Gaussian 09 GINC-KIMIK2157 CBGUSER 000005340 EM64L-G09RevD.01 14-Apr-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 246.24519999999984 0 1 AuxInfo=1/0/N:12,13,9,10,16,15,11,8,14,6,7,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:25SSO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s1;s8;s8;s6;s9s11;s10s11;s2s5s7;s2;s7s15;s9;s10;s5;s12;s13;s6;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32199.inp" -scrdir="/scratch/" chk=000005340.chk nprocshared=12 mem=21GB #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 000005340 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 3 4 5 8 14 15 14 19 11 22 23 14 16 9 10 12 17 13 18 12 13 20 21 16 24 25 1.4581 1.4578 1.7229 1.7461 1.7267 1.7151 1.4381 1.0273 1.4105 1.0114 1.0113 1.3251 1.3812 1.395 1.3949 1.3948 1.0864 1.395 1.0857 1.3948 1.3949 1.087 1.087 1.3792 1.0805 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 14 1 1 14 11 11 22 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15 1 1 1 1 1 1 2 5 5 5 6 6 6 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 4 5 8 5 8 8 15 14 19 19 22 23 23 16 9 10 10 12 17 17 13 18 18 12 13 13 11 20 20 11 21 21 5 7 7 16 24 24 15 25 25 118.8043 108.0836 107.7381 109.5467 108.6698 102.8117 89.7428 118.0794 117.5562 115.18 120.0305 120.0413 119.9275 109.5944 119.9918 120.008 120.0002 120.0058 121.2814 118.7111 119.9945 121.5913 118.3978 120.0098 119.9797 120.0104 119.9925 119.3173 120.6901 119.9965 119.3024 120.7004 122.3003 115.1557 122.544 109.5949 121.7804 128.6247 115.9122 119.1497 124.9381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 15 15 14 14 1 1 19 19 22 22 23 23 16 16 14 14 1 1 10 10 1 1 9 9 8 8 17 17 8 8 18 18 6 6 13 13 6 6 12 12 2 2 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 14 19 14 19 14 19 9 10 9 10 9 10 5 7 16 24 2 7 2 7 12 13 12 13 2 5 15 25 12 17 12 17 13 18 13 18 11 20 11 20 11 21 11 21 9 20 9 20 10 21 10 21 7 25 7 25 165.8016 20.485 -63.3709 151.3125 52.0396 -93.2769 -24.0189 155.9891 -153.9637 26.0443 89.9952 -89.9967 179.9986 -0.0552 0.0661 -179.9599 -142.5628 37.4949 3.5568 -176.3855 -0.1717 179.8824 -179.8721 0.182 0.0261 179.9722 0.0282 179.9365 -179.9866 -0.4663 0.0053 179.5256 179.9946 -1.5006 0.0027 178.5075 -0.0082 179.898 -179.5407 0.3655 -0.0079 179.6934 -178.5601 1.1413 -179.9428 0.1523 0.003 -179.9019 179.9509 0.2538 0.005 -179.6921 -0.0683 -179.9705 179.96 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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= 37489 LenC2= 6760 LenP2D= 21889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00863 0.00888 0.01219 0.01553 0.01553 0.01746 0.01921 0.01990 0.02124 0.02150 0.02156 0.02157 0.02158 0.02160 0.02197 0.02244 0.02391 0.03115 0.04530 0.05183 0.09345 0.10189 0.10788 0.12891 0.13672 0.15351 0.15980 0.16000 0.16001 0.16005 0.16023 0.16050 0.16311 0.18103 0.21433 0.22020 0.22934 0.23152 0.23808 0.24448 0.24826 0.25005 0.25524 0.26940 0.29282 0.32300 0.35164 0.35191 0.35266 0.35374 0.35829 0.35959 0.42173 0.42309 0.42343 0.43841 0.44181 0.45743 0.45750 0.46464 0.46489 0.46575 0.47060 0.47826 0.48268 0.59026 0.70849 0.91182 RFO step: Lambda=-2.36858123D-07. 1 2 3 0.00240739 0.00000209 0.00000000 0.00000293 0.00000276 0.00000276 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 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 3.08364 3.07467 3.87808 3.49661 3.57912 3.37412 2.59293 1.95568 2.62313 1.92031 1.92034 2.52141 2.62282 2.65964 2.66128 2.65328 2.06843 2.65202 2.06714 2.70145 2.70226 2.07092 2.07080 2.62813 2.05589 2.06118 2.13683 1.78671 1.90487 1.89366 1.91106 1.79776 1.51578 2.01260 1.78247 2.02782 2.11152 2.11088 2.06076 1.96497 2.06412 2.07128 2.14778 2.06584 2.09808 2.11905 2.06330 2.10311 2.11677 2.10155 2.10093 2.08071 2.10300 2.08906 2.09112 2.10560 2.08771 2.08986 2.14000 1.96100 2.18197 1.94077 2.10498 2.23682 2.04092 2.07353 2.16826 -2.58208 -0.36662 -0.30063 1.91484 1.72405 -2.34367 -0.21026 2.93613 -2.59221 0.55418 1.67878 -1.45802 3.12751 -0.03572 0.04401 -3.06281 2.00322 -1.11394 -0.08148 3.08454 -0.00555 3.13794 -3.13927 0.00422 0.01720 3.13654 0.01890 3.12878 3.12697 0.00715 -0.01964 -3.13946 -3.12931 0.01576 0.01732 -3.12079 0.01289 -3.12919 3.13244 -0.00965 -0.00828 3.14053 3.12980 -0.00457 3.13878 -0.00232 -0.00469 3.13739 -3.14113 -0.00677 0.00234 3.13670 -0.04728 3.12792 3.05624 -0.05175 -0.00007 0.00003 0.00002 0.00002 -0.00017 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00020 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00006 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00009 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00010 -0.00004 