3.019912 2.791842 2.761978 2.893595 2.696826 2.763983 2.665733 2.773411 3.004306 3.569522 3.873274 4.443293 3.349003 3.495058 3.420290 4.805229 13.803376 13.881358 13.874348 29.718121 57.409397 57.407701 57.397529 57.407337 57.401489 57.389373 57.398046 57.383187 80.073643 80.071294 105.860548 105.855306 105.852297 495.336406 1.040142781619D+03 PT2775.100S 2017-06-16T07:26:22.000+02:00 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 S O O O N N C C C C C C C C H H H H H H H H H H H H 1.166800 -0.589970 -0.544845 -0.531718 -0.263749 -0.704821 0.587577 -0.418010 -0.563134 0.591261 -0.573999 -0.451063 -0.246133 -0.642423 0.223442 0.192204 0.240522 0.253439 0.288420 0.257484 0.310709 0.354829 0.229620 0.237266 0.192571 0.403723 0.00000 -13.99259 -9.98876 -9.96145 -9.93875 -9.93521 -9.93288 -9.92228 -9.92078 -9.91005 -7.91066 -5.93033 -5.92917 -5.92791 -1.00146 -0.91372 -0.89970 -0.86586 -0.83370 -0.78971 -0.73247 -0.68617 -0.66844 -0.62183 -0.58519 -0.57930 -0.54934 -0.50010 -0.49224 -0.47291 -0.46627 -0.44595 -0.42906 -0.41573 -0.41058 -0.40593 -0.39733 -0.37645 -0.37074 -0.36374 -0.35340 -0.34042 -0.33086 -0.32356 -0.29254 -0.28196 -0.27452 -0.26412 -0.25878 -0.24601 -0.24583 -0.19775 -0.17820 -0.11765 -0.07947 -0.04540 -0.03091 -0.00313 0.00907 0.05202 0.05875 0.06108 0.08340 0.09281 0.10058 0.11446 0.12381 0.13281 0.14659 0.16226 0.16630 0.17004 0.17714 0.18608 0.19776 0.21550 0.22329 0.22889 0.24399 0.25980 0.26566 0.27136 0.29325 0.30330 0.30951 0.32509 0.33144 0.34340 0.35714 0.36372 0.36771 0.37169 0.38172 0.39657 0.39935 0.41279 0.42289 0.42371 0.43790 0.45715 0.46768 0.49265 0.50966 0.53329 0.54345 0.55535 0.58630 0.59714 0.59950 0.61810 0.62285 0.63478 0.65702 0.66319 0.70661 0.72535 0.73846 0.76620 0.79019 0.79500 0.81303 0.82302 0.83650 0.84227 0.85427 0.86011 0.89900 0.91383 0.95002 0.95934 0.98798 1.00589 1.01233 1.02169 1.05624 1.06534 1.07751 1.08934 1.11343 1.14359 1.16925 1.20114 1.26938 1.30481 1.33374 1.39334 1.39803 1.44806 1.47568 1.59968 5.01618 5.05714 5.08819 7.31870 22.29233 22.52014 22.54396 22.56960 22.62044 22.64758 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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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22732 0.97822 1.00477 1.15900 0.55547 1.79824 1.79647 1.79506 0.20893 0.20797 0.21010 0.71528 0.70506 0.66276 0.49640 0.28051 0.47358 1.13267 0.85918 0.96571 0.95997 1.06940 1.30655 0.95842 0.36122 0.55656 0.39274 1.13289 0.85885 0.98450 1.01321 1.23056 0.92629 1.09948 0.49250 0.33913 0.42263 1.13284 0.85892 0.97757 1.01245 1.15851 0.92787 1.18251 0.47238 0.33199 0.48303 1.15933 0.83111 0.83258 0.73384 0.92831 1.17695 0.94548 0.13070 0.43816 0.14351 1.15903 0.83136 0.81363 0.76792 1.01127 0.95756 1.18703 0.24657 0.20090 0.51937 1.17445 0.81394 0.76312 0.39626 0.90829 0.92002 0.73812 -0.16252 -0.27419 0.20594 1.17431 0.81391 0.73410 0.65913 0.74912 0.93009 0.93067 -0.04145 0.06728 0.28599 1.17430 0.81419 0.72944 0.67982 0.85879 0.89423 0.89143 0.07331 0.20401 0.16921 1.17442 0.81396 0.76912 0.30864 0.91673 0.86586 0.77700 -0.17628 -0.16371 0.15336 1.17429 0.81406 0.74220 0.56835 0.88554 0.93149 0.82432 0.15320 0.25401 0.27243 1.17433 0.81406 0.74679 0.56252 0.91435 0.92676 0.78898 0.07881 0.15392 0.23836 1.17439 0.81401 0.75631 0.54238 0.92594 0.93568 0.74889 -0.02327 0.12747 0.21378 1.17428 0.81444 0.73363 0.68365 0.79511 0.93643 0.94470 0.08725 0.21619 0.23797 0.51019 0.25996 0.51301 0.28772 0.51364 0.25049 0.50893 0.20295 0.50771 0.21678 0.50400 0.22967 0.49447 0.19195 0.46985 0.16298 0.51247 0.25867 0.51251 0.25999 0.51099 0.29583 0.47499 0.14645 