Gaussian 09 GINC-KIMIK2068 CBGUSER 000270030 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.16769999999985 0 1 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11822.inp" -scrdir="/scratch/" chk=000270030.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 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 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 17 17 17 2 3 7 10 16 9 9 16 20 16 17 23 13 11 12 14 18 15 19 14 15 21 22 24 25 26 1.433 1.4476 1.7462 1.7328 1.2259 1.219 1.2183 1.4183 1.028 1.3923 1.4782 1.0114 1.493 1.4007 1.396 1.3956 1.0986 1.4019 1.1026 1.4025 1.3971 1.0955 1.0961 1.1032 1.1096 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 7 1 1 16 16 16 17 5 5 6 1 1 11 10 10 14 10 10 15 9 9 14 11 11 13 12 12 13 4 4 7 8 8 8 24 24 25 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 7 10 7 10 10 16 20 20 17 23 23 6 13 13 11 12 12 14 18 18 15 19 19 14 15 15 13 21 21 13 22 22 7 8 8 24 25 26 25 26 26 120.4698 108.9505 110.7862 100.8039 109.0926 105.3202 122.0499 118.0583 119.6937 119.5835 122.8756 116.9644 125.244 117.3237 117.4323 118.8794 120.3175 120.793 119.9948 120.2865 119.7173 119.8399 120.6171 119.5343 118.9292 119.2007 121.8701 118.7057 121.1503 120.144 118.7956 120.7331 120.4709 119.3733 123.6535 116.9285 110.0565 110.7601 111.0566 107.9105 109.2674 107.7009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 20 20 17 17 23 23 16 16 16 23 23 23 5 5 6 6 1 1 12 12 1 1 11 11 10 10 18 18 10 10 19 19 9 9 15 15 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 20 16 20 16 20 11 12 11 12 11 12 4 8 4 8 4 7 4 7 24 25 26 24 25 26 14 15 14 15 14 18 14 18 15 19 15 19 13 21 13 21 13 22 13 22 11 21 11 21 12 22 12 22 59.7023 -115.1642 -172.6111 12.5224 -59.1863 125.9472 143.1187 -35.7348 8.2609 -170.5927 -99.2263 81.9202 10.2675 -172.0765 -174.9477 2.7084 -3.8473 178.6067 -174.8715 7.5824 126.8162 7.5735 -112.0544 -61.6376 179.1197 59.4919 1.3207 -178.6275 -178.7317 1.3201 -179.1531 0.426 -0.3052 179.2739 179.1491 -1.9295 0.3177 179.2392 0.0616 -179.9563 -179.5198 0.4623 -0.0871 179.6825 -179.0203 0.7493 -179.7768 0.241 0.1699 -179.8123 179.7893 0.0191 -0.1573 -179.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6793 LenP2D= 22061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.57D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00462 0.00479 0.00887 0.01109 0.01274 0.01574 0.01629 0.01770 0.01902 0.02079 0.02090 0.02105 0.02113 0.02119 0.02141 0.02232 0.05301 0.07272 0.07621 0.09708 0.10017 0.11223 0.13105 0.14786 0.15742 0.15797 0.15975 0.15993 0.16000 0.16013 0.16067 0.16833 0.18524 0.18817 0.21942 0.22015 0.22150 0.23260 0.24881 0.24994 0.25000 0.25244 0.25604 0.25952 0.26557 0.27421 0.33060 0.33164 0.33264 0.33340 0.33554 0.33858 0.34127 0.34209 0.35746 0.37538 0.41531 0.41907 0.43064 0.44180 0.45650 0.45720 0.45764 0.45907 0.47233 0.47674 0.55905 0.88964 0.93164 0.95984 1.00701 RFO step: Lambda=-6.65071123D-08. 1 2 3 0.00155025 0.00000222 0.00000000 0.00000200 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.04966 3.07259 3.47790 3.57796 2.39432 2.43727 2.43602 2.67108 1.94109 2.61734 2.77675 1.92791 2.81736 2.65378 2.65262 2.66461 2.06809 2.66498 2.06415 2.66823 2.66917 2.06472 2.06457 2.08885 2.08089 2.08825 2.12114 1.94420 1.90948 1.75682 1.88898 1.81614 2.11116 1.93819 2.18338 2.11579 2.09660 2.07078 2.17112 2.05557 2.05650 2.03070 2.07283 2.17854 2.05250 2.10300 2.12753 2.04745 2.10607 2.12951 2.06701 2.06944 2.14672 2.06808 2.12585 2.08925 2.07303 2.12079 2.08934 2.11593 2.17106 1.99572 1.94258 1.87787 1.93700 1.90154 1.90630 1.89757 0.86410 -1.95788 3.13629 0.31431 -1.19140 2.26980 2.53001 -0.56322 0.18408 -2.90914 -1.67385 1.51611 0.30756 -2.86567 3.08260 -0.09063 0.05043 -3.05838 -3.08463 0.08974 2.05417 -0.02792 -2.10196 -1.09387 3.10723 1.03319 0.00666 -3.13889 -3.13598 0.00166 -3.09975 0.02294 -0.00981 3.11288 3.09461 -0.06569 0.00581 3.12870 0.00407 -3.14153 -3.11834 0.01924 0.00372 3.13726 -3.11890 0.01464 -3.14055 0.00497 0.00519 -3.13248 3.13651 0.00281 -0.00924 3.14026 -0.00001 0.00004 -0.00014 0.00005 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00012 -0.00012 -0.00036 0.00051 0.00009 -0.00007 -0.00007 -0.00016 -0.00004 -0.00009 0.00004 0.00001 -0.00010 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00008 0.00001 -0.00010 0.00030 -0.00016 0.00017 0.00051 -0.00001 -0.00007 0.00008 0.00002 -0.00001 0.00000 -0.00013 