0.00013 -0.00105 0.00003 -0.00014 -0.00006 0.00002 0.00000 0.00000 0.00043 -0.00006 0.00002 -0.00008 0.00006 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00000 0.00002 -0.00015 -0.00008 0.00012 0.00018 0.00036 -0.00055 0.00018 -0.00024 -0.00022 0.00002 -0.00002 -0.00005 0.00007 -0.00021 -0.00023 0.00018 0.00005 -0.00002 0.00006 -0.00004 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00008 0.00009 0.00003 -0.00006 0.00003 0.00036 0.00016 -0.00053 -0.00018 -0.00017 0.00034 0.00004 -0.00012 0.00007 -0.00047 -0.00080 -0.00059 -0.00093 -0.00038 -0.00072 -0.00073 -0.00097 -0.00094 -0.00119 -0.00102 -0.00126 0.00018 -0.00003 0.00008 0.00005 -0.00121 -0.00099 -0.00067 -0.00044 -0.00016 0.00000 -0.00002 0.00014 -0.00003 -0.00024 0.00011 -0.00009 -0.00021 -0.00002 0.00004 0.00023 0.00026 0.00036 0.00001 0.00011 -0.00003 0.00000 -0.00023 -0.00020 -0.00006 -0.00007 -0.00017 -0.00017 0.00014 0.00011 -0.00003 -0.00006 -0.00009 -0.00009 0.00007 0.00008 -0.00012 0.00009 -0.00010 0.00012 -0.00003 0.00002 0.00006 0.00003 -0.00047 0.00007 0.00011 0.00005 -0.00002 0.00000 0.00000 0.00014 0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00007 -0.00020 -0.00002 -0.00002 -0.00002 0.00040 0.00012 0.00017 0.00001 0.00019 0.00001 0.00002 -0.00004 -0.00009 -0.00006 0.00004 0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00006 0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00009 0.00005 -0.00014 -0.00013 0.00001 0.00012 0.00006 0.00003 -0.00009 -0.00126 -0.00090 -0.00148 -0.00112 -0.00131 -0.00095 -0.00075 -0.00080 -0.00063 -0.00068 -0.00081 -0.00086 0.00007 0.00019 -0.00011 -0.00026 0.00145 0.00132 0.00114 0.00101 0.00001 -0.00015 0.00013 -0.00003 -0.00022 -0.00009 0.00014 0.00025 0.00016 -0.00007 0.00021 -0.00002 -0.00006 0.00008 -0.00011 0.00002 -0.00022 -0.00021 0.00001 0.00002 0.00002 0.00009 -0.00012 -0.00005 -0.00003 -0.00003 0.00013 0.00013 0.00013 0.00006 -0.00003 -0.00010 0.00002 -0.00010 0.00018 0.00005 -0.00035 -0.00007 0.00002 0.00016 -0.00153 0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00057 -0.00004 0.00004 -0.00009 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00021 -0.00028 0.00010 0.00016 0.00034 -0.00015 0.00030 -0.00008 -0.00023 0.00019 -0.00001 -0.00003 0.00003 -0.00030 -0.00029 0.00021 0.00008 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00003 -0.00004 0.00002 0.00045 0.00021 -0.00067 -0.00031 -0.00015 0.00047 0.00010 -0.00009 -0.00002 -0.00173 -0.00171 -0.00207 -0.00205 -0.00169 -0.00167 -0.00148 -0.00177 -0.00158 -0.00187 -0.00183 -0.00212 0.00025 0.00016 -0.00003 -0.00021 0.00024 0.00034 0.00047 0.00056 -0.00015 -0.00014 0.00011 0.00012 -0.00025 -0.00033 0.00025 0.00016 -0.00005 -0.00009 0.00025 0.00022 0.00020 0.00044 -0.00011 0.00013 -0.00025 -0.00021 -0.00021 -0.00018 -0.00005 0.00002 -0.00029 -0.00022 0.00011 0.00008 0.00010 0.00007 0.00004 -0.00003 0.00005 -0.00002 -0.00010 -0.00001 0.00008 0.00017 3.08329 3.07459 3.87809 3.49677 3.57760 3.37421 2.59289 1.95567 2.62312 1.92031 1.92034 2.52197 2.62278 2.65968 2.66119 2.65330 2.06844 2.65205 2.06713 2.70147 2.70226 2.07093 2.07082 2.62815 2.05588 2.06120 2.13662 1.78642 1.90497 1.89382 1.91140 1.79761 1.51608 2.01252 1.78225 2.02801 2.11151 2.11085 2.06079 1.96467 2.06383 2.07149 2.14785 2.06579 2.09814 2.11905 2.06326 2.10311 2.11682 2.10156 2.10093 2.08069 2.10301 2.08899 2.09118 2.10562 2.08766 2.08987 2.14045 1.96121 2.18130 1.94046 2.10483 2.23729 2.04102 2.07344 2.16825 -2.58381 -0.36832 -0.30270 1.91279 1.72236 -2.34534 -0.21174 2.93435 -2.59379 0.55231 1.67695 -1.46014 3.12776 -0.03556 0.04398 -3.06302 2.00346 -1.11360 -0.08102 3.08510 -0.00571 3.13779 -3.13916 0.00434 0.01695 3.13621 0.01915 3.12895 3.12691 0.00706 -0.01939 -3.13924 -3.12911 0.01620 0.01721 -3.12066 0.01265 -3.12941 3.13223 -0.00983 -0.00833 3.14055 3.12951 -0.00480 3.13889 -0.00224 -0.00459 3.13746 -3.14109 -0.00680 0.00238 3.13668 -0.04738 3.12791 3.05632 -0.05157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000031 0.008933 0.002408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.312340e-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 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 3 4 5 8 14 15 14 19 11 22 23 14 16 9 10 12 17 13 18 12 13 20 21 16 24 25 1.6318 1.627 2.0522 1.8503 1.894 1.7855 1.3721 1.0349 1.3881 1.0162 1.0162 1.3343 1.3879 1.4074 1.4083 1.4041 1.0946 1.4034 1.0939 1.4295 1.43 1.0959 1.0958 1.3907 1.0879 1.0907 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 14 1 1 14 11 11 22 14 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 2 2 16 7 7 15 1 1 1 1 1 1 2 5 5 5 6 6 6 