Gaussian 09 GINC-KIMIK2021 CBGUSER 000154614 EM64L-G09RevD.01 30-Aug-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 240.19429999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,8,12,9,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s1s7;s1s6s10;s8;s8;s13;s14;s15s16;s10;s5;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13401.inp" -scrdir="/scratch/" chk=000154614.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154614 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 2 3 4 5 5 5 6 7 7 7 8 8 10 10 11 13 13 14 14 15 15 16 16 17 11 12 9 6 6 8 9 19 12 9 10 11 13 14 12 18 20 15 21 16 22 17 23 17 24 25 1.7124 1.7122 1.2263 1.2633 1.2634 1.3953 1.4011 1.0167 1.4023 1.4865 1.3977 1.3528 1.3948 1.3949 1.3775 1.083 1.0812 1.3949 1.0808 1.3949 1.0871 1.395 1.0863 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 3 3 4 9 9 10 5 5 13 2 2 5 7 7 12 1 1 7 1 1 6 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 19 19 4 12 12 10 11 11 13 14 14 5 7 7 12 18 18 7 20 20 6 10 10 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 91.8035 128.0051 114.3701 117.609 120.6255 119.692 119.6825 123.8682 120.7994 115.3324 119.9918 120.0056 120.0026 126.8567 117.7519 115.3804 110.4802 126.4408 123.0733 110.3413 120.1056 129.5529 119.2111 112.0425 128.7464 119.9959 124.4438 115.5603 119.9984 120.8046 119.197 120.0094 120.0819 119.9087 120.006 120.0082 119.9857 119.9876 120.0066 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 9 9 19 19 8 8 19 19 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 13 13 7 7 18 18 8 8 21 21 8 8 22 22 13 13 23 23 14 14 24 24 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 12 12 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 20 6 10 13 14 13 14 2 7 2 7 1 10 1 10 2 5 2 5 12 18 12 18 1 20 1 20 15 21 15 21 16 22 16 22 1 6 1 6 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 -0.0118 -179.8538 -179.999 0.0068 0.0043 -179.9807 -178.5031 1.5119 -0.009 -178.7665 178.4567 -0.3008 179.9962 -0.0106 -0.0143 179.9788 154.1243 -26.999 -25.876 153.0007 179.9904 -0.8599 -0.0093 179.1404 -179.9854 -0.1627 0.0143 179.837 -179.9909 0.0129 -0.0059 179.9979 179.9966 0.0019 0.0116 -179.9832 -0.0001 -179.9936 -179.1838 0.8227 -0.0048 179.9974 179.9916 -0.0061 -0.0065 -179.9964 179.9883 -0.0016 0.0099 -179.9941 -179.9923 0.0037 -0.0042 179.9998 179.9856 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6387 LenP2D= 21046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.09D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.01443 0.01600 0.01663 0.01718 0.01839 0.01930 0.02039 0.02107 0.02151 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02174 0.02255 0.02417 0.03919 0.04615 0.10484 0.14509 0.14648 0.15967 0.16000 0.16001 0.16006 0.16016 0.16154 0.21889 0.21945 0.22135 0.23080 0.23300 0.23944 0.24042 0.24472 0.24911 0.25011 0.25563 0.27770 0.28860 0.32022 0.34274 0.35176 0.35243 0.35265 0.35369 0.35587 0.35707 0.36006 0.39634 0.42182 0.42957 0.44176 0.44759 0.44946 0.45692 0.46378 0.46469 0.46511 0.46770 0.48467 0.52105 0.58866 0.76149 0.79141 0.87351 RFO step: Lambda=-2.79981180D-07. 1 2 3 0.00119370 0.00000105 0.00000000 0.00000072 0.00000032 0.00000032 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 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 3.35652 3.40699 2.39944 2.44753 2.44754 2.69614 2.62842 1.93145 2.72960 2.84250 2.72138 2.64131 2.68464 2.68655 2.62183 2.06412 2.05896 2.66785 2.06166 2.66190 2.07554 2.67115 2.07042 2.67351 2.06979 2.06916 1.54443 2.24283 1.99909 2.04127 2.18181 2.04814 2.05324 2.24763 2.07733 1.95822 2.15080 2.04049 2.09189 2.16955 2.10332 2.01032 1.96206 2.21979 2.10133 1.98498 2.10613 2.19207 2.10462 1.97508 2.20349 2.07850 2.08744 2.11725 2.09924 2.09431 2.08964 2.11697 2.07454 2.09168 2.09772 2.08640 2.09907 2.08206 2.10183 2.09930 -0.00043 -3.14150 -3.14149 0.00034 0.00577 -3.13692 -3.13611 0.00439 0.00143 -3.14012 -3.13986 0.00177 3.14128 -0.00057 -0.00014 3.14119 -3.13823 0.00332 0.00253 -3.13910 3.14065 -0.00071 -0.00016 -3.14152 -3.14048 0.00057 0.00042 3.14146 3.14010 -0.00223 -0.00037 3.14048 -3.14017 0.00141 0.00037 -3.14124 -0.00017 -3.14152 3.14121 -0.00013 0.00012 -3.14141 -3.14072 0.00094 -0.00011 3.14158 3.14149 0.00000 0.00013 -3.14159 -3.14153 -0.00006 -0.00014 3.14159 3.14136 -0.00011 0.00015 0.00002 -0.00006 -0.00016 0.00002 -0.00006 0.00002 -0.00004 -0.00004 -0.00003 0.00004 -0.00017 -0.00001 -0.00001 -0.00011 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00007 0.00001 0.00006 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00007 0.00004 0.00002 -0.00010 -0.00004 0.00014 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00007 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00011 0.00007 0.00001 -0.00016 -0.00014 0.00009 0.00011 -0.00034 -0.00010 -0.00059 -0.00035 -0.00004 0.00004 -0.00006 0.00002 -0.00132 -0.00155 -0.00113 -0.00136 0.00014 -0.00010 -0.00004 -0.00027 -0.00011 -0.00002 0.00004 0.00013 0.00006 0.00012 0.00003 0.00009 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 -0.00005 0.00023 0.00016 -0.00002 -0.00002 -0.00008 -0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00049 0.00001 -0.00010 -0.00014 0.00010 -0.00006 0.00014 -0.00009 -0.00001 -0.00008 0.00012 -0.00024 0.00005 0.00003 -0.00018 -0.00002 -0.00002 -0.00007 0.00000 -0.00006 -0.00003 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00016 -0.00012 -0.00004 0.00016 0.00008 0.00004 -0.00012 0.00013 -0.00014 0.00001 -0.00004 -0.00003 0.00006 -0.00023 -0.00017 0.00040 -0.00001 -0.00004 0.00005 0.00001 -0.00030 0.00029 0.00001 0.00015 -0.00016 -0.00006 -0.00023 0.00029 -0.00006 -0.00004 0.00010 0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00003 0.00060 0.00035 -0.00053 -0.00045 -0.00091 -0.00069 -0.00163 -0.00141 0.00022 -0.00004 0.00095 0.00070 -0.00005 -0.00014 -0.00010 -0.00018 0.00330 0.00355 0.00321 0.00345 0.00015 0.00112 0.00024 0.00121 -0.00052 -0.00026 -0.00060 -0.00035 0.00031 0.00061 0.00008 0.00038 -0.00032 -0.00032 -0.00011 -0.00011 0.00021 0.00029 -0.00068 -0.00060 -0.00005 -0.00005 -0.00035 -0.00035 0.00010 -0.00001 0.00010 -0.00001 0.00004 0.00006 0.00004 0.00006 -0.00007 -0.00009 0.00004 0.00002 0.00056 0.00006 -0.00009 -0.00015 0.00011 -0.00005 0.00016 -0.00009 0.00000 -0.00012 0.00014 -0.00028 0.00005 0.00003 -0.00022 -0.00002 -0.00003 -0.00008 0.00000 -0.00006 -0.00004 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 -0.00017 -0.00012 -0.00003 0.00015 0.00007 0.00005 -0.00012 0.00006 -0.00010 0.00004 -0.00004 -0.00003 0.00007 -0.00023 -0.00017 0.00040 0.00000 -0.00012 0.00013 -0.00001 -0.00032 0.00033 -0.00001 0.00014 -0.00013 -0.00007 -0.00027 0.00034 -0.00007 -0.00005 0.00012 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00004 0.00006 -0.00003 -0.00003 0.00057 0.00024 -0.00046 -0.00045 -0.00107 -0.00083 -0.00155 -0.00130 -0.00013 -0.00014 0.00036 0.00035 -0.00009 -0.00010 -0.00015 -0.00016 0.00199 0.00199 0.00208 0.00208 0.00029 0.00102 0.00020 0.00094 -0.00063 -0.00029 -0.00056 -0.00021 0.00037 0.00073 0.00012 0.00048 -0.00036 -0.00035 -0.00013 -0.00012 0.00023 0.00024 -0.00045 -0.00044 -0.00007 -0.00006 -0.00043 -0.00043 0.00009 0.00000 0.00008 -0.00001 0.00003 0.00007 0.00003 0.00006 -0.00004 -0.00008 0.00005 0.00002 3.35708 3.40705 2.39935 2.44738 2.44765 2.69608 2.62858 1.93136 2.72960 2.84239 2.72152 2.64103 2.68469 2.68659 2.62162 2.06410 2.05893 2.66778 2.06166 2.66183 2.07550 2.67106 2.07041 2.67350 2.06978 2.06914 1.54426 2.24271 1.99906 2.04142 2.18188 2.04819 2.05311 2.24769 2.07723 1.95826 2.15076 2.04046 2.09196 2.16932 2.10315 2.01071 1.96206 2.21967 2.10145 1.98497 2.10581 2.19240 2.10461 1.97522 2.20336 2.07843 2.08716 2.11759 2.09917 2.09426 2.08975 2.11698 2.07450 2.09170 2.09771 2.08644 2.09903 2.08212 2.10180 2.09927 0.00014 -3.14126 3.14124 -0.00011 0.00470 -3.13774 -3.13766 0.00309 0.00131 -3.14025 -3.13951 0.00212 3.14119 -0.00067 -0.00029 3.14103 -3.13625 0.00532 0.00461 -3.13702 3.14094 0.00031 0.00005 -3.14058 -3.14111 0.00028 -0.00014 3.14125 3.14047 -0.00151 -0.00025 3.14096 -3.14053 0.00105 0.00024 -3.14136 0.00006 -3.14128 3.14077 -0.00057 0.00005 -3.14147 -3.14115 0.00051 -0.00002 3.14158 3.14158 -0.00001 0.00017 -3.14152 -3.14150 0.00000 -0.00018 3.14151 3.14141 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000038 0.005409 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.941232e-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 2 3 4 5 5 5 6 7 7 7 8 8 10 10 11 13 13 14 14 15 15 16 16 17 11 12 9 6 6 8 9 19 12 9 10 11 13 14 12 18 20 15 21 16 22 17 23 17 24 25 1.7762 1.8029 1.2697 1.2952 1.2952 1.4267 1.3909 1.0221 1.4444 1.5042 1.4401 1.3977 1.4207 1.4217 1.3874 1.0923 1.0896 1.4118 1.091 1.4086 1.0983 1.4135 1.0956 1.4148 1.0953 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-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 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 11 8 8 9 3 3 4 9 9 10 5 5 13 2 2 5 7 7 12 1 1 7 1 1 6 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 9 19 19 4 12 12 10 11 11 13 14 14 5 7 7 12 18 18 7 20 20 6 10 10 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 88.4893 128.5045 114.5394 116.9561 125.0085 117.3497 117.6418 128.7798 119.0223 112.1979 123.2319 116.9116 119.8565 124.3058 120.5115 115.1827 112.4179 127.1848 120.3973 113.7311 120.6725 125.5964 120.5857 113.1639 126.2505 119.0892 119.6013 121.3095 120.2776 119.995 119.7274 121.2935 118.8623 119.8442 120.1903 119.5419 120.2678 119.293 120.426 120.2809 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 11 11 9 9 19 19 8 8 19 19 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 