0.00004 0.00008 -0.00007 0.00006 0.00001 -0.00005 0.00001 0.00004 0.00004 0.00004 -0.00008 0.00006 -0.00003 -0.00004 0.00006 -0.00001 -0.00005 -0.00003 -0.00005 0.00008 0.00006 0.00007 -0.00008 -0.00006 -0.00003 0.00003 0.00159 -0.00010 0.00154 -0.00015 0.00152 -0.00017 0.00039 0.00056 0.00058 0.00076 0.00049 0.00066 -0.00150 -0.00149 0.00034 0.00035 -0.00028 -0.00029 -0.00066 -0.00067 -0.00186 -0.00187 -0.00191 -0.00148 -0.00149 -0.00153 -0.00005 -0.00006 0.00002 0.00001 0.00011 0.00010 -0.00008 -0.00009 -0.00015 -0.00023 0.00005 -0.00004 0.00006 0.00006 0.00007 0.00007 -0.00001 -0.00004 0.00008 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00003 0.00007 -0.00027 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00002 0.00000 -0.00004 -0.00001 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00008 -0.00001 0.00005 -0.00007 0.00004 0.00002 -0.00006 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00006 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00012 0.00010 0.00003 0.00009 -0.00011 -0.00010 -0.00001 0.00003 0.00010 -0.00007 0.00004 -0.00007 0.00005 -0.00008 0.00004 0.00014 0.00023 0.00019 0.00028 0.00016 0.00025 -0.00004 0.00011 -0.00015 0.00000 0.00028 0.00013 -0.00039 -0.00054 -0.00165 -0.00162 -0.00161 -0.00099 -0.00095 -0.00095 0.00011 0.00010 0.00007 0.00005 0.00020 0.00000 0.00011 -0.00009 -0.00005 -0.00006 0.00005 0.00003 -0.00018 -0.00008 0.00002 0.00013 -0.00011 0.00000 -0.00010 0.00001 0.00011 0.00000 0.00012 0.00002 0.00005 -0.00006 0.00003 -0.00008 -0.00009 -0.00005 -0.00063 0.00052 0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00009 -0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00011 0.00001 -0.00014 0.00038 -0.00017 0.00021 0.00044 0.00004 -0.00005 0.00002 0.00007 -0.00005 -0.00002 -0.00013 0.00004 0.00008 -0.00006 0.00003 0.00002 -0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00015 0.00005 0.00011 0.00015 -0.00004 -0.00017 -0.00007 0.00001 0.00012 0.00152 -0.00005 0.00146 -0.00010 0.00144 -0.00013 0.00053 0.00079 0.00078 0.00104 0.00065 0.00091 -0.00154 -0.00138 0.00020 0.00035 0.00000 -0.00015 -0.00106 -0.00122 -0.00351 -0.00349 -0.00352 -0.00247 -0.00245 -0.00247 0.00006 0.00004 0.00008 0.00006 0.00031 0.00010 0.00003 -0.00018 -0.00019 -0.00029 0.00010 0.00000 -0.00012 -0.00002 0.00009 0.00020 -0.00012 -0.00004 -0.00002 0.00006 0.00007 -0.00003 0.00010 -0.00001 0.00005 -0.00003 0.00003 -0.00005 3.04957 3.07254 3.47727 3.57848 2.39440 2.43720 2.43594 2.67101 1.94103 2.61725 2.77674 1.92792 2.81733 2.65378 2.65258 2.66461 2.06808 2.66498 2.06414 2.66823 2.66920 2.06473 2.06458 2.08888 2.08088 2.08821 2.12111 1.94417 1.90937 1.75683 1.88884 1.81652 2.11099 1.93841 2.18382 2.11582 2.09656 2.07079 2.17119 2.05552 2.05647 2.03057 2.07287 2.17862 2.05244 2.10303 2.12755 2.04741 2.10605 2.12957 2.06702 2.06946 2.14670 2.06811 2.12583 2.08924 2.07304 2.12080 2.08931 2.11578 2.17110 1.99583 1.94273 1.87783 1.93683 1.90147 1.90630 1.89770 0.86561 -1.95794 3.13775 0.31420 -1.18996 2.26967 2.53054 -0.56243 0.18486 -2.90811 -1.67320 1.51702 0.30602 -2.86705 3.08279 -0.09028 0.05043 -3.05854 -3.08568 0.08853 2.05065 -0.03142 -2.10548 -1.09634 3.10478 1.03071 0.00672 -3.13885 -3.13589 0.00172 -3.09945 0.02304 -0.00978 3.11270 3.09442 -0.06598 0.00591 3.12870 0.00395 -3.14155 -3.11825 0.01944 0.00360 3.13722 -3.11892 0.01470 -3.14048 0.00494 0.00528 -3.13249 3.13656 0.00279 -0.00921 3.14021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000017 0.009581 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193287e-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 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 17 17 17 2 3 7 10 16 9 9 16 20 16 17 23 13 11 12 14 18 15 19 14 15 21 22 24 25 26 1.6138 1.6259 1.8404 1.8934 1.267 1.2897 1.2891 1.4135 1.0272 1.385 1.4694 1.0202 1.4909 1.4043 1.4037 1.4101 1.0944 1.4102 1.0923 1.412 1.4125 1.0926 1.0925 1.1054 1.1012 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 7 1 1 16 16 16 17 5 5 6 1 1 11 10 10 14 10 10 15 9 9 14 11 11 13 12 12 13 4 4 7 8 8 8 24 24 25 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 7 10 7 10 10 16 20 20 17 23 23 6 13 13 11 12 12 14 18 18 15 19 19 14 15 15 13 21 21 13 22 22 7 8 8 24 25 26 25 26 26 121.5326 111.3945 109.405 100.6582 108.2304 104.0572 120.9606 111.0502 125.0985 121.2258 120.1265 118.6467 124.3962 117.7752 117.8286 116.3504 118.7643 124.8211 117.5994 120.4929 121.8985 117.3101 120.6689 122.012 118.4312 118.5703 122.9981 118.4924 121.802 119.7052 118.7756 121.5126 119.7102 121.2341 124.3924 114.3464 111.3014 107.5938 110.9822 108.9503 109.2228 108.