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 4 5 8 5 8 8 15 14 19 19 22 23 23 16 9 10 10 12 17 17 13 18 18 12 13 13 11 20 20 11 21 21 5 7 7 16 24 24 15 25 25 122.4314 102.3708 109.1409 108.4987 109.4959 103.0043 86.8479 115.3135 102.1282 116.1854 120.9813 120.9445 118.0727 112.5845 118.2655 118.6754 123.0585 118.3637 120.2113 121.4129 118.2185 120.4992 121.282 120.4099 120.3743 119.2157 120.4932 119.6945 119.8122 120.6418 119.6169 119.7401 122.613 112.3568 125.0174 111.1978 120.6067 128.1602 116.9361 118.8044 124.2323 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 4 8 8 3 3 4 4 5 5 15 15 14 14 1 1 19 19 22 22 23 23 16 16 14 14 1 1 10 10 1 1 9 9 8 8 17 17 8 8 18 18 6 6 13 13 6 6 12 12 2 2 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 14 14 15 15 14 14 14 14 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 14 19 14 19 14 19 9 10 9 10 9 10 5 7 16 24 2 7 2 7 12 13 12 13 2 5 15 25 12 17 12 17 13 18 13 18 11 20 11 20 11 21 11 21 9 20 9 20 10 21 10 21 7 25 7 -147.9425 -21.0055 -17.2248 109.7122 98.7806 -134.2825 -12.0471 168.2276 -148.5226 31.7521 96.1871 -83.5382 179.1933 -2.0464 2.5214 -175.486 114.7761 -63.824 -4.6687 176.7312 -0.3181 179.7907 -179.8669 0.2419 0.9855 179.7105 1.0828 179.2661 179.1621 0.4098 -1.1254 -179.8778 -179.2965 0.9032 0.9922 -178.8082 0.7388 -179.2897 179.4754 -0.553 -0.4745 179.9393 179.3242 -0.262 179.8386 -0.133 -0.269 179.7595 -179.9735 -0.3879 0.134 179.7196 -2.7092 179.2164 175.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.24519999999984 AuxInfo=1/0/N:12,13,9,10,16,15,11,8,14,6,7,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:25SSO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s1;s8;s8;s6;s9s11;s10s11;s2s5s7;s2;s7s15;s9;s10;s5;s12;s13;s6;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245422 0.000000 1.458114 5.212408 0.000000 1.457773 4.918985 2.509881 0.000000 1.722872 2.775478 2.579525 2.602691 0.000000 5.946256 6.669228 6.539499 6.559996 6.547635 0.000000 3.104315 2.585058 4.496080 3.024331 2.423695 6.313072 0.000000 1.746066 4.296107 2.593488 2.608344 2.711306 4.200190 3.342872 0.000000 2.725766 4.837602 2.943048 3.851467 3.502099 3.705187 4.513643 1.394972 0.000000 2.725892 4.492517 3.846092 2.972999 3.502245 3.705210 3.087573 1.394861 2.416069 0.000000 4.535751 5.639078 5.169891 5.189753 5.196703 1.410505 5.127065 2.789685 2.415799 2.416083 0.000000 4.023985 5.483933 4.320060 4.989935 4.700232 2.429589 5.284802 2.416119 1.394841 2.789950 1.394790 0.000000 4.024107 5.182210 4.979365 4.347938 4.700444 2.429330 4.134016 2.416011 2.789729 1.394986 1.394916 2.416083 0.000000 2.714561 1.726677 3.882938 3.205048 1.438095 6.325229 1.325111 3.101329 4.012089 3.356124 5.085746 4.921404 4.403179 0.000000 5.021243 1.715112 6.255028 5.295774 3.843966 6.732765 2.339785 4.876901 5.648674 4.565796 5.844191 6.090362 5.102234 2.428257 0.000000 4.424278 2.535815 5.803011 4.365238 3.588998 6.532527 1.381162 4.361355 5.398807 3.844730 5.549152 5.918863 4.546288 2.211577 1.379185 0.000000 2.891451 5.130499 2.592276 4.201270 3.573623 4.568083 5.098795 2.167942 1.086385 3.409002 3.391454 2.140497 3.875898 4.374271 6.202675 6.063959 0.000000 2.897151 4.565699 4.206208 2.630789 3.593821 4.564053 2.599993 2.170478 3.410248 1.085682 3.388761 3.875136 2.136648 3.267084 4.355266 3.358934 4.323703 0.000000 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191.60468 191.71569 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|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 -88.33047 -88.14200 -18.74989 -18.74446 -14.04788 -14.02476 -14.01165 -10.00722 -9.96966 -9.94415 -9.93919 -9.93068 -9.92855 -9.92266 -9.91763 -9.91499 -7.93060 -7.74756 -5.95016 -5.94841 -5.94581 -5.76897 -5.76393 -5.75894 -1.08369 -0.95743 -0.93267 -0.86468 -0.85963 -0.79928 -0.77194 -0.72084 -0.70207 -0.69002 -0.63312 -0.58450 -0.58124 -0.56779 -0.53311 -0.51362 -0.49486 -0.49084 -0.48217 -0.44763 -0.43404 -0.42236 -0.41552 -0.40293 -0.39692 -0.39356 -0.38557 -0.36971 -0.36712 -0.34535 -0.32637 -0.31057 -0.29728 -0.28390 -0.27170 -0.26139 -0.25732 -0.25201 -0.24512 -0.23173 -0.21184 -0.19817 -0.06644 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2.875970 2.882547 2.996259 0.000000 6.036496 9.277908 6.744704 6.754902 6.809570 0.000000 3.455233 2.699993 4.879326 3.433812 2.400850 6.923559 0.000000 1.850325 5.643191 2.840156 2.842615 3.056815 4.186224 3.892567 0.000000 2.805528 6.671629 3.080467 4.061344 3.865390 3.726343 5.079311 1.407418 0.000000 2.812068 5.899923 4.123464 3.174196 3.727759 3.726955 3.643652 1.408286 2.475175 0.000000 4.648415 8.012333 5.403426 5.413065 5.495197 1.388102 5.759429 