5 5 14 14 5 5 13 13 7 7 18 18 8 8 21 21 8 8 22 22 13 13 23 23 14 14 24 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 12 12 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 20 6 10 13 14 13 14 2 7 2 7 1 10 1 10 2 5 2 5 12 18 12 18 1 20 1 20 15 21 15 21 16 22 16 22 1 6 1 6 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -0.0244 -179.9946 180.0061 0.0192 0.3306 -179.7321 -179.686 0.2513 0.0821 -179.9155 -179.901 0.1014 179.9821 -0.0328 -0.0081 179.977 -179.8075 0.1902 0.145 -179.8573 179.9462 -0.0409 -0.0089 -179.996 -179.936 0.0325 0.024 179.9925 179.9145 -0.128 -0.021 179.9365 -179.9185 0.0807 0.021 -179.9798 -0.0098 -179.9958 179.9783 -0.0077 0.0068 -179.9893 -179.9499 0.054 -0.0065 179.9993 179.9943 0.0001 0.0077 -179.9998 -179.9963 -0.0037 -0.0078 179.9996 179.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19429999999988 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,8,12,9,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s1s7;s1s6s10;s8;s8;s13;s14;s15s16;s10;s5;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.461248 0.000000 3.862533 6.458734 0.000000 2.890977 6.831441 2.195104 0.000000 4.916424 2.351192 5.478479 6.506812 0.000000 2.691095 5.942876 1.263326 1.263436 5.374884 0.000000 2.524480 2.326239 4.242677 4.559947 2.440940 3.647691 0.000000 6.283929 2.998100 6.720696 7.878160 1.395282 6.722000 3.789412 0.000000 3.955842 1.226338 5.409937 6.005477 1.401072 5.010664 1.486526 2.513403 0.000000 2.568997 3.582825 2.890378 3.615341 2.923196 2.506450 1.397682 4.296654 2.545389 0.000000 1.712428 2.796887 4.740499 4.401267 3.647022 3.823963 1.352795 4.918829 2.469652 2.324131 0.000000 1.712236 4.579685 2.306009 2.305991 4.254759 1.402348 2.280004 5.642181 3.702445 1.377535 2.459413 0.000000 6.901525 2.847578 7.850417 8.823717 2.416147 7.724457 4.426420 1.394760 2.957004 5.226603 5.346190 6.529128 0.000000 7.245221 4.377789 7.049240 8.475246 2.416466 7.268458 4.833417 1.394935 3.752394 5.035356 6.044495 6.372007 2.415978 0.000000 8.293391 4.171924 9.089330 10.169384 3.690695 9.044096 5.816295 2.415848 4.351298 6.562605 6.731255 7.886315 1.394878 2.789636 0.000000 8.581517 5.334907 8.407109 9.868566 3.690944 8.657912 6.131731 2.416018 4.926509 6.411365 7.298205 7.756754 2.789768 1.394865 2.415904 0.000000 9.043718 5.251941 9.335107 10.638849 4.185135 9.457530 6.544762 2.789853 5.167093 7.068543 7.592967 8.424108 2.416189 2.416042 1.394964 1.394856 0.000000 3.611181 4.035491 2.743503 4.093924 2.776390 2.852344 2.219135 4.012855 2.892300 1.082978 3.353742 2.167642 5.113638 4.503909 6.354417 5.874961 6.675619 0.000000 4.798343 3.216037 4.749689 5.977838 1.016739 4.797814 2.548079 2.037477 2.077767 2.540098 3.829309 3.850919 3.296070 2.528316 4.451757 3.917507 4.696926 2.144974 0.000000 2.441102 2.715156 5.808024 5.299259 4.136369 4.844312 2.205002 5.248312 2.837305 3.370968 1.081250 3.512173 5.418408 6.480730 6.754882 7.633396 7.751479 4.361275 4.514923 0.000000 6.540173 2.171076 7.975319 8.713324 2.722042 7.694413 4.181859 2.195119 2.712617 5.197971 4.894335 6.409544 1.080757 3.422903 2.101094 3.868183 3.363484 5.285236 3.721528 4.795201 0.000000 7.111714 4.918104 6.421609 7.997404 2.663601 6.778312 4.862497 2.163521 4.064066 4.775928 6.124928 6.048289 3.406484 1.087107 3.876666 2.146359 3.395715 4.097002 2.333594 6.707774 4.340447 0.000000 8.908200 4.576356 9.983191 10.952188 4.568350 9.864338 6.490867 3.400831 5.004615 7.361443 7.277115 8.650502 2.155169 3.875939 1.086304 3.399749 2.153405 7.240562 5.409636 7.160489 2.405933 4.962957 0.000000 9.379801 6.371426 8.855188 10.450077 4.567754 9.226295 6.987032 3.400339 5.875860 7.119308 8.190487 8.438383 3.875889 2.154222 3.400114 1.086121 2.153976 6.479421 4.615479 8.586902 4.954102 2.468380 4.296395 0.000000 10.122522 6.247449 10.377623 11.717298 5.271193 10.530163 7.624172 3.875911 6.232378 8.150930 8.653743 9.508341 3.400388 3.400257 2.154243 2.154137 1.086058 7.736479 5.765653 8.772808 4.248584 4.290367 2.479754 2.480806 0.000000 1.1311153 0.1773040 0.1550459 -14.06368 -10.03317 -10.00684 -9.97206 -9.96491 -9.96434 -9.95844 -9.91905 -9.91582 -9.90997 -9.90773 -9.90359 -7.77576 -5.79727 -5.79137 -5.78766 -1.15440 -0.99894 -0.98128 -0.90087 -0.89544 -0.79412 -0.78428 -0.74925 -0.69851 -0.69354 -0.67300 -0.61639 -0.58398 -0.56492 -0.53952 -0.53075 -0.51964 -0.50552 -0.49903 -0.47845 -0.45959 -0.44976 -0.42839 -0.42408 -0.41858 -0.41006 -0.40215 -0.39066 -0.38830 -0.37564 -0.35749 -0.34946 -0.32753 -0.31825 -0.29464 -0.28564 -0.27663 -0.27501 -0.27065 -0.24637 -0.24010 -0.23012 -0.21231 -0.15157 -0.09062 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31.49023 41.44840 41.54169 41.56405 191.69931 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.17079 -18.80737 -18.80689 -18.76213 -14.23354 -14.06368 -10.03317 -10.00684 -9.97206 -9.96491 -9.96434 -9.95844 -9.91905 -9.91582 -9.90997 -9.90773 -9.90359 -7.77576 -5.79727 -5.79137 -5.78766 -1.15440 -0.99894 -0.98128 -0.90087 -0.89544 -0.79412 -0.78428 -0.74925 -0.69851 -0.69354 -0.67300 -0.61639 -0.58398 -0.56492 -0.53952 -0.53075 -0.51964 -0.50552 -0.49903 -0.47845 -0.45959 -0.44976 -0.42839 -0.42408 -0.41858 -0.41006 -0.40215 -0.39066 -0.38830 -0.37564 -0.35749 -0.34946 -0.32753 -0.31825 -0.29464 -0.28564 -0.27663 -0.27501 -0.27065 -0.24637 -0.24010 -0.23012 -0.21231 -0.15157 -0.09062 -0.04785 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4.595710 0.000000 4.005768 6.630048 0.000000 2.990208 7.041997 2.297768 0.000000 5.099573 2.353204 5.496990 6.653921 0.000000 2.826130 6.154895 1.295177 1.295185 5.488082 0.000000 2.665844 2.411257 4.274755 4.677178 2.444924 3.744164 0.000000 6.494497 2.995547 6.764942 8.056503 1.426733 6.865273 3.828943 0.000000 4.090231 1.269731 5.479772 6.151560 1.390901 5.143177 1.504187 2.537933 0.000000 2.672688 3.771014 2.860045 3.653518 3.001086 2.526136 1.440095 4.410898 2.655169 0.000000 1.776194 2.829861 4.795664 4.499813 3.721656 3.914073 1.397721 5.021987 2.501240 2.355512 0.000000 1.802902 4.747155 2.341551 2.345168 4.361171 1.444440 2.350044 5.781236 3.808357 1.387414 2.497293 0.000000 7.159740 2.916769 8.000762 9.081990 2.505075 7.959498 4.556865 1.420651 3.072861 5.441895 5.507761 6.750060 0.000000 7.448128 4.392849 6.974083 8.587876 2.427510 7.326718 4.837054 1.421663 3.764627 5.068765 6.147151 6.452025 2.459734 0.000000 8.568656 4.280190 9.205384 10.417480 3.773135 9.261171 5.952996 2.441616 4.479317 6.765010 6.918863 8.101304 1.411768 2.814755 0.000000 8.810456 5.392021 8.337228 9.993743 3.729457 8.728878 6.171523 2.454522 4.980348 6.473700 7.436179 7.858347 2.839156 1.408615 2.440585 0.000000 9.315525 5.354360 9.367626 10.839046 4.261850 9.614364 6.651057 2.836852 5.276952 7.217453 7.777034 8.598246 2.462552 2.447458 1.413510 1.414762 0.000000 3.711762 4.300572 2.614051 4.074919 2.884942 2.803086 2.273402 4.164146 3.057365 1.092284 3.404772 2.156761 5.387230 4.524480 6.600146 5.925807 6.841080 0.000000 5.009038 3.231915 4.695759 6.106741 1.022080 4.871068 2.534562 2.071589 2.065940 2.551370 3.926676 3.934895 3.376679 2.517479 4.513188 3.923489 4.743891 2.109040 0.000000 2.513258 2.609086 5.880801 5.436355 4.163053 4.960380 2.216669 5.296329 2.794854 3.400168 1.089555 3.566951 5.502682 6.559471 6.884116 7.750615 7.898683 4.409536 4.590605 0.000000 6.729116 2.202507 8.124901 8.938300 2.752356 7.907950 4.278318 2.177082 2.786911 5.390786 4.993100 6.594433 1.090985 3.445827 2.187263 3.930102 3.455348 5.554447 3.752869 4.799326 0.000000 7.267177 4.899008 6.235175 8.032633 2.636122 6.744815 4.798392 2.188301 4.024082 4.710058 6.179550 6.049349 3.455212 1.098326 3.913078 2.173676 3.440692 3.972399 2.274618 6.757206 4.353245 0.000000 9.199187 4.710212 10.150391 11.237297 4.663268 10.123671 6.660711 3.430463 5.158221 7.603972 7.484852 8.899696 2.164884 3.910365 1.095617 3.434840 2.177097 7.536609 5.485762 7.301629 2.507722 5.008690 0.000000 9.591681 6.425436 8.706945 10.523783 4.595932 9.237344 7.000792 3.443796 5.915588 7.132619 8.316297 8.497209 3.934419 2.169161 3.437170 1.095284 2.182497 6.456663 4.603248 8.706935 5.025342 2.493287 4.345734 0.000000 10.406383 6.368721 10.406084 11.920433 5.356678 10.688392 7.742958 3.931802 6.356594 8.306573 8.853631 9.688944 3.452823 3.440341 2.182785 2.182363 1.094954 7.905004 5.817806 8.940322 4.359789 4.345141 2.513256 2.518952 0.000000 1.0683922 0.1714729 0.1477588 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6336 LenP2D= 20792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.79D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1155.55678515923 -1155.61317849288 -0.056393333654 -1153.26018958027 2.352988912613 -1155.72139657777 -2.461206997506 -1155.48434666312 0.237049914652 -1156.03412207548 -0.549775412357 -1156.03979333218 -0.005671256705 -1156.06659659024 -0.026803258053 -1156.06904480744 -0.002448217205 -1156.06928889394 -0.000244086496 -1156.06931545926 -0.000026565320 -1156.06931875220 -0.000003292944 -1156.06932937750 -0.000010625296 -1156.06932330247 0.000006075033 -1156.06933028858 -0.000006986111 -1156.06933034223 -0.000000053654 -1156.06933048416 -0.000000141928 -1156.06933054712 -0.000000062962 -1156.06933055224 -0.000000005118 -1156.06933055251 -0.000000000272 -1156.06933055256 -0.000000000049 -1156.06933055257 -0.000000000013 -1156.06933055 22 1.152994453042e+03 -5.109783838201e+03 1.603686341792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39352412e+00 -1.11037880e-01 5.02766402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.051472551 -0.039972493 0.015432033 -0.031330745 -0.050680292 -0.011534253 -0.024938352 