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 7 7 1 1 20 20 17 17 23 23 16 16 16 23 23 23 5 5 6 6 1 1 12 12 1 1 11 11 10 10 18 18 10 10 19 19 9 9 15 15 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 16 20 16 20 16 20 11 12 11 12 11 12 4 8 4 8 4 7 4 7 24 25 26 24 25 26 14 15 14 15 14 18 14 18 15 19 15 19 13 21 13 21 13 22 13 22 11 21 11 21 12 22 12 49.5092 -112.1784 179.696 18.0084 -68.2624 130.05 144.9586 -32.2702 10.5471 -166.6817 -95.9045 86.8667 17.6217 -164.1907 176.6197 -5.1926 2.8895 -175.2325 -176.736 5.142 117.695 -1.6 -120.4335 -62.6741 178.0309 59.1973 0.3813 -179.8454 -179.6783 0.095 -177.6028 1.3144 -0.5621 178.3551 177.308 -3.7636 0.3331 179.2616 0.2332 -179.9966 -178.6677 1.1025 0.2129 179.7518 -178.7001 0.8388 -179.9403 0.2846 0.2972 -179.4779 179.7086 0.1612 -0.5291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433047 0.000000 1.447596 2.500605 0.000000 2.983347 3.176374 4.286360 0.000000 6.638161 7.429906 7.016175 6.928105 0.000000 6.650350 7.116930 7.433014 6.239950 2.164314 0.000000 1.746202 2.593869 2.468283 2.284749 7.337271 7.286855 0.000000 4.027895 4.472324 4.852085 2.309362 8.509352 8.131126 2.395496 0.000000 5.995143 6.643795 6.597787 6.005555 1.218963 1.218349 6.687636 7.764415 0.000000 1.732827 2.611287 2.596001 3.038878 4.940755 4.944939 2.766018 4.627129 4.262527 0.000000 2.703565 3.800306 2.892329 4.225154 4.128932 4.727366 3.639239 5.527080 3.770529 1.400728 0.000000 2.719177 3.050511 3.879512 2.715490 4.728795 4.139854 3.481640 4.791227 3.775494 1.396046 2.431697 0.000000 4.502152 5.188650 5.149105 4.747468 2.320721 2.321537 5.255029 6.523412 1.493021 2.769515 2.407233 2.409152 0.000000 4.005845 4.962721 4.282945 4.962579 2.734907 3.577397 4.831470 6.423591 2.494351 2.421622 1.395591 2.813125 1.402464 0.000000 4.020517 4.415764 5.010912 3.755733 3.574424 2.739544 4.717158 5.801831 2.493267 2.421108 2.810706 1.401867 1.397120 2.447032 0.000000 2.772923 3.228717 3.811950 1.225948 7.484208 7.094047 1.418259 1.392275 6.696329 3.304793 4.339312 3.474360 5.370013 5.283468 4.598550 0.000000 5.249056 5.509100 6.226882 2.814962 9.056179 8.401584 3.760678 1.478151 8.226947 5.615804 6.570162 5.451905 7.135025 7.280587 6.285959 2.481005 0.000000 2.849034 4.087852 2.467530 4.859695 4.800663 5.697989 3.744090 5.801373 4.654295 2.172839 1.098633 3.426299 3.406305 2.162127 3.909303 4.714873 6.995063 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74090 1.22758 0.97490 1.00637 1.15699 0.37816 1.79955 1.79920 1.80049 0.20833 0.20847 0.20724 0.74809 0.73707 0.75745 0.45697 0.40020 0.22232 1.13254 0.85900 0.96226 1.01801 1.21008 1.20710 0.99502 0.41028 0.42454 0.26580 1.13251 0.85905 0.95628 1.02089 1.24005 1.06941 1.10850 0.46798 0.33988 0.37840 1.13241 0.85930 0.96592 0.84012 1.12162 1.23816 1.06777 0.34070 0.42630 0.29389 1.13261 0.85892 0.98335 0.90694 1.15479 1.16950 1.02348 0.31220 0.36899 0.26417 1.13261 0.85892 0.98371 0.90665 1.32200 0.99475 1.03061 0.41038 0.26447 0.26728 1.15923 0.83104 0.81066 0.81384 1.07742 0.96966 1.05516 0.42031 0.22907 0.36625 1.15911 0.83130 0.81952 0.69751 1.05229 0.97659 1.09054 0.26938 0.17052 0.33228 1.15950 0.83052 0.90164 0.55963 1.02153 0.98788 0.97265 0.19596 0.20140 0.13039 1.17424 0.81387 0.75226 0.53937 0.85663 0.89329 0.92192 0.00179 0.12997 0.08593 1.17437 0.81401 0.75369 0.55687 0.89287 0.85988 0.86742 -0.04703 0.19558 0.14578 1.17440 0.81396 0.76140 0.53255 0.92671 0.81038 0.86897 0.00642 0.04015 0.15030 1.17441 0.81392 0.77401 0.35986 0.80172 0.85872 0.91367 -0.01920 0.02742 -0.07849 1.17435 0.81404 0.75431 0.55985 0.92502 0.82993 0.87355 0.13080 0.12807 0.15234 1.17435 0.81403 0.75451 0.56982 0.89514 0.86085 0.87255 0.07520 0.20333 0.15475 1.17447 0.81453 0.79799 0.07776 0.83691 0.83813 0.83140 0.06245 0.04487 0.09193 1.17425 0.81446 0.73183 0.70051 0.96105 0.77540 0.94730 0.21189 0.08645 0.20016 0.50475 0.20277 0.49798 0.18850 0.48006 0.16609 0.50451 0.20126 0.50422 0.20056 0.49890 0.19762 0.51211 0.25599 0.49992 0.22134 0.51205 0.25367 4.8285 -2.3188 -3.5273 6.4135 -104.5505 -114.4296 -103.6479 -20.3858 -12.9987 -1.0795 2.9922 -6.8870 3.8948 -20.3858 -12.9987 -1.0795 169.4533 -79.5622 9.2195 -11.0342 -13.7996 -42.3951 -11.4738 -15.7215 1.4179 0.8448 -4776.0312 -1598.5530 -476.0656 -401.8132 -154.8617 -208.9086 69.8315 46.4253 7.4096 -1022.0600 -829.2865 -347.9516 31.1504 37.0215 -50.1259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613811 0.000000 1.625945 2.827131 0.000000 3.083706 3.277285 4.554665 0.000000 6.807492 7.680252 7.204380 7.320180 0.000000 6.821856 7.309936 7.683349 6.616412 2.281146 0.000000 1.840423 2.856300 2.671658 2.336777 7.529410 7.506016 0.000000 4.062955 4.562809 4.993468 2.346520 8.908929 8.559147 2.351675 0.000000 6.117185 6.822556 6.774460 6.346029 1.289747 1.289086 6.846806 8.127053 0.000000 1.893376 2.866991 2.855649 3.270322 4.959346 4.959546 2.943600 4.836269 4.225107 0.000000 2.813779 4.044387 3.049623 4.458455 4.175452 4.807260 3.743897 5.711042 3.783260 1.404321 0.000000 2.848354 3.210119 4.131409 3.016495 4.811318 4.179721 3.681954 5.080425 3.787275 1.403708 2.488725 0.000000 4.626450 5.379782 5.338307 5.076500 2.382917 2.383031 5.415457 6.851242 1.490881 2.734230 2.425165 2.429323 0.000000 4.132179 5.197282 4.445957 5.253720 2.765989 3.649246 4.962951 6.686153 2.494161 2.407308 1.410052 2.860797 1.411966 0.000000 4.153595 4.577047 5.243406 4.105414 3.651109 2.769978 4.916505 6.159255 2.496386 2.403264 2.854396 1.410248 1.412466 2.482137 0.000000 2.839300 3.365095 4.015354 1.267018 7.818188 7.439994 1.413473 1.385036 6.989150 3.515549 4.518614 3.745021 5.648868 5.518192 4.907321 0.000000 5.317360 5.617240 6.396425 2.870820 9.545606 8.938666 3.729932 1.469394 8.686515 5.853783 6.787880 5.802520 7.541253 7.593877 6.732159 2.487479 0.000000 2.899831 4.304443 2.532534 5.014585 4.862278 5.792910 3.772686 5.888940 4.684803 2.174744 1.094386 3.466105 3.434288 2.194713 3.947946 4.808259 7.104515 0.000000 2.962039 2.837863 4.475886 2.485276 5.794952 4.865146 3.649530 4.747544 4.686812 2.174326 3.465646 1.092302 3.436283 3.952421 2.194325 3.432969 5.336497 4.346537 0.000000 2.408380 3.477570 2.619025 3.283148 8.161929 8.342948 1.027178 2.610998 7.593115 3.699070 4.255533 4.613001 6.170323 5.536003 5.814780 2.173160 4.078739 4.023970 4.648126 0.000000 5.005586 6.158551 5.045146 6.253755 2.417141 3.967539 5.784954 7.518286 2.687706 3.416601 2.192213 3.952781 2.171722 1.092602 3.459055 6.423982 8.448759 2.564190 5.044669 6.238173 0.000000 5.036571 5.229039 6.242425 4.504502 3.971348 2.423442 5.713008 6.681234 2.691177 3.411571 3.946340 2.189301 2.172160 3.458952 1.092523 5.486130 7.052121 5.040146 2.560361 6.664713 4.339419 0.000000 4.316570 4.944312 4.937725 3.246612 9.432700 9.283501 2.514531 1.020207 8.746438 5.301760 6.034675 5.763560 7.441035 7.100761 6.874023 2.092264 2.153436 6.029876 5.523141 2.348183 7.853574 7.488830 0.000000 6.011934 6.509977 6.981493 3.624224 9.648387 9.136134 4.335162 2.135659 8.869950 6.373355 7.148370 6.356719 7.823131 7.851383 7.142765 3.209347 1.105371 7.438466 6.020755 4.587983 8.619744 7.459431 2.566215 0.000000 5.253665 5.402371 6.535389 2.377838 9.059242 8.228900 3.922242 2.085623 8.107247 5.549555 6.583192 5.246954 7.024875 7.269114 6.090777 2.524047 1.101158 7.060096 4.683633 4.508737 8.183344 6.275731 3.005332 1.795816 0.000000 5.933839 6.029039 6.981012 3.623615 10.582640 9.913645 4.384752 2.131461 9.692292 6.687895 7.690138 6.633230 8.516171 8.567698 7.637867 3.221459 1.105053 7.966507 6.057584 4.624733 9.446306 7.925925 2.542097 1.802033 1.793008 0.000000 0.6745076 0.2178703 0.1867176 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= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7750 NPrTT= 39723 LenC2= 6699 LenP2D= 21537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1246.53058021435 -1246.63035643484 -0.099776220491 -1244.50602650627 2.124329928566 -1246.94072125910 -2.434694752830 -1247.12468043226 -0.183959173151 -1246.74935264826 0.375327783998 -1247.22542976753 -0.476077119269 -1247.26210002289 -0.036670255360 -1247.26413811665 -0.002038093768 -1247.26535843737 -0.001220320712 -1247.26538891254 -0.000030475170 -1247.26539846733 -0.000009554792 -1247.26528543199 0.000113035343 -1247.26527300255 0.000012429437 -1247.26528760161 -0.000014599062 -1247.26528802048 -0.000000418873 -1247.26528833918 -0.000000318701 -1247.26528839794 -0.000000058752 -1247.26528840701 -0.000000009074 -1247.26528840776 -0.000000000754 -1247.26528840788 -0.000000000118 -1247.26528840791 -0.000000000030 -1247.26528840786 0.000000000054 -1247.26528841 23 1.244609934766e+03 -5.682824729296e+03 1.816234210785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89967329e+00 -9.12282379e-01 -1.38776268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020823816 -0.107133071 -0.056590759 0.061510127 0.025798376 0.188125763 -0.006038478 0.141818803 -0.117393157 -0.027002233 -0.026428778 0.043705227 -0.059593223 0.027946318 -0.069823458 -0.015767762 -0.064967873 0.069053430 0.033686068 -0.037402378 -0.024749181 -0.006485283 -0.005185580 0.011531546 0.064103063 0.031560808 0.000499649 -0.050744771 -0.027367012 -0.001166974 0.004017151 0.011829416 -0.012815387 0.007242958 -0.008697590 0.018908467 0.003624564 0.003115756 -0.002495266 -0.009285924 0.000714197 -0.005626416 -0.000292031 -0.005708359 0.008433450 0.027133776 0.020372722 -0.038838066 -0.002113758 -0.001697766 -0.000685577 0.000920464 -0.001429810 0.002479873 -0.005413651 0.004210540 -0.005321476 -0.005990518 0.006071262 0.003184114 0.000754183 -0.000982002 0.001704237 -0.000343222 0.001813295 -0.001987300 0.002566747 0.006146397 -0.004985016 0.000835046 -0.001182067 -0.000819702 0.001565332 0.006771736 -0.004554332 0.001935189 0.000012660 0.000226311 0.188125763 0.040270727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1247.34994877644 -1247.34997855176 -0.000029775321 -1247.34997771848 0.000000833278 -1247.35004119885 -0.000063480363 -1247.35003994790 0.000001250951 -1247.35004143125 -0.000001483351 -1247.35004123819 0.000000193057 -1247.35004147464 -0.000000236450 -1247.35004148629 -0.000000011646 -1247.35004148679 -0.000000000507 -1247.35004148692 -0.000000000130 -1247.35004148696 -0.000000000039 -1247.35004148691 0.000000000051 -1247.35004149 13 1.242617305343e+03 -5.581453724500e+03 1.767169608811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.337864 -18.817970 -18.817813 -18.793376 -18.789734 -18.755895 -14.228416 -14.065525 -14.054605 -10.058886 -10.001044 -9.993883 -9.966185 -9.964079 -9.962247 -9.961869 -9.946407 -7.927822 -5.947390 -5.946654 -5.944877 -1.127727 -1.011190 -0.981916 -0.972813 -0.910334 -0.877768 -0.847732 -0.844039 -0.774698 -0.735536 -0.701010 -0.668558 -0.630469 -0.608022 -0.579622 -0.558783 -0.549021 -0.526192 -0.503127 -0.485955 -0.478327 -0.474738 -0.446666 -0.444361 -0.441213 -0.431158 -0.429296 -0.417076 -0.403293 -0.388892 -0.382154 -0.375408 -0.365074 -0.358029 -0.296145 -0.287755 -0.286669 -0.279865 -0.275760 -0.272974 -0.269129 -0.263925 -0.256501 -0.255016 -0.242089 -0.237784 -0.158362 -0.115322 -0.091241 -0.088037 -0.046086 -0.035579 -0.015868 0.005293 0.021771 0.039751 0.058061 0.067182 0.088746 0.090735 0.107055 0.121903 0.124381 0.129542 0.138429 0.142569 0.158892 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29.116642 29.116772 29.118136 29.118543 29.117717 22.046774 22.045419 22.046845 15.961328 15.954894 15.953393 15.954394 15.954322 15.954444 15.954075 15.958338 18.408902 17.471915 17.476372 17.478221 2.501235 2.507791 2.458243 2.820071 2.846873 2.222846 1.703313 1.985346 1.889782 1.652341 2.268212 1.720705 2.414996 1.534525 1.810904 1.726736 1.461437 1.721244 2.226801 1.709955 1.778386 2.278816 2.257875 1.401142 1.661758 1.293618 1.338514 2.270756 1.805327 1.758810 1.355068 1.308010 1.455872 1.522190 1.660065 2.016528 1.933019 1.763802 2.021681 2.360025 2.228372 2.287505 2.169487 2.576223 2.383005 1.933468 2.402532 3.326204 2.340861 1.497921 2.619235 2.655375 2.671779 2.768904 1.459325 2.885299 1.911655 1.520307 1.515137 1.787629 1.521739 1.635128 1.325253 1.282374 2.132479 1.958575 0.976346 1.588666 1.332118 1.810952 2.172185 1.407564 2.082630 1.595578 1.663335 1.544832 1.649515 1.705479 1.747038 1.928420 1.382228 1.499208 1.616673 1.634221 2.052968 1.803502 2.372493 2.207012 2.715669 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22736 0.97796 1.00492 1.14714 0.57405 1.79732 1.79629 1.79652 0.20963 0.20929 0.20788 0.69878 0.68942 0.70711 0.50250 0.42719 0.27427 1.13289 0.85884 0.98560 1.01693 1.20347 1.20616 0.84465 0.46467 0.47097 0.28657 1.13287 0.85887 0.98081 1.01383 1.23414 0.98977 1.03953 0.50677 0.37044 0.40874 1.13250 0.85922 0.96999 0.86086 1.13062 1.21091 1.04635 0.36552 0.42723 0.30246 1.13277 0.85881 0.99277 0.93090 1.15041 1.13938 0.99340 0.33887 0.38040 0.27828 1.13277 0.85880 0.99310 0.93082 1.31609 0.96991 0.99680 0.42756 0.28791 0.27909 1.15937 0.83096 0.82231 0.82039 1.07261 0.94657 1.02356 0.42595 0.21756 0.35463 1.15911 0.83130 