2.798128 2.460079 2.461696 0.000000 4.112830 7.790941 4.474031 5.200108 5.035392 2.445267 5.897601 2.414485 1.404053 2.843285 1.429548 0.000000 4.115727 7.141277 5.243366 4.542636 4.928392 2.445205 4.719738 2.412834 2.840247 1.403389 1.429975 2.466576 0.000000 2.915843 1.893991 4.044881 3.196545 1.372119 7.385803 1.334271 3.847862 4.897735 4.077843 6.121728 5.942303 5.286795 0.000000 5.192160 1.785506 6.373683 4.826343 3.881077 9.281271 2.368409 6.103279 7.289899 5.938166 8.126045 8.217814 7.048422 2.530481 0.000000 4.674714 2.630210 6.075614 4.326779 3.582225 8.065766 1.387937 5.220569 6.449400 4.824593 6.973311 7.229058 5.828846 2.264743 1.390748 0.000000 2.915760 6.781831 2.586481 4.351296 3.933498 4.625448 5.590223 2.174684 1.094568 3.457461 3.461364 2.184363 3.934432 5.151951 7.644975 6.968638 0.000000 2.931561 5.373573 4.464750 2.779769 3.685529 4.623187 3.029880 2.177967 3.458658 1.093883 3.461051 3.936882 2.181818 3.680953 5.190908 4.037259 4.347565 0.000000 2.484939 2.928214 2.722767 3.495520 1.034900 7.564418 3.288459 3.746444 4.341023 4.620413 6.245266 5.597293 5.813633 2.051088 4.314744 4.308914 4.147340 4.641742 0.000000 4.972613 8.662815 5.052363 6.157409 5.841705 2.688316 6.885731 3.411578 2.167204 3.939160 2.191412 1.095883 3.460730 6.845779 9.183001 8.232545 2.517498 5.032760 6.288042 0.000000 4.977721 7.604588 6.227394 5.157000 5.675669 2.686769 5.023536 3.410009 3.936047 2.165721 2.190965 3.460115 1.095823 5.813769 7.257609 5.946386 5.030243 2.513009 6.624677 4.367858 0.000000 6.616733 9.974485 7.124234 7.470736 7.388297 1.016186 7.723927 4.789682 4.055197 4.556390 2.100396 2.659517 3.371933 8.082499 10.087704 8.913185 4.787513 5.519723 8.059662 2.468612 3.700518 0.000000 6.617162 9.624298 7.484913 7.160445 7.336632 1.016201 7.128632 4.788295 4.554683 4.053879 2.100039 3.371639 2.658488 7.753634 9.441448 8.156017 5.520760 4.782521 8.166626 3.702013 2.465865 1.742760 0.000000 6.241803 2.519850 7.389680 5.772287 4.936358 10.275444 3.408392 7.177417 8.375684 6.958882 9.151894 9.288685 8.036930 3.602797 1.087930 2.233264 8.729996 6.159971 5.292777 10.258186 8.171797 11.099698 10.386172 0.000000 5.415375 3.689008 6.913408 4.950000 4.510804 8.084218 2.138899 5.702513 6.951651 5.047693 7.111480 7.570959 5.875692 3.266638 2.197858 1.090732 7.594658 4.178036 5.315827 8.598173 5.789780 8.984148 8.037663 2.677317 0.000000 0.8091990 0.2317150 0.1983060 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= 190 190 190 190 190 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 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= 37489 LenC2= 6496 LenP2D= 20663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.34D-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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1457.31348944584 -1456.92906041324 0.384429032596 -1457.64800742155 -0.718947008310 -1457.77541742755 -0.127410006003 -1457.89939880881 -0.123981381261 -1457.92261697487 -0.023218166055 -1457.92678436685 -0.004167391985 -1457.92724562854 -0.000461261687 -1457.92729024776 -0.000044619214 -1457.92729306456 -0.000002816801 -1457.92732622266 -0.000033158100 -1457.92732588273 0.000000339924 -1457.92732662597 -0.000000743234 -1457.92732681454 -0.000000188578 -1457.92732685638 -0.000000041840 -1457.92732685832 -0.000000001935 -1457.92732685857 -0.000000000251 -1457.92732685861 -0.000000000038 -1457.92732685861 0.000000000002 -1457.92732686 19 1.454713756155e+03 -6.175801011391e+03 1.893384136061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740410. IVT= 135000 IEndB= 135000 NGot= 2818572288 MDV= 2639539219 LenX= 2639539219 LenY= 2639501142 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. -1.46477297e+00 3.09303677e+00 -1.32614197e+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 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017271642 0.086561124 -0.022112512 0.004010182 0.002755835 -0.066391686 -0.039392799 -0.134748155 -0.093589002 0.051944641 -0.014879021 0.148875293 0.044243283 0.052922420 -0.030648815 0.014166878 -0.012602671 0.000267195 -0.000079708 -0.005161964 0.006451669 -0.026993857 0.028164324 -0.000583038 -0.004429429 -0.002516807 -0.011343942 -0.000404635 0.007989326 0.013212130 -0.033272483 0.031082571 -0.001248295 0.001727107 -0.013909377 -0.013404797 0.011762863 -0.000324018 0.012369323 -0.010984162 -0.057869257 0.020363852 0.006572646 0.024978440 0.022766722 -0.000536771 0.009159655 0.008078018 0.001646958 -0.006497878 -0.002179486 0.005964958 -0.003609808 0.002182379 -0.000557289 -0.006488359 0.003216495 -0.004456997 0.000140517 -0.003841700 -0.000973577 0.004049875 