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 S O O O N N C C C C C C C C H H H H H H H H H H H H 0.983776 -0.562410 -0.500042 -0.538076 -0.319965 -0.694637 0.516581 -0.303149 -0.488750 0.560905 -0.619902 -0.398893 -0.215572 -0.623653 0.229846 0.199264 0.235873 0.288120 0.275511 0.266324 0.313578 0.367177 0.228860 0.227495 0.193180 0.378560 0.00000 -1.83270308e+00 1.17725050e+00 4.87318048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6583 2.9923 1.2386 5.6734 -86.4700 -84.0581 -95.2565 -0.8673 9.7704 -0.2201 2.1248 4.5368 -6.6616 -0.8673 9.7704 -0.2201 -95.3868 41.2623 -14.4829 -14.0858 -6.0339 36.5390 -25.5833 -1.4678 8.1505 -11.0125 -4233.6260 -643.4831 -292.4796 -64.1791 235.6134 50.3092 -27.1751 -4.8020 -46.3046 -929.4343 -772.8330 -191.3578 -53.7931 21.9464 3.8844 0 -1044.2333243 4.617E-9 3.337E-5 1.5797658,3.372979,-4.9527448,-0.6448375,7.2640714,-0.1636561 C01 [X(C8H12N2O3S1)] -1.8327031 1.1772505 0.487318 @ -0.000110224 -0.000029846 0.000110952 -0.000020711 0.000051702 -0.000089051 0.000013486 -0.000006286 -0.000047331 0.000040653 0.000036528 -0.000017874 -0.000030102 0.000034334 0.000021091 -0.000020989 0.000005965 -0.000020353 -0.000015975 0.000033746 0.000005482 0.000135851 -0.000052884 -0.000005594 -0.000000816 -0.000048029 -0.000031468 -0.000012722 -0.000000202 0.000051320 -0.000013099 -0.000012513 0.000002825 0.000048691 -0.000038673 -0.000025948 -0.000053088 0.000030675 0.000013353 0.000043916 -0.000015856 -0.000013985 0.000004392 0.000007789 0.000009669 -0.000008644 0.000001827 -0.000002487 0.000004773 0.000003049 0.000001261 -0.000004152 0.000004895 0.000004547 0.000004005 0.000000257 -0.000008743 0.000009123 -0.000008077 0.000008695 0.000001238 0.000002669 0.000001449 0.000006689 0.000002970 0.000008247 -0.000003728 -0.000002358 0.000000448 -0.000003780 -0.000002306 0.000002898 -0.000004064 0.000000456 0.000003532 -0.000010723 0.000000166 0.000017062 204.16219999999993 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000088187 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4470.inp" -scrdir="/scratch/" chk=000088187-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088187 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000167 0.000046 0.043663 0.012212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.071873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.9432422464 172 396 172 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 204.16219999999993 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865508 0.000000 1.616597 2.817075 0.000000 1.633026 2.815225 2.803175 0.000000 6.859500 7.494311 7.295166 7.791592 0.000000 3.167359 3.834746 4.669846 2.814762 6.107542 0.000000 4.639440 5.200674 5.419693 5.488079 2.486002 3.740752 0.000000 1.847450 2.797807 2.872366 2.867975 5.072982 2.475683 2.794277 0.000000 6.162936 6.629637 6.894523 6.976492 1.473776 4.984512 1.524603 4.318496 0.000000 2.855187 3.596079 4.155822 3.212693 4.907901 1.378933 2.485073 1.429665 3.873112 0.000000 4.149394 4.751336 5.265173 4.633651 3.707392 2.448656 1.404958 2.417045 2.537119 1.432495 0.000000 4.092008 4.684451 4.509082 5.273632 2.910752 4.264809 1.424573 2.427374 2.552951 2.886089 2.452561 0.000000 2.770021 3.505354 3.125958 4.103324 4.280519 3.773079 2.441991 1.410821 3.837231 2.502155 2.821520 1.402117 0.000000 8.304488 8.838960 8.739777 9.230956 1.473094 7.400683 3.825019 6.505874 2.484428 6.260553 4.966298 4.308449 5.700634 0.000000 6.572646 6.737896 7.339478 7.475675 2.088807 5.464190 2.155189 4.775247 1.110565 4.375226 3.103229 2.987498 4.246951 2.657390 0.000000 6.641135 7.166186 7.522768 7.223687 2.178027 4.929815 2.170307 4.810297 1.119628 4.051669 