0.82072 0.69216 1.04267 0.99102 1.08598 0.26296 0.17735 0.32203 1.15967 0.83046 0.89551 0.64547 0.99670 0.96250 0.94837 0.18661 0.21679 0.13126 1.17450 0.81386 0.75683 0.58088 0.78432 0.85772 0.91343 0.01220 0.13107 0.04924 1.17438 0.81405 0.75528 0.55973 0.88902 0.85022 0.87684 -0.03562 0.19839 0.13833 1.17440 0.81402 0.76172 0.54373 0.92530 0.80402 0.87882 0.01437 0.07311 0.14228 1.17443 0.81399 0.77303 0.35951 0.78789 0.85719 0.91713 -0.04550 0.04886 -0.08433 1.17438 0.81405 0.75695 0.56356 0.92131 0.81344 0.87796 0.12580 0.13706 0.14911 1.17438 0.81404 0.75723 0.57088 0.89330 0.84205 0.87758 0.07370 0.20138 0.14787 1.17451 0.81458 0.79791 0.09260 0.83048 0.82635 0.82988 0.06603 0.05956 0.08621 1.17425 0.81446 0.73309 0.69892 0.95709 0.77549 0.95614 0.20176 0.08209 0.20285 0.50379 0.19580 0.50098 0.18228 0.48075 0.17440 0.50439 0.19677 0.50424 0.19639 0.49584 0.19942 0.51099 0.25741 0.50300 0.21693 0.51082 0.25468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N N N C C C C C C C C H H H H H H H H H 1.011330 -0.470762 -0.535762 -0.305657 -0.195978 -0.192858 -0.673908 -0.385295 0.026645 -0.074045 -0.220619 -0.131759 0.397797 -0.333633 -0.352407 0.421900 -0.596128 0.300411 0.316747 0.344854 0.298847 0.299367 0.304745 0.231600 0.280064 0.234505 0.00000 2.01511602e+00 -8.55688667e-01 -1.50866191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1219 -2.1749 -3.8346 6.7579 -106.2914 -115.2249 -103.9721 -20.0538 -14.2919 -0.7540 2.2047 -6.7288 4.5240 -20.0538 -14.2919 -0.7540 212.7400 -79.4909 5.3943 -9.5699 -15.4336 -51.0955 -11.0722 -15.6801 -0.6054 3.3788 -5342.3571 -1570.5686 -530.6927 -386.7214 -156.3858 -157.3459 73.9281 58.1254 8.9172 -1079.9276 -921.0599 -351.3288 42.2027 35.9553 -33.3810 0 -1247.3500415 3.735E-9 3.114E-5 1.6391665,-5.0026665,3.3635,-14.9095324,-10.6256445,-0.5605621 C01 [X(C8H9N3O5S1)] 2.015116 -0.8556887 -1.5086619 @ 0.000130833 -0.000113722 -0.000049155 -0.000006386 -0.000004149 -0.000015290 -0.000008859 0.000029463 -0.000028407 -0.000032929 -0.000000967 0.000019299 0.000027638 0.000002208 0.000017463 0.000016078 0.000026547 -0.000012662 -0.000042047 0.000129194 0.000061318 -0.000010157 0.000010881 0.000034772 -0.000058535 -0.000030851 -0.000001448 -0.000042004 -0.000019280 0.000015854 -0.000004101 -0.000006914 -0.000022035 -0.000015388 0.000010339 0.000007839 0.000023141 0.000015443 -0.000003637 -0.000004310 0.000003039 0.000011099 0.000004679 -0.000001107 -0.000002892 0.000044402 -0.000036316 -0.000031265 -0.000001035 -0.000008508 0.000002044 0.000001623 -0.000001346 -0.000001816 0.000005087 0.000004610 -0.000003414 -0.000016067 -0.000009808 -0.000006573 -0.000000671 -0.000002594 -0.000006367 -0.000001657 0.000004315 0.000003754 -0.000002761 0.000001058 -0.000000717 -0.000004302 -0.000007543 0.000008509 -0.000000361 0.000003146 0.000007548 -0.000001911 0.000002862 -0.000003822 250.16769999999985 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000270030 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H9N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.16769999999985 0 1 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12634.inp" -scrdir="/scratch/" chk=000270030-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 000270030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 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| 0.000139 0.000038 0.044845 0.012214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.539865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.3167506990 196 456 196 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.613811 0.000000 1.625945 2.827131 0.000000 3.083705 3.277285 4.554665 0.000000 6.807492 7.680252 7.204380 7.320180 0.000000 6.821856 7.309935 7.683349 6.616412 2.281147 0.000000 1.840423 2.856300 2.671659 2.336776 7.529410 7.506017 0.000000 4.062955 4.562808 4.993469 2.346519 8.908929 8.559147 2.351675 0.000000 6.117185 6.822555 6.774459 6.346029 1.289747 1.289087 6.846806 8.127053 0.000000 1.893376 2.866990 2.855650 3.270322 4.959347 4.959545 2.943601 4.836269 4.225107 0.000000 2.813779 4.044387 3.049623 4.458454 4.175453 4.807260 3.743897 5.711042 3.783259 1.404321 0.000000 2.848354 3.210119 4.131409 3.016496 4.811318 4.179721 3.681954 5.080425 3.787274 1.403707 2.488725 0.000000 4.626451 5.379782 5.338307 5.076500 2.382917 2.383031 5.415458 6.851242 1.490880 2.734230 2.425166 2.429323 0.000000 4.132179 