0.003793614 -0.003662899 0.001575040 -0.001675751 -0.002140768 0.003254088 0.001573371 0.002359894 0.003109489 -0.001105903 0.000757603 0.002864610 0.004974865 0.148875293 0.033181070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1458.00984381527 -1458.00986142046 -0.000017605192 -1458.00985554419 0.000005876273 -1458.00986173007 -0.000006185885 -1458.00986198155 -0.000000251483 -1458.00986200800 -0.000000026444 -1458.00986202050 -0.000000012505 -1458.00986202174 -0.000000001236 -1458.00986202170 0.000000000038 -1458.00986202175 -0.000000000049 -1458.00986202 10 1.452834810256e+03 -5.988977968990e+03 1.801849772514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182740410. IVT= 135000 IEndB= 135000 NGot= 2818572288 MDV= 2639539219 LenX= 2639539219 LenY= 2639501142 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 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 -88.288769 -88.125830 -18.772083 -18.770577 -14.040907 -14.035154 -14.014054 -10.001096 -9.980281 -9.952725 -9.945869 -9.942882 -9.934957 -9.933309 -9.926018 -9.925023 -7.880628 -7.726980 -5.900885 -5.898539 -5.897416 -5.748425 -5.744613 -5.738799 -0.971110 -0.905405 -0.883083 -0.868847 -0.832630 -0.794804 -0.737966 -0.707545 -0.702852 -0.663681 -0.630555 -0.584878 -0.560570 -0.554600 -0.514020 -0.501313 -0.499239 -0.468525 -0.466439 -0.440479 -0.423379 -0.420041 -0.414445 -0.400537 -0.391475 -0.387986 -0.373635 -0.368475 -0.363377 -0.333728 -0.328919 -0.304664 -0.278773 -0.270378 -0.256892 -0.251291 -0.250989 -0.245186 -0.241486 -0.235062 -0.201821 -0.199155 -0.128745 -0.069564 -0.057492 -0.047010 -0.028851 -0.021152 0.009783 0.015559 0.017429 0.038397 0.041557 0.080885 0.084583 0.087102 0.096595 0.127216 0.136997 0.141409 0.143989 0.157264 0.159731 0.186723 0.203991 0.211311 0.248844 0.257773 0.262548 0.267110 0.275116 0.288345 0.294895 0.301776 0.316509 0.319984 0.323599 0.332100 0.333868 0.339577 0.356373 0.361935 0.367465 0.373617 0.375871 0.379806 0.392841 0.398763 0.403349 0.416721 0.422290 0.426269 0.439834 0.449579 0.454585 0.468383 0.473020 0.493886 0.517492 0.538929 0.547116 0.561291 0.585798 0.590941 0.602345 0.603413 0.612332 0.621835 0.634376 0.639125 0.651227 0.674484 0.694961 0.705794 0.733656 0.762046 0.768497 0.775476 0.791973 0.803875 0.816798 0.821593 0.842468 0.863223 0.881257 0.884684 0.914969 0.931479 0.943341 0.971158 0.987738 1.024659 1.034696 1.053914 1.107616 1.113094 1.179164 1.194649 1.236372 1.301927 1.323949 1.376670 1.408506 1.430069 1.456854 1.569011 5.068225 5.081004 5.088721 5.099345 5.138801 5.183311 7.345246 7.390579 22.253964 22.351211 22.427737 22.515268 22.552495 22.605977 22.608614 22.686391 22.755055 31.465065 31.466769 31.501631 41.418739 41.440087 191.588530 191.636132 121.097920 121.096047 29.118794 29.118911 22.046963 22.046775 22.046230 15.956987 15.958066 15.953263 15.956432 15.955462 15.954898 15.954804 15.955105 15.955022 18.406055 18.392478 17.467541 17.474215 17.477091 17.455401 17.460111 17.470359 2.591804 1.893933 2.859013 1.853501 1.979269 1.622195 2.163071 1.964034 1.619822 1.940055 2.398064 1.419019 1.823957 1.775326 1.591506 1.323168 1.392491 1.531345 1.797162 1.988852 1.638135 1.544084 1.317556 1.327257 1.845674 2.024037 1.391353 1.569370 1.240347 1.887539 1.379155 1.275436 1.516544 2.076074 1.804491 1.479360 2.130178 1.980706 2.341901 1.968566 1.536192 1.840936 2.775251 2.503181 1.397183 1.944151 2.042702 2.282183 2.570834 2.098873 2.738526 2.123973 1.696087 1.572242 1.206099 1.837991 1.342730 1.283697 1.336797 1.321309 1.441322 1.599759 1.637120 1.488478 0.928912 1.125323 1.523545 1.262470 1.525868 1.437674 1.436145 1.307431 1.542096 1.565834 1.414004 1.637078 1.636199 1.464655 1.864249 1.739396 1.621805 1.577334 2.015135 2.264250 1.505696 2.424978 2.192724 1.884448 1.943310 2.261032 1.985185 2.283796 2.436555 2.675454 2.230168 2.137709 1.934256 2.113620 2.346375 2.348778 2.706653 2.628759 2.363340 2.635203 2.935769 2.796031 2.487108 2.672302 2.137284 2.261002 2.437208 2.455728 2.528356 2.475471 2.333621 2.596702 2.595993 2.716500 2.705525 2.683271 2.730326 2.659661 2.729008 2.879989 2.976054 2.993381 2.874867 2.740391 2.921985 2.805378 3.196596 3.044207 3.047764 2.952009 2.585115 2.715117 2.529371 2.717933 3.049041 3.814014 2.939321 3.377669 4.663129 3.907725 3.222586 4.565429 13.870460 13.850659 13.814658 13.890523 13.873090 13.873546 29.734508 29.757389 57.409663 57.399652 57.401736 57.409315 57.406349 57.393072 57.394087 57.397634 57.383268 80.068730 80.070930 80.071430 105.856148 105.853051 495.201802 495.361056 1.452834810256D+03 PT4682.400S 2017-04-14T04:55:57.000+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 