2.623329 3.455439 4.604083 2.841040 1.779688 0.000000 5.026439 5.564099 6.246787 5.254545 4.025510 2.668400 2.170101 3.414082 2.736085 2.175142 1.097587 3.446288 3.919046 5.083853 3.264090 2.362476 0.000000 4.952573 5.473318 5.106719 6.240078 2.593143 5.356959 2.174473 3.431081 2.737020 3.978477 3.432656 1.092814 2.182970 3.852877 3.043459 3.790512 4.334511 0.000000 2.841333 3.524576 2.629861 4.364254 4.961198 4.642675 3.446759 2.168449 4.732669 3.477802 3.916159 2.182776 1.095040 6.335924 5.079400 5.585038 5.013663 2.544914 0.000000 6.745916 7.624731 7.093911 7.589704 1.027495 6.042467 2.712416 5.020379 2.088794 4.883101 3.791289 3.049293 4.278637 2.098190 2.970459 2.553561 4.130877 2.817663 4.930519 0.000000 4.181168 4.732645 5.681818 3.698073 6.274895 1.016254 4.047048 3.384552 5.061470 2.080466 2.647700 4.844425 4.580769 7.456712 5.527343 4.787400 2.429964 5.916055 5.525158 6.232734 0.000000 2.729558 3.485253 4.247395 1.947116 6.951493 1.027197 4.567557 2.700880 5.902124 2.089415 3.373864 4.863798 4.104123 8.294720 6.384630 5.912764 3.687296 5.945959 4.798088 6.832407 1.770308 0.000000 8.565813 8.873572 9.027414 9.581550 2.117082 7.737287 4.118446 6.783108 2.771139 6.577548 5.293282 4.536746 5.931405 1.106171 2.476194 3.247805 5.429784 4.014510 6.527676 2.988604 7.804126 8.639550 0.000000 8.860789 9.495103 9.122178 9.840506 2.115644 8.200437 4.598450 7.122756 3.423079 7.017847 5.801379 4.847091 6.196468 1.103906 3.671019 3.830186 6.001358 4.221855 6.699173 2.390325 8.316877 9.047077 1.782871 0.000000 8.848545 9.418642 9.413961 9.620842 2.187535 7.561618 4.264375 7.016374 2.813107 6.557617 5.181940 5.020312 6.388592 1.117562 3.039889 2.715177 5.063898 4.742057 7.130084 2.608855 7.470274 8.505501 1.792933 1.797521 0.000000 2.361542 1.002046 2.975734 3.039149 8.455482 4.587134 6.184596 3.683962 7.623419 4.502393 5.718344 5.609828 4.367251 9.808650 7.731169 8.161411 6.511224 6.354132 4.226487 8.558531 5.474625 4.066606 9.840563 10.437569 10.405831 0.000000 C8H12N2O3S 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 0 204.16219999999993 AuxInfo=1/0/N:14,12,13,11,9,7,10,8,6,5,2,3,4,1/E:(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1/rA:26SOO1O1NNC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s8;s7s10;s7;s8s12;s5;s9;s9;s11;s12;s13;s5;s6;s6;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4226698 0.2749152 0.2479410 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= 6328 NPrTT= 31704 LenC2= 5634 LenP2D= 18438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.02D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.61338304394 -1043.72051799651 -0.107134952567 -1043.36904255985 0.351475436661 -1043.16479001337 0.204252546478 -1043.16490197550 -0.000111962126 -1043.37448937742 -0.209587401918 -1042.14229665015 1.232192727273 -1043.31320833188 -1.170911681732 -1044.09449313846 -0.781284806582 -1043.50898873926 0.585504399203 -1044.16421615524 -0.655227415984 -1044.23039756971 -0.066181414473 -1044.23274379035 -0.002346220632 -1044.23319806875 -0.000454278408 -1044.23327339340 -0.000075324645 -1044.23330974945 -0.000036356056 -1044.23331351727 -0.000003767815 -1044.23331793262 -0.000004415355 -1044.23331988984 -0.000001957214 -1044.23332009285 -0.000000203010 -1044.23332011057 -0.000000017721 -1044.23332011331 -0.000000002742 -1044.23332011339 -0.000000000084 -1044.23332011343 -0.000000000033 -1044.23332011 24 1.040142903251e+03 -4.473093852344e+03 1.379774386733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.09D-15 1.23D-09 XBig12= 4.22D+02 8.66D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 2.25D+02 2.80D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 6.68D-01 1.44D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 3.71D-04 2.14D-03. 