5.197283 4.445957 5.253721 2.765989 3.649246 4.962952 6.686153 2.494160 2.407308 1.410052 2.860796 1.411967 0.000000 4.153595 4.577047 5.243406 4.105415 3.651109 2.769978 4.916505 6.159255 2.496386 2.403264 2.854396 1.410248 1.412465 2.482137 0.000000 2.839300 3.365094 4.015354 1.267017 7.818189 7.439994 1.413472 1.385036 6.989150 3.515549 4.518613 3.745021 5.648868 5.518193 4.907321 0.000000 5.317360 5.617239 6.396425 2.870820 9.545606 8.938666 3.729932 1.469394 8.686515 5.853783 6.787880 5.802520 7.541253 7.593877 6.732160 2.487479 0.000000 2.899831 4.304443 2.532534 5.014585 4.862278 5.792911 3.772687 5.888940 4.684803 2.174744 1.094386 3.466105 3.434289 2.194714 3.947946 4.808259 7.104516 0.000000 2.962039 2.837862 4.475886 2.485276 5.794953 4.865146 3.649530 4.747544 4.686812 2.174326 3.465646 1.092302 3.436283 3.952421 2.194325 3.432970 5.336498 4.346537 0.000000 2.408379 3.477570 2.619025 3.283148 8.161929 8.342947 1.027178 2.610999 7.593114 3.699070 4.255532 4.613000 6.170323 5.536002 5.814780 2.173160 4.078739 4.023970 4.648126 0.000000 5.005587 6.158552 5.045146 6.253755 2.417142 3.967540 5.784955 7.518286 2.687706 3.416601 2.192214 3.952781 2.171722 1.092602 3.459056 6.423982 8.448759 2.564190 5.044669 6.238172 0.000000 5.036571 5.229038 6.242425 4.504503 3.971349 2.423442 5.713008 6.681234 2.691177 3.411570 3.946340 2.189301 2.172159 3.458952 1.092523 5.486130 7.052121 5.040146 2.560361 6.664712 4.339419 0.000000 4.316570 4.944312 4.937726 3.246611 9.432700 9.283501 2.514531 1.020207 8.746438 5.301761 6.034674 5.763560 7.441036 7.100762 6.874024 2.092265 2.153436 6.029876 5.523142 2.348184 7.853574 7.488830 0.000000 6.011934 6.509977 6.981494 3.624223 9.648387 9.136134 4.335162 2.135659 8.869950 6.373355 7.148369 6.356719 7.823131 7.851383 7.142765 3.209348 1.105371 7.438467 6.020755 4.587984 8.619745 7.459431 2.566215 0.000000 5.253665 5.402371 6.535390 2.377838 9.059243 8.228900 3.922242 2.085622 8.107247 5.549555 6.583191 5.246954 7.024875 7.269114 6.090778 2.524048 1.101158 7.060097 4.683633 4.508737 8.183344 6.275731 3.005332 1.795816 0.000000 5.933838 6.029039 6.981013 3.623615 10.582641 9.913645 4.384752 2.131460 9.692292 6.687895 7.690138 6.633230 8.516171 8.567698 7.637867 3.221459 1.105053 7.966508 6.057584 4.624734 9.446306 7.925925 2.542096 1.802033 1.793008 0.000000 C8H9N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,14,15,11,12,13,10,16,8,7,9,4,5,6,2,3,1/E:(2,3)(4,5)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:26SO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;s1;;;;s1;;s5s6;s1;s10;s10;s9;s11s13;s12s13;s4s7s8;s8;s11;s12;s7;s14;s15;s8;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6745076 0.2178703 0.1867176 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= 7750 NPrTT= 39723 LenC2= 6699 LenP2D= 21537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1246.53241095737 -1246.58413609490 -0.051725137525 -1239.90282765868 6.681308436217 -1246.58043358819 -6.677605929508 -1246.91749031457 -0.337056726381 -1247.08771081742 -0.170220502855 -1247.18275398509 -0.095043167666 -1247.29206356922 -0.109309584130 -1247.31206245124 -0.019998882025 -1247.33050713670 -0.018444685452 -1247.34855314714 -0.018046010447 -1247.34984255623 -0.001289409090 -1247.34994227619 -0.000099719954 -1247.34995621540 -0.000013939212 -1247.34995833558 -0.000002120178 -1247.34999983815 -0.000041502573 -1247.34999978443 0.000000053724 -1247.34999985620 -0.000000071769 -1247.34999993255 -0.000000076351 -1247.35000004911 -0.000000116561 -1247.35000006204 -0.000000012935 -1247.35000006362 -0.000000001579 -1247.35000006374 -0.000000000116 -1247.35000006377 -0.000000000028 -1247.35000006 24 1.242617457744e+03 -5.581454122358e+03 1.767169913851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200991. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 4.32D+02 8.40D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 2.55D+02 2.84D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 9.65D-01 1.72D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.42D-03 4.24D-03. 70 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 2.80D-07 5.34D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 3.19D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 3.93D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.340 8.394 139.917 -3.240 21.624 121.624 352.415 30.506 300.238 -24.185 112.270 345.