S O O N N N C C C C C C C C C H H H H H H H H H 1.137974 0.378746 -0.559321 -0.498993 -0.590181 -0.698025 0.003656 -0.209246 -0.227034 -0.162103 0.542131 -0.399759 -0.420513 -0.151954 -0.520447 -0.180102 0.274084 0.302625 0.337713 0.235615 0.237307 0.309527 0.310832 0.280757 0.266713 0.00000 -14.03515 -14.01405 -10.00110 -9.98028 -9.95273 -9.94587 -9.94288 -9.93496 -9.93331 -9.92602 -9.92502 -7.88063 -7.72698 -5.90089 -5.89854 -5.89742 -5.74843 -5.74461 -5.73880 -0.97111 -0.90541 -0.88308 -0.86885 -0.83263 -0.79480 -0.73797 -0.70755 -0.70285 -0.66368 -0.63056 -0.58488 -0.56057 -0.55460 -0.51402 -0.50131 -0.49924 -0.46853 -0.46644 -0.44048 -0.42338 -0.42004 -0.41445 -0.40054 -0.39148 -0.38799 -0.37364 -0.36848 -0.36338 -0.33373 -0.32892 -0.30466 -0.27877 -0.27038 -0.25689 -0.25129 -0.25099 -0.24519 -0.24149 -0.23506 -0.20182 -0.19916 -0.12874 -0.06956 -0.05749 -0.04701 -0.02885 -0.02115 0.00978 0.01556 0.01743 0.03840 0.04156 0.08088 0.08458 0.08710 0.09659 0.12722 0.13700 0.14141 0.14399 0.15726 0.15973 0.18672 0.20399 0.21131 0.24884 0.25777 0.26255 0.26711 0.27512 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-0.03537 0.18949 0.17146 1.17440 0.81404 0.75969 0.53046 0.93396 0.83268 0.84089 0.07786 0.03989 0.15542 1.17447 0.81412 0.77395 0.30534 0.84310 0.84522 0.85930 -0.06804 -0.02675 -0.03768 1.17431 0.81417 0.74591 0.53733 0.91451 0.85802 0.86140 0.18163 0.12839 0.17115 1.17431 0.81416 0.74619 0.54013 0.88905 0.88159 0.86359 0.08422 0.22025 0.18324 1.17455 0.81419 0.77766 0.43511 0.80608 0.85256 0.85742 0.15563 0.09050 0.16915 1.17445 0.81422 0.76246 0.59717 0.96291 0.82314 0.80945 0.17929 0.15049 0.21108 1.17443 0.81430 0.77393 0.40029 0.84836 0.88685 0.85434 0.09283 0.13658 0.17404 0.50713 0.21086 0.50610 0.21237 0.48858 0.20116 0.51333 0.25504 0.51334 0.25505 0.49375 0.19036 0.49366 0.18980 0.50480 0.22435 0.51142 0.23103 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 S O O N N N C C C C C C C C C H H H H H H H H H 0.931497 0.253259 -0.536750 -0.500331 -0.437593 -0.685419 -0.004051 -0.098459 -0.220657 -0.159303 0.516970 -0.386818 -0.396742 -0.132858 -0.484664 -0.155957 0.282010 0.281524 0.310256 0.231634 0.231608 0.315896 0.316540 0.270854 0.257555 0.00000 -1.82054710e+00 2.02295584e+00 -1.88347448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6274 5.1418 -0.4787 6.9340 -66.6554 -112.4354 -108.5713 -2.0058 -0.4012 10.4268 29.2320 -16.5481 -12.6839 -2.0058 -0.4012 10.4268 -225.9475 52.2549 30.9842 -47.7780 80.7385 2.8512 -46.7156 5.6332 34.2248 0.6286 -4121.0454 -1365.1307 -518.5470 -240.4411 270.6273 -133.5661 -91.5899 129.5618 -81.5837 -932.4029 -979.8774 -292.5845 86.4825 40.1197 -58.3730 0 -1458.009862 8.083E-9 6.305E-5 21.7332651,-12.3030899,-9.4301752,-1.4912659,-0.2982508,7.7520578 C01 [X(C9H9N3O2S2)] -1.8205471 2.0229558 -0.1883474 @ -0.000068833 -0.000071037 -0.000055176 -0.000179470 0.000059374 0.000038113 0.000014782 0.000065612 0.000025028 0.000044225 -0.000001270 0.000006591 0.000031320 0.000074316 0.000012828 0.000013831 -0.000015228 0.000007777 -0.000088248 0.000184068 0.000123562 0.000011333 0.000038366 0.000036919 -0.000014767 -0.000011919 -0.000034642 -0.000018077 -0.000014908 0.000012458 -0.000031774 0.000028676 0.000007032 0.000009049 -0.000006037 -0.000002774 0.000005739 -0.000007866 0.000003159 0.000271580 -0.000227928 -0.000184366 0.000043163 0.000009868 -0.000004675 -0.000049242 -0.000059395 -0.000011667 0.000000460 -0.000002999 -0.000003163 0.000011318 -0.000005701 -0.000003844 -0.000012809 -0.000026131 0.000009084 -0.000001465 0.000000749 -0.000007104 0.000001010 -0.000001037 0.000010124 -0.000001158 0.000001939 0.000003588 0.000000634 0.000000129 0.000008592 0.000010204 -0.000012628 -0.000005818 -0.000002805 0.000000987 0.000008374 246.24519999999984 AuxInfo=1/0/N:12,13,9,10,16,15,11,8,14,6,7,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:25SSO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s1;s8;s8;s6;s9s11;s10s11;s2s5s7;s2;s7s15;s9;s10;s5;s12;s13;s6;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005340 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.24519999999984 0 1 AuxInfo=1/0/N:12,13,9,10,16,15,11,8,14,6,7,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:25SSO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s1;s8;s8;s6;s9s11;s10s11;s2s5s7;s2;s7s15;s9;s10;s5;s12;s13;s6;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2504.inp" -scrdir="/scratch/" chk=000005340-Freq.chk nprocshared=12 mem=21GB #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 000005340 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000072 