0.036926885 -0.011435865 0.037763324 -0.026569487 0.010994412 0.019202534 -0.001567218 -0.000102271 0.005776202 0.013593176 -0.003713242 -0.050074172 0.022231867 -0.004854955 0.001952588 -0.012431147 -0.003689635 0.018194745 0.040562625 0.010074422 0.009255205 0.022171326 -0.002334775 0.006548973 -0.027988655 0.006746184 -0.012345303 0.012557548 -0.004486900 -0.017162315 -0.020669702 -0.005592123 0.001716337 0.014150212 0.003422822 -0.004027992 -0.000055139 -0.000177762 -0.001609118 0.008243727 0.001921251 -0.016870703 0.001394000 -0.000514899 -0.000898316 0.004608847 -0.002724230 0.005542715 0.001665782 0.001991539 -0.004307659 -0.002893438 -0.000703198 0.011564608 -0.002267349 0.000008811 0.005420282 0.005135475 0.001404160 -0.002555069 -0.005199684 -0.001319434 -0.001784712 0.005772801 0.001222465 -0.006505610 0.001280333 -0.000034559 0.051472551 0.017109095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.09531565084 -1156.09534678033 -0.000031129488 -1156.09534213001 0.000004650319 -1156.09534704641 -0.000004916394 -1156.09534712861 -0.000000082198 -1156.09534720137 -0.000000072764 -1156.09534720729 -0.000000005918 -1156.09534720749 -0.000000000198 -1156.09534720752 -0.000000000039 -1156.09534720748 0.000000000044 -1156.09534721 10 1.151600083789e+03 -5.056743963469e+03 1.578093621600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.175016 -18.816085 -18.815686 -18.761290 -14.232792 -14.069704 -10.037527 -10.014690 -9.979453 -9.973759 -9.972270 -9.970294 -9.926222 -9.922792 -9.918582 -9.916825 -9.913936 -7.775912 -5.797787 -5.792802 -5.787644 -1.125643 -0.976331 -0.970268 -0.888746 -0.868169 -0.787335 -0.764259 -0.739220 -0.696140 -0.690867 -0.664004 -0.613248 -0.579562 -0.557258 -0.532645 -0.531995 -0.523094 -0.494527 -0.488193 -0.475643 -0.458772 -0.452177 -0.418660 -0.416233 -0.413889 -0.405574 -0.400114 -0.389278 -0.377406 -0.372773 -0.361519 -0.342793 -0.332988 -0.318022 -0.290667 -0.285307 -0.276491 -0.273938 -0.261181 -0.255103 -0.240557 -0.231976 -0.214430 -0.158199 -0.104057 -0.057774 -0.051702 -0.046858 -0.034389 0.005563 0.022472 0.031863 0.059448 0.080217 0.091661 0.094561 0.116346 0.120179 0.125735 0.133030 0.149621 0.152358 0.162889 0.171647 0.190243 0.206475 0.210834 0.223761 0.225212 0.235692 0.240925 0.259724 0.265838 0.276404 0.277397 0.277795 0.296013 0.297400 0.299728 0.308612 0.317177 0.325169 0.330298 0.339535 0.347627 0.355147 0.362016 0.377272 0.380444 0.380558 0.385554 0.391852 0.394445 0.407962 0.419151 0.427033 0.439933 0.440319 0.462987 0.470105 0.478549 0.494042 0.506501 0.512944 0.518960 0.523932 0.558742 0.564794 0.566512 0.589094 0.590917 0.602181 0.607200 0.615367 0.628697 0.646609 0.658392 0.694360 0.696317 0.714259 0.723000 0.761087 0.771506 0.797971 0.831357 0.836095 0.845283 0.870603 0.889240 0.905445 0.929356 0.937134 0.952948 0.976869 0.981405 1.006939 1.023855 1.046706 1.087032 1.122798 1.158971 1.184405 1.207403 1.272856 1.288046 1.322619 1.359160 1.414897 1.471223 1.521453 1.701328 1.728980 5.035933 5.071007 5.174733 7.406485 22.249018 22.315875 22.457978 22.526422 22.542246 22.550890 22.607444 22.618586 22.661180 22.686488 22.756083 31.323460 31.487026 41.431975 41.534090 41.544136 191.670252 121.095874 29.116961 29.117014 29.117313 22.046878 22.044344 15.957081 15.953402 15.953549 15.953771 15.957131 15.953978 15.954784 15.956072 15.955752 15.956152 15.954543 18.392950 17.455159 17.461243 17.470982 2.483908 2.431708 2.807046 2.123623 1.761505 1.561645 1.981097 2.040470 1.743631 1.623840 1.975077 1.773698 1.437069 1.591650 1.868202 1.512540 2.133828 1.412214 1.686565 1.854308 2.416527 1.375317 1.718592 1.236904 1.384767 1.552121 1.379504 1.297886 1.290080 2.194041 2.037271 1.228163 1.444334 1.375754 1.477681 2.068385 2.027025 2.409819 1.602485 2.576047 1.141069 2.412397 1.525314 2.383972 1.895353 2.035499 1.378939 2.166802 1.636816 2.729822 1.513594 1.994695 3.030504 1.377783 1.763503 1.603262 2.217683 1.233281 1.414252 1.358361 1.592274 2.064051 1.504950 1.684182 2.783494 1.490162 1.282637 1.824259 1.267740 1.266923 1.750997 1.302814 1.602013 1.525206 1.337141 1.498298 2.691438 1.426192 1.548758 1.784507 1.348506 1.872113 1.437548 1.864034 2.065108 1.456344 1.828525 1.696238 1.678673 2.090516 1.895712 2.151164 1.515225 2.534850 2.362030 2.283144 1.627698 2.374362 1.551008 2.064017 2.257281 2.657837 2.759262 2.495517 2.409468 2.086150 2.396223 2.659695 2.369849 2.187245 2.329978 2.167461 2.754008 2.463291 2.101659 1.960408 2.666636 2.720912 2.757017 2.345504 2.536822 2.413503 2.631600 2.417255 2.955391 2.645208 2.479723 2.773057 2.838197 2.894486 2.785544 2.993856 2.888332 2.737763 2.889791 2.985749 2.971671 3.045920 2.913490 2.702301 2.734080 2.613952 2.610744 2.736201 2.832696 3.124788 3.617353 3.802335 3.184144 4.919334 5.100779 