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.100S 2018-03-17T15:36:37.000+01:00 -88.33786 -18.81797 -18.81781 -18.79337 -18.78973 -18.75589 -14.22841 -14.06552 -14.05461 -10.05888 -10.00103 -9.99388 -9.96618 -9.96407 -9.96224 -9.96186 -9.94641 -7.92782 -5.94739 -5.94665 -5.94488 -1.12772 -1.01119 -0.98191 -0.97281 -0.91033 -0.87777 -0.84773 -0.84404 -0.77469 -0.73553 -0.70101 -0.66856 -0.63047 -0.60802 -0.57962 -0.55878 -0.54902 -0.52619 -0.50312 -0.48595 -0.47832 -0.47473 -0.44666 -0.44436 -0.44121 -0.43115 -0.42929 -0.41707 -0.40329 -0.38889 -0.38215 -0.37540 -0.36507 -0.35803 -0.29614 -0.28775 -0.28667 -0.27986 -0.27576 -0.27297 -0.26913 -0.26392 -0.25650 -0.25501 -0.24209 -0.23778 -0.15836 -0.11532 -0.09124 -0.08803 -0.04608 -0.03557 -0.01586 0.00530 0.02177 0.03975 0.05806 0.06718 0.08875 0.09074 0.10706 0.12191 0.12439 0.12955 0.13844 0.14258 0.15891 0.17157 0.17524 0.19307 0.19958 0.21395 0.22235 0.22858 0.23629 0.24976 0.27565 0.28371 0.29106 0.29524 0.30371 0.30601 0.31087 0.32517 0.33037 0.34022 0.34624 0.36431 0.36510 0.36959 0.38522 0.39266 0.40236 0.41683 0.43059 0.44701 0.45350 0.46413 0.47479 0.48975 0.50174 0.51912 0.52351 0.52825 0.54293 0.55489 0.57031 0.57707 0.59005 0.60007 0.61878 0.62037 0.64583 0.65813 0.65986 0.67854 0.70919 0.71708 0.73070 0.74201 0.75390 0.76536 0.77727 0.80601 0.81919 0.84231 0.84618 0.85836 0.86662 0.87733 0.89542 0.91656 0.93923 0.95233 1.00205 1.01134 1.01297 1.02424 1.04009 1.05549 1.07460 1.10357 1.17691 1.22413 1.25545 1.30701 1.33449 1.35834 1.40890 1.42086 1.53213 1.55565 1.67433 1.72930 5.03012 5.05689 5.10772 7.34890 22.21930 22.31705 22.48585 22.52409 22.52555 22.57771 22.66259 22.72539 31.32417 31.40529 31.45892 41.40638 41.42763 41.43320 41.53075 41.53828 191.58820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N N N C C C C C C C C H H H H H H H H H 1.011466 -0.470795 -0.535787 -0.305688 -0.195983 -0.192865 -0.673931 -0.385320 0.026620 -0.074213 -0.220536 -0.131713 0.397936 -0.333740 -0.352351 0.422004 -0.596096 0.300369 0.316731 0.344834 0.298849 0.299324 0.304740 0.231593 0.280054 0.234496 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 O O N N N C C C C C C C C 1.011466 -0.470795 -0.535787 -0.305688 -0.195983 -0.192865 -0.329097 -0.080580 0.026620 -0.074213 0.079833 0.185019 0.397936 -0.034892 -0.053027 0.422004 0.150048 0.00000 -2.06383136e+00 7.61742132e-01 -1.49331609e+00 2.10340471e+02 8.39407312e+00 1.39916784e+02 -3.24038537e+00 2.16242386e+01 1.21624121e+02 -9.3312 -6.3083 -0.0004 0.0002 0.0021 2.2261 19.8066 37.0200 60.3038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7144 37.0194 60.2871 67.3755 82.3906 95.8265 106.7072 119.4269 145.5950 155.7989 203.0702 214.8350 240.8319 259.7545 277.0401 315.5715 341.4109 358.6320 386.5765 409.2797 416.1748 482.2295 502.6506 506.1791 528.9380 611.0157 658.2401 669.7637 675.2625 698.3307 716.9549 736.0028 781.9489 815.7062 834.8302 869.4466 922.3681 963.8375 978.0485 990.1511 998.3441 1042.2222 1084.4737 1085.7709 1106.2667 1122.5153 1136.0132 1172.8133 1186.2445 1217.3586 1283.8635 1328.2484 1371.2572 1390.6277 1423.5412 1425.6446 1450.1469 1458.5623 1485.7710 1514.3469 1578.3572 1606.1429 1625.0706 2984.9771 3066.9611 3118.5496 3162.6157 3182.5154 3190.0623 3197.6475 3494.0052 3565.2870 5.5615 6.1008 4.4801 5.9319 3.1832 2.9310 1.7950 8.9684 5.7188 4.5202 13.1776 9.9036 8.3622 6.8472 6.6252 3.4075 1.4425 7.6414 9.7602 2.9907 6.6617 8.3961 4.5200 6.6550 1.2186 7.0998 4.5799 4.9883 7.6731 9.6439 5.5664 4.2752 9.6808 13.7980 1.3211 1.4928 4.0326 11.9603 1.4032 5.8373 1.3619 2.2237 3.5168 3.7349 1.2922 1.2805 1.5593 1.2397 1.8342 8.4116 1.2478 1.8618 6.3541 5.9459 1.1719 6.6606 2.1218 1.2995 1.0445 1.4169 6.1759 8.4698 6.9211 1.0349 1.1031 1.0984 1.0909 1.0895 1.0954 1.0977 1.0789 1.0777 0.0013 0.0049 0.0096 0.0159 0.0127 0.0159 0.0120 0.0754 0.0714 0.0646 0.3202 0.2693 0.2858 0.2722 0.2996 0.1999 0.0991 0.5791 0.8594 0.2952 0.6798 1.1504 0.6729 1.0046 0.2009 1.5617 1.1692 1.3184 2.0614 2.7709 1.6858 1.3645 3.4875 5.4092 0.5425 0.6649 2.0214 6.5463 0.7909 3.3718 0.7998 1.4231 2.4369 2.5942 0.9317 0.9506 1.1856 1.0047 1.5207 7.3446 1.2118 1.9352 7.0395 6.7747 1.3993 7.9760 2.6289 1.6289 1.3585 1.9145 9.0648 12.8733 10.7688 5.4331 6.1134 6.2938 6.4285 6.5016 6.5680 6.6127 7.7606 8.0712 0.1468 2.4188 5.2804 4.1758 2.0411 3.8090 1.4904 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