0.087576 0.034400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.480854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.2835131885 194 444 194 66 66 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 0 246.24519999999984 AuxInfo=1/0/N:12,13,9,10,16,15,11,8,14,6,7,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:25SSO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s1;s8;s8;s6;s9s11;s10s11;s2s5s7;s2;s7s15;s9;s10;s5;s12;s13;s6;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.377515 0.000000 1.631792 5.197997 0.000000 1.627043 4.330361 2.856170 0.000000 2.052189 2.875970 2.882547 2.996258 0.000000 6.036495 9.277908 6.744703 6.754901 6.809570 0.000000 3.455233 2.699994 4.879326 3.433812 2.400850 6.923558 0.000000 1.850325 5.643191 2.840156 2.842615 3.056814 4.186224 3.892567 0.000000 2.805528 6.671629 3.080467 4.061344 3.865390 3.726343 5.079311 1.407418 0.000000 2.812068 5.899923 4.123465 3.174196 3.727759 3.726955 3.643651 1.408287 2.475176 0.000000 4.648415 8.012333 5.403426 5.413065 5.495197 1.388101 5.759430 2.798128 2.460079 2.461697 0.000000 4.112830 7.790941 4.474030 5.200107 5.035392 2.445267 5.897601 2.414485 1.404053 2.843285 1.429548 0.000000 4.115726 7.141277 5.243365 4.542635 4.928392 2.445204 4.719738 2.412834 2.840247 1.403389 1.429976 2.466575 0.000000 2.915843 1.893991 4.044881 3.196545 1.372119 7.385803 1.334271 3.847862 4.897735 4.077843 6.121729 5.942303 5.286795 0.000000 5.192160 1.785506 6.373683 4.826344 3.881078 9.281272 2.368410 6.103280 7.289900 5.938166 8.126046 8.217814 7.048422 2.530481 0.000000 4.674714 2.630209 6.075615 4.326779 3.582225 8.065766 1.387937 5.220570 6.449401 4.824593 6.973312 7.229058 5.828847 2.264743 1.390749 0.000000 2.915760 6.781832 2.586481 4.351296 3.933498 4.625448 5.590223 2.174684 1.094568 3.457462 3.461364 2.184363 3.934432 5.151952 7.644976 6.968639 0.000000 2.931561 5.373573 4.464751 2.779769 3.685530 4.623187 3.029880 2.177968 3.458658 1.093883 3.461052 3.936881 2.181818 3.680953 5.190909 4.037260 4.347566 0.000000 2.484939 2.928214 2.722767 3.495520 1.034900 7.564417 3.288459 3.746444 4.341023 4.620412 6.245266 5.597293 5.813632 2.051088 4.314744 4.308914 4.147341 4.641742 0.000000 4.972613 8.662816 5.052364 6.157408 5.841706 2.688316 6.885731 3.411578 2.167205 3.939161 2.191411 1.095884 3.460730 6.845779 9.183001 8.232546 2.517498 5.032761 6.288042 0.000000 4.977720 7.604588 6.227394 5.156999 5.675669 2.686769 5.023535 3.410008 3.936047 2.165721 2.190966 3.460115 1.095823 5.813769 7.257609 5.946387 5.030243 2.513008 6.624676 4.367858 0.000000 6.616733 9.974486 7.124234 7.470736 7.388297 1.016187 7.723927 4.789682 4.055198 4.556391 2.100396 2.659518 3.371933 8.082500 10.087705 8.913186 4.787514 5.519723 8.059662 2.468612 3.700518 0.000000 6.617162 9.624299 7.484913 7.160445 7.336633 1.016201 7.128632 4.788296 4.554684 4.053880 2.100039 3.371640 2.658488 7.753635 9.441449 8.156018 5.520760 4.782521 8.166627 3.702013 2.465866 1.742760 0.000000 6.241803 2.519850 7.389680 5.772287 4.936358 10.275444 3.408393 7.177417 8.375685 6.958882 9.151894 9.288685 8.036930 3.602797 1.087930 2.233264 8.729997 6.159972 5.292776 10.258186 8.171797 11.099699 10.386173 0.000000 5.415375 3.689009 6.913409 4.950001 4.510805 8.084217 2.138900 5.702513 6.951651 5.047692 7.111480 7.570959 5.875692 3.266638 2.197859 1.090733 7.594659 4.178036 5.315827 8.598174 5.789779 8.984148 8.037663 2.677319 0.000000 C9H9N3O2S2 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 0 246.24519999999984 AuxInfo=1/0/N:12,13,9,10,16,15,11,8,14,6,7,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:25SSO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s1;s8;s8;s6;s9s11;s10s11;s2s5s7;s2;s7s15;s9;s10;s5;s12;s13;s6;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8091991 0.2317150 0.1983060 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= 37489 LenC2= 6496 LenP2D= 20663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.34D-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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1457.36735212037 -1457.50489083854 -0.137538718172 -1457.15590207041 0.348988768137 -1456.66686674972 0.489035320687 -1456.66690714205 -0.000040392327 -1456.40563108540 0.261276056649 -1456.39844275963 0.007188325765 -1456.48500629793 -0.086563538293 -1457.93256077903 -1.447554481105 -1457.74036284189 0.192197937143 -1457.71689394925 0.023468892634 -1457.99398580420 -0.277091854949 -1458.00842942961 -0.014443625403 -1458.00973803331 -0.001308603699 -1458.00983097687 -0.000092943564 -1458.00985793723 -0.000026960362 -1458.00986759480 -0.000009657569 -1458.00987110977 -0.000003514973 -1458.00987154832 -0.000000438544 -1458.00987155118 -0.000000002866 -1458.00987156234 -0.000000011162 -1458.00987156311 -0.000000000768 -1458.00987156319 -0.000000000082 -1458.00987156319 0.000000000000 -1458.00987156 24 1.452834828270e+03 -5.988978139057e+03 1.801849926036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740726. IVT= 135316 IEndB= 135316 NGot= 2818572288 MDV= 2639538903 LenX= 2639538903 LenY= 2639500826 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613082. 