58 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 8.52D-08 3.11D-05. 8 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 6.22D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 2.00D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.005 0.489 141.996 -3.543 0.095 86.923 336.882 16.247 358.932 -23.596 1.431 184.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.600S 2017-06-16T07:29:08.000+02:00 -88.32033 -18.79826 -18.78381 -18.78320 -14.02331 -13.99258 -9.98876 -9.96145 -9.93875 -9.93521 -9.93287 -9.92227 -9.92078 -9.91005 -7.91066 -5.93033 -5.92917 -5.92791 -1.00146 -0.91372 -0.89970 -0.86586 -0.83369 -0.78970 -0.73247 -0.68617 -0.66844 -0.62182 -0.58518 -0.57929 -0.54934 -0.50009 -0.49224 -0.47291 -0.46627 -0.44594 -0.42906 -0.41572 -0.41057 -0.40593 -0.39733 -0.37644 -0.37073 -0.36374 -0.35340 -0.34042 -0.33086 -0.32356 -0.29253 -0.28197 -0.27452 -0.26411 -0.25878 -0.24601 -0.24583 -0.19775 -0.17820 -0.11765 -0.07948 -0.04540 -0.03091 -0.00313 0.00906 0.05202 0.05876 0.06108 0.08340 0.09281 0.10058 0.11447 0.12382 0.13281 0.14661 0.16226 0.16631 0.17005 0.17715 0.18609 0.19778 0.21551 0.22331 0.22891 0.24402 0.25983 0.26567 0.27140 0.29324 0.30332 0.30950 0.32511 0.33146 0.34340 0.35714 0.36373 0.36775 0.37170 0.38172 0.39657 0.39936 0.41282 0.42293 0.42373 0.43790 0.45716 0.46766 0.49264 0.50964 0.53329 0.54343 0.55536 0.58629 0.59715 0.59950 0.61809 0.62285 0.63479 0.65702 0.66319 0.70662 0.72535 0.73846 0.76619 0.79018 0.79499 0.81304 0.82303 0.83650 0.84227 0.85428 0.86009 0.89901 0.91383 0.95003 0.95935 0.98799 1.00587 1.01233 1.02170 1.05627 1.06534 1.07750 1.08935 1.11344 1.14361 1.16931 1.20116 1.26939 1.30480 1.33373 1.39335 1.39802 1.44807 1.47568 1.59968 5.01618 5.05714 5.08820 7.31871 22.29233 22.52014 22.54396 22.56961 22.62044 22.64758 22.70324 22.76702 31.47748 31.48736 41.35987 41.41169 41.45566 191.55236 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 S O O O N N C C C C C C C C H H H H H H H H H H H H 0.983665 -0.562381 -0.500038 -0.538015 -0.320010 -0.694682 0.516698 -0.303110 -0.488654 0.560889 -0.620076 -0.398867 -0.215540 -0.623575 0.229800 0.199242 0.235947 0.288112 0.275503 0.266308 0.313581 0.367179 0.228837 0.227479 0.193152 0.378558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N N C C C C C C C C 0.983665 -0.183823 -0.500038 -0.538015 -0.053703 -0.013922 0.516698 -0.303110 -0.059613 0.560889 -0.384128 -0.110755 0.059963 0.025893 0.00000 -1.82848813e+00 1.23828084e+00 3.24293788e-01 2.03004661e+02 4.88835814e-01 1.41996457e+02 -3.54272705e+00 9.46629144e-02 8.69233579e+01 -7.1335 -4.6272 -0.0013 0.0004 0.0009 5.4684 34.3567 48.9664 68.2547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8537 48.8296 68.2092 82.5187 116.4092 161.2559 173.2951 186.7529 225.6161 229.1187 232.8126 272.0735 287.9026 318.3879 328.8457 344.8830 360.1503 414.9831 444.7758 459.5973 508.4579 539.9484 547.7038 594.6947 643.5969 669.9998 683.0133 739.9230 749.1558 813.6901 825.1988 875.0759 924.1760 946.4781 967.6498 978.2654 982.7819 986.5315 1045.2333 1075.9544 1108.4651 1133.4914 1145.4730 1166.0987 1189.2356 1234.6387 1277.9788 1313.9648 1349.6217 1392.6717 1434.5925 1450.6137 1461.2795 1465.3071 1475.1885 1480.9470 1494.6498 1570.4440 1622.4346 1646.4581 2852.6484 2879.1781 2970.8442 3014.8437 3080.2278 3117.7923 3150.2393 3179.1892 3404.9865 3465.9306 3473.1646 3652.2722 4.0177 4.7557 3.1857 2.3873 4.3798 4.5265 1.9757 3.2638 1.8753 2.7114 3.7967 2.6783 4.8992 3.1656 5.6978 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