5.325500 13.833583 13.884681 13.869020 29.802739 57.409594 57.408671 57.407874 57.405389 57.405094 57.403690 57.400421 57.392159 57.395876 57.386117 57.381274 80.066280 80.070904 105.851917 105.840723 105.842307 495.312349 1.151600083789D+03 PT2261.400S 2017-08-30T17:22:38.000+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 S O O O N N C C C C C C C C C C C H H H H H H H H 0.478435 -0.223797 -0.201138 -0.200758 -0.470390 0.092221 0.410107 0.501803 0.159791 -0.336380 -0.709413 -0.192662 -0.341394 -0.454915 -0.241938 -0.203002 -0.250013 0.296358 0.316737 0.322915 0.311430 0.228918 0.236071 0.235034 0.235979 0.00000 -14.06970 -10.03753 -10.01469 -9.97945 -9.97376 -9.97227 -9.97029 -9.92622 -9.92279 -9.91858 -9.91682 -9.91394 -7.77591 -5.79779 -5.79280 -5.78764 -1.12564 -0.97633 -0.97027 -0.88875 -0.86817 -0.78733 -0.76426 -0.73922 -0.69614 -0.69087 -0.66400 -0.61325 -0.57956 -0.55726 -0.53265 -0.53200 -0.52309 -0.49453 -0.48819 -0.47564 -0.45877 -0.45218 -0.41866 -0.41623 -0.41389 -0.40557 -0.40011 -0.38928 -0.37741 -0.37277 -0.36152 -0.34279 -0.33299 -0.31802 -0.29067 -0.28531 -0.27649 -0.27394 -0.26118 -0.25510 -0.24056 -0.23198 -0.21443 -0.15820 -0.10406 -0.05777 -0.05170 -0.04686 -0.03439 0.00556 0.02247 0.03186 0.05945 0.08022 0.09166 0.09456 0.11635 0.12018 0.12573 0.13303 0.14962 0.15236 0.16289 0.17165 0.19024 0.20648 0.21083 0.22376 0.22521 0.23569 0.24092 0.25972 0.26584 0.27640 0.27740 0.27779 0.29601 0.29740 0.29973 0.30861 0.31718 0.32517 0.33030 0.33954 0.34763 0.35515 0.36202 0.37727 0.38044 0.38056 0.38555 0.39185 0.39444 0.40796 0.41915 0.42703 0.43993 0.44032 0.46299 0.47010 0.47855 0.49404 0.50650 0.51294 0.51896 0.52393 0.55874 0.56479 0.56651 0.58909 0.59092 0.60218 0.60720 0.61537 0.62870 0.64661 0.65839 0.69436 0.69632 0.71426 0.72300 0.76109 0.77151 0.79797 0.83136 0.83609 0.84528 0.87060 0.88924 0.90545 0.92936 0.93713 0.95295 0.97687 0.98140 1.00694 1.02386 1.04671 1.08703 1.12280 1.15897 1.18441 1.20740 1.27286 1.28805 1.32262 1.35916 1.41490 1.47122 1.52145 1.70133 1.72898 5.03593 5.07101 5.17473 7.40649 22.24902 22.31587 22.45798 22.52642 22.54225 22.55089 22.60744 22.61859 22.66118 22.68649 22.75608 31.32346 31.48703 41.43197 41.53409 41.54414 191.67025 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.17502 -18.81608 -18.81569 -18.76129 -14.23279 -14.06970 -10.03753 -10.01469 -9.97945 -9.97376 -9.97227 -9.97029 -9.92622 -9.92279 -9.91858 -9.91682 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0.76078 0.01691 0.17522 0.23409 1.17434 0.81411 0.74761 0.55285 0.92939 0.90516 0.79203 0.15292 0.11379 0.26470 1.17442 0.81411 0.75647 0.53511 0.92447 0.93174 0.74505 0.03560 0.05016 0.24487 1.17442 0.81416 0.75735 0.51526 0.91074 0.94043 0.75218 -0.02276 0.11511 0.23925 1.17441 0.81418 0.75501 0.53097 0.93888 0.90739 0.75926 0.14359 -0.01919 0.24555 0.50636 0.21791 0.49909 0.18676 0.49878 0.18749 0.50570 0.18559 0.51531 0.26476 0.51519 0.25432 0.51544 0.25395 0.51518 0.25176 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 S O O O N N C C C C C C C C C C C H H H H H H H H 0.416890 -0.262753 -0.207025 -0.201950 -0.473446 0.086147 0.406352 0.499715 0.163328 -0.284462 -0.673586 -0.148725 -0.341775 -0.446898 -0.212032 -0.196125 -0.250055 0.275727 0.314145 0.313729 0.308709 0.219922 0.230495 0.230615 0.233058 0.00000 -1.36068033e+00 9.83208801e-03 -1.15627094e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4585 0.0250 -0.0294 3.4587 -118.6864 -104.8467 -108.4490 -17.7251 -0.8577 -0.0458 -8.0257 5.8140 2.2117 -17.7251 -0.8577 -0.0458 -300.5350 22.9936 -6.6140 -47.7367 -44.9822 -6.2142 -1.8915 11.2562 -2.9468 -2.2266 -7865.2357 -1242.2578 -116.6829 -164.2325 -38.7211 -40.5844 -19.1777 -16.2600 -19.8723 -1452.1528 -1330.6794 -239.4055 -8.5786 -14.5226 61.6239 0 -1156.0953472 4.744E-9 6.719E-5 -5.9669251,4.3225904,1.6443347,-13.1781645,-0.637678,-0.034027 C01 [X(C11H8N2O3S1)] -1.3606803 0.0098321 -0.0115627 @ 0.000187046 -0.000004541 -0.000036747 -0.000000183 0.000069336 0.000014232 0.000033306 -0.000154611 -0.000004604 0.000007544 -0.000029068 0.000004595 -0.000064612 0.000019130 -0.000024601 -0.000067604 0.000147822 0.000000467 0.000075264 -0.000203906 -0.000006545 0.000025203 0.000018370 0.000031216 0.000071844 -0.000013509 -0.000017221 0.000158259 0.000058104 -0.000020579 -0.000326299 0.000109431 0.000035212 -0.000127028 0.000034635 0.000020420 -0.000049562 -0.000028560 -0.000043066 -0.000018776 0.000029587 0.000019290 0.000013177 0.000031637 0.000000144 0.000015322 -0.000004782 -0.000013850 0.000038216 -0.000022260 0.000004612 -0.000017020 -0.000020238 0.000011397 -0.000038799 -0.000020814 -0.000014744 0.000050549 0.000002646 0.000010766 0.000029289 0.000006800 0.000027988 -0.000004787 -0.000019654 0.000004616 0.000004360 0.000007485 -0.000005418 -0.000006099 -0.000011589 0.000001065 0.000011392 -0.000001451 0.000001357 240.19429999999988 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,8,12,9,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s1s7;s1s6s10;s8;s8;s13;s14;s15s16;s10;s5;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000154614 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,8,12,9,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s1s7;s1s6s10;s8;s8;s13;s14;s15s16;s10;s5;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13118.inp" -scrdir="/scratch/" chk=000154614-Freq.chk nprocshared=4 mem=3GB #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 000154614 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000319 0.000071 0.025480 0.007448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.9549725519 194 452 194 64 64 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 25 25 25 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,8,12,9,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s1s7;s1s6s10;s8;s8;s13;s14;s15s16;s10;s5;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595710 0.000000 4.005767 6.630047 0.000000 2.990207 7.041996 2.297768 0.000000 5.099572 2.353203 5.496990 6.653921 0.000000 2.826130 6.154894 1.295177 1.295185 5.488082 0.000000 2.665844 2.411257 4.274755 4.677177 2.444924 3.744164 0.000000 6.494496 2.995547 6.764942 8.056502 1.426733 6.865272 3.828943 0.000000 4.090231 1.269729 5.479773 6.151560 1.390900 5.143177 1.504188 2.537933 0.000000 2.672687 3.771013 2.860045 3.653518 3.001085 2.526136 1.440095 4.410898 2.655170 0.000000 1.776194 2.829860 4.795664 4.499813 3.721655 3.914073 1.397721 5.021987 2.501240 2.355512 0.000000 1.802901 4.747155 2.341551 2.345168 4.361171 1.444440 2.350044 5.781236 3.808358 1.387414 2.497293 0.000000 7.159740 2.916770 8.000762 9.081990 2.505076 7.959498 4.556866 1.420651 3.072861 5.441895 5.507761 6.750060 0.000000 7.448128 4.392849 6.974083 8.587876 2.427511 7.326719 4.837055 1.421663 3.764628 5.068766 6.147151 6.452025 2.459734 0.000000 8.568655 4.280191 9.205384 10.417480 3.773135 9.261171 5.952996 2.441616 4.479317 6.765010 6.918863 8.101304 1.411768 2.814755 0.000000 8.810456 5.392021 8.337228 9.993742 3.729458 8.728878 6.171524 2.454522 4.980348 6.473700 7.436179 7.858348 2.839156 1.408614 2.440585 0.000000 9.315525 5.354360 9.367626 10.839045 4.261850 9.614364 6.651057 2.836852 5.276952 7.217453 7.777034 8.598246 2.462552 2.447458 1.413510 1.414762 0.000000 3.711762 4.300572 2.614051 4.074919 2.884942 2.803086 2.273402 4.164145 3.057366 1.092285 3.404773 2.156761 5.387230 4.524480 6.600145 5.925806 6.841080 0.000000 5.009038 3.231914 4.695759 6.106741 1.022080 4.871068 2.534562 2.071588 2.065940 2.551370 3.926676 3.934895 3.376679 2.517479 4.513188 3.923489 4.743890 2.109040 0.000000 2.513258 2.609086 5.880801 5.436355 4.163052 4.960380 2.216669 5.296328 2.794854 3.400168 1.089555 3.566951 5.502682 6.559471 6.884116 7.750615 7.898683 4.409536 4.590605 0.000000 6.729115 2.202507 8.124901 8.938299 2.752356 7.907950 4.278318 2.177082 2.786910 5.390786 4.993099 6.594433 1.090985 3.445827 2.187263 3.930102 3.455348 5.554446 3.752868 4.799326 0.000000 7.267176 4.899008 6.235175 8.032632 2.636122 6.744815 4.798392 2.188300 4.024082 4.710057 6.179549 6.049349 3.455212 1.098326 3.913078 2.173676 3.440692 3.972399 2.274618 6.757205 4.353245 0.000000 9.199187 4.710213 10.150391 11.237296 4.663269 10.123671 6.660711 3.430463 5.158221 7.603972 7.484851 8.899697 2.164884 3.910365 1.095617 3.434840 2.177097 7.536608 5.485761 7.301629 2.507722 5.008690 0.000000 9.591680 6.425436 8.706945 10.523783 4.595933 9.237344 7.000793 3.443796 5.915589 7.132619 8.316297 8.497210 3.934419 2.169161 3.437170 1.095284 2.182497 6.456663 4.603248 8.706935 5.025342 2.493288 4.345734 0.000000 10.406382 6.368721 10.406084 11.920433 5.356679 10.688392 7.742959 3.931802 6.356594 8.306573 8.853631 9.688944 3.452823 3.440341 2.182786 2.182364 1.094954 7.905003 5.817806 8.940322 4.359790 4.345141 2.513256 2.518952 0.000000 C11H8N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:17,15,16,13,14,10,11,7,8,12,9,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:25SO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s1s7;s1s6s10;s8;s8;s13;s14;s15s16;s10;s5;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0683923 0.1714729 0.1477588 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= 7503 NPrTT= 38606 LenC2= 6336 LenP2D= 20792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.79D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1155.58646110222 -1155.46871109406 0.117750008165 -1143.47902326215 11.989687831911 -1155.33768329164 -11.858660029492 -1156.02132362164 -0.683640330001 -1155.90898890367 0.112334717969 -1155.94420751476 -0.035218611088 -1156.08965119669 -0.145443681926 -1156.09350773712 -0.003856540432 -1156.09494713398 -0.001439396856 -1156.09509431568 -0.000147181707 -1156.09517929350 -0.000084977818 -1156.09525324936 -0.000073955857 -1156.09528760529 -0.000034355937 -1156.09534803349 -0.000060428195 -1156.09534697159 0.000001061904 -1156.09534830858 -0.000001336995 -1156.09534816359 0.000000144990 -1156.09534839430 -0.000000230714 -1156.09534848470 -0.000000090398 -1156.09534848833 -0.000000003625 -1156.09534848846 -0.000000000135 -1156.09534848847 -0.000000000004 -1156.09534848845 0.000000000011 -1156.09534849 24 1.151600088166e+03 -5.056744073980e+03 1.578093664774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613096. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 8.41D+02 1.52D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 8.25D+02 1.03D+01. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 1.58D+00 1.37D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 3.70D-03 6.73D-03. 69 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 1.51D-06 1.02D-04. 22 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 1.00D-10 1.60D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 1.86D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 393 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.152 -7.428 181.504 -0.093 -0.126 59.038 556.436 -35.568 482.283 -0.240 -0.274 86.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1203.900S Fri Sep 1 02:48:22 2017 -88.17502 -18.81608 -18.81569 -18.76129 -14.23279 -14.06971 -10.03753 -10.01469 -9.97945 -9.97376 -9.97227 -9.97029 -9.92622 -9.92279 -9.91858 -9.91682 -9.91393 -7.77591 -5.79779 -5.79280 -5.78764 -1.12564 -0.97633 -0.97027 -0.88875 -0.86817 -0.78734 -0.76426 -0.73922 -0.69614 -0.69087 -0.66400 -0.61325 -0.57956 -0.55726 -0.53264 -0.53200 -0.52309 -0.49453 -0.48819 -0.47564 -0.45877 -0.45218 -0.41866 -0.41623 -0.41389 -0.40557 -0.40011 -0.38928 -0.37741 -0.37277 -0.36152 -0.34279 -0.33299 -0.31802 -0.29067 -0.28531 -0.27649 -0.27394 -0.26118 -0.25510 -0.24056 -0.23198 -0.21443 -0.15820 -0.10406 -0.05777 -0.05170 -0.04686 -0.03439 0.00556 0.02247 0.03186 0.05945 0.08022 0.09166 0.09456 0.11634 0.12018 0.12573 0.13303 0.14962 0.15236 0.16289 0.17165 0.19024 0.20648 0.21084 0.22376 0.22521 0.23569 0.24092 0.25974 0.26583 0.27640 0.27740 0.27779 0.29601 0.29739 0.29973 0.30860 0.31718 0.32518 0.33030 0.33952 0.34763 0.35514 0.36202 0.37727 0.38044 0.38056 0.38556 0.39185 0.39445 0.40797 0.41915 0.42703 0.43993 0.44032 0.46299 0.47010 0.47855 0.49404 0.50650 0.51294 0.51896 0.52393 0.55873 0.56479 0.56651 0.58910 0.59091 0.60218 0.60720 0.61536 0.62868 0.64660 0.65839 0.69436 0.69631 0.71426 0.72300 0.76108 0.77150 0.79797 0.83136 0.83610 0.84528 0.87060 0.88924 0.90545 0.92936 0.93713 0.95295 0.97687 0.98139 1.00693 1.02386 1.04671 1.08703 1.12280 1.15897 1.18441 1.20740 1.27286 1.28804 1.32262 1.35917 1.41489 1.47122 1.52146 1.70133 1.72898 5.03594 5.07101 5.17473 7.40649 22.24902 22.31588 22.45798 22.52642 22.54225 22.55089 22.60745 22.61859 22.66118 22.68649 22.75608 31.32346 31.48703 41.43197 41.53409 41.54413 191.67025 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 S O O O N N C C C C C C C C C C C H H H H H H H H 0.416874 -0.262733 -0.207023 -0.201947 -0.473446 0.086142 0.406394 0.499674 0.163251 -0.284461 -0.673598 -0.148710 -0.341689 -0.446907 -0.212036 -0.196118 -0.250057 0.275719 0.314145 0.313738 0.308689 0.219931 0.230495 0.230614 0.233059 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 S O O O N N C C C C C C C C C C C 0.416874 -0.262733 -0.207023 -0.201947 -0.159301 0.086142 0.406394 0.499674 0.163251 -0.008742 -0.359860 -0.148710 -0.033000 -0.226976 0.018459 0.034495 -0.016998 0.00000 -1.36062296e+00 -1.93610470e-02 -3.72253772e-03 2.93152486e+02 -7.42819379e+00 1.81503686e+02 -9.25902783e-02 -1.26333766e-01 5.90376925e+01 -4.4343 -1.8032 -0.0018 -0.0016 -0.0010 5.4929 17.5570 40.0712 59.4006 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5117 40.0199 59.3917 77.3701 79.2086 139.1587 154.9581 207.9964 211.7998 269.8855 271.1300 332.5800 351.2421 407.4538 426.1802 429.7858 502.4733 503.7478 565.9138 568.0035 614.6613 629.1581 662.6906 676.6845 696.1158 720.8038 722.9515 747.5959 771.9796 827.5642 829.5502 841.4991 844.0000 880.6481 922.5798 930.8345 976.4582 985.1286 1003.9392 1026.3689 1033.5620 1087.0226 1099.4406 1174.3605 1185.8396 1190.8234 1203.6737 1234.0139 1261.7559 1321.9038 1352.1089 1377.6677 1391.1820 1428.2532 1443.7114 1483.8290 1515.9423 1536.1041 1596.3321 1606.3146 1613.9419 3108.6297 3135.8765 3148.2250 3168.1924 3185.8039 3198.8628 3231.9802 3536.7476 5.8307 6.3231 7.6454 6.8812 8.9594 6.3168 7.9921 8.7672 5.8432 4.6546 7.7714 10.6061 8.5523 2.9226 5.5693 13.8571 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