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= 1.08D-14 1.28D-09 XBig12= 1.32D+03 2.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 3.45D+02 4.73D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 2.54D+00 2.18D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 3.85D-03 1.00D-02. 68 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 1.23D-06 1.21D-04. 16 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 1.79D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 3.18D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.688 8.178 183.316 -10.421 -18.234 101.102 639.625 60.898 505.771 -27.249 -59.574 252.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.400S 2017-04-14T04:57:45.000+02:00 -88.28877 -88.12583 -18.77209 -18.77059 -14.04091 -14.03514 -14.01405 -10.00110 -9.98027 -9.95272 -9.94587 -9.94288 -9.93495 -9.93330 -9.92601 -9.92502 -7.88063 -7.72698 -5.90089 -5.89854 -5.89742 -5.74842 -5.74461 -5.73880 -0.97111 -0.90540 -0.88309 -0.86884 -0.83263 -0.79480 -0.73797 -0.70754 -0.70285 -0.66368 -0.63055 -0.58488 -0.56057 -0.55460 -0.51402 -0.50131 -0.49923 -0.46852 -0.46644 -0.44048 -0.42338 -0.42004 -0.41444 -0.40053 -0.39148 -0.38799 -0.37363 -0.36847 -0.36337 -0.33373 -0.32892 -0.30466 -0.27877 -0.27038 -0.25690 -0.25129 -0.25099 -0.24519 -0.24149 -0.23506 -0.20182 -0.19916 -0.12874 -0.06957 -0.05749 -0.04701 -0.02885 -0.02115 0.00978 0.01555 0.01742 0.03840 0.04156 0.08090 0.08459 0.08710 0.09660 0.12722 0.13700 0.14141 0.14399 0.15727 0.15973 0.18674 0.20402 0.21133 0.24888 0.25780 0.26259 0.26715 0.27512 0.28836 0.29491 0.30183 0.31653 0.32001 0.32360 0.33212 0.33387 0.33959 0.35637 0.36191 0.36745 0.37363 0.37588 0.37982 0.39284 0.39879 0.40333 0.41671 0.42229 0.42625 0.43982 0.44958 0.45458 0.46837 0.47301 0.49389 0.51750 0.53892 0.54712 0.56127 0.58580 0.59095 0.60234 0.60341 0.61232 0.62184 0.63435 0.63913 0.65123 0.67449 0.69497 0.70579 0.73366 0.76204 0.76850 0.77549 0.79198 0.80388 0.81681 0.82162 0.84247 0.86322 0.88126 0.88469 0.91495 0.93147 0.94333 0.97115 0.98775 1.02471 1.03470 1.05392 1.10763 1.11311 1.17920 1.19469 1.23638 1.30193 1.32397 1.37671 1.40849 1.43006 1.45685 1.56900 5.06822 5.08099 5.08871 5.09936 5.13880 5.18333 7.34525 7.39057 22.25397 22.35121 22.42774 22.51527 22.55250 22.60598 22.60862 22.68640 22.75506 31.46507 31.46678 31.50163 41.41873 41.44008 191.58853 191.63613 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 S O O N N N C C C C C C C C C H H H H H H H H H 0.931349 0.253321 -0.536709 -0.500280 -0.437624 -0.685444 -0.004111 -0.098398 -0.220774 -0.159218 0.517070 -0.386831 -0.396834 -0.132807 -0.484666 -0.155915 0.282056 0.281497 0.310249 0.231642 0.231636 0.315891 0.316528 0.270853 0.257521 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 S S O O N N N C C C C C C C C C 0.931349 0.253321 -0.536709 -0.500280 -0.127375 -0.053025 -0.004111 -0.098398 0.061282 0.122278 0.517070 -0.155189 -0.165198 -0.132807 -0.213813 0.101606 0.00000 1.70447415e+00 -1.95295460e+00 -8.50211796e-01 3.10687940e+02 8.17784291e+00 1.83315595e+02 -1.04205550e+01 -1.82337160e+01 1.01102078e+02 -3.9076 0.0005 0.0013 0.0019 3.7028 11.7297 13.5570 27.2537 36.2750 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 12.9780 27.2382 36.2467 70.9306 82.1654 133.5941 136.3374 158.1154 186.2783 229.3870 281.5137 297.8645 331.3054 370.3939 392.9419 404.1503 410.1836 414.8918 427.7873 444.6553 498.4347 518.2861 530.9944 589.0261 601.7866 621.3052 626.2795 704.9441 718.9808 728.6268 775.4896 803.5979 810.5693 816.1373 832.8904 840.8049 870.2331 942.2824 948.3238 965.7256 980.2793 1000.9504 1022.7435 1051.5214 1074.0585 1133.8753 1186.6895 1217.4159 1262.6148 1296.3717 1303.2673 1325.0644 1400.4373 1428.2913 1438.6205 1489.7939 1493.2212 1582.9836 1614.1515 1648.3932 3135.8253 3138.9015 3165.3553 3174.4297 3197.9790 3245.7390 3418.8224 3561.1981 3700.2038 4.1606 8.2060 6.8228 7.0706 7.0526 7.7130 7.0847 9.7205 9.4529 9.0533 7.0066 6.3865 6.1918 5.1007 11.2999 3.2417 2.1633 1.1739 2.7155 1.7046 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