Gaussian 09 GINC-KIMIK2024 CBGUSER 000224665 EM64L-G09RevD.01 2-Dec-2017 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 244.18299999999988 0 1 AuxInfo=1/0/N:14,12,11,10,15,9,8,13,16,17,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:27SO1OO1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10;s2s6;s11s12;s1s13;s3s4s9;s1s5s7;s6;s10;s11;s12;s14;s15;s15;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3277.inp" -scrdir="/scratch/" chk=000224665.chk nprocshared=4 mem=7GB #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 000224665 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 13 16 25 16 17 8 13 18 17 26 27 9 10 11 16 12 19 14 20 14 21 15 22 23 24 1.8013 1.8213 1.213 1.3769 0.9966 1.2216 1.2073 1.4172 1.4169 1.0438 1.3747 1.0094 1.0141 1.423 1.4146 1.4141 1.4616 1.3862 1.0979 1.3853 1.0956 1.4073 1.0925 1.5092 1.0879 1.1146 1.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 8 8 13 17 17 26 6 6 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 6 11 11 12 1 1 1 13 13 23 3 3 4 1 1 5 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 25 13 18 18 26 27 27 9 10 10 11 16 16 12 19 19 14 20 20 14 21 21 6 15 15 12 22 22 13 23 24 23 24 24 4 9 9 5 7 7 99.6623 111.8524 125.8407 115.9828 118.0266 122.368 118.786 115.3372 119.3093 121.534 119.148 119.088 121.8952 119.0084 120.35 119.7094 119.94 121.0835 118.4985 120.4177 120.8102 119.6727 119.517 123.065 122.5096 114.4127 119.5066 120.5546 119.9386 109.3842 109.0303 111.2822 109.8102 111.8145 105.4218 117.8396 112.7542 129.4044 120.8349 112.5216 126.5655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 25 25 13 13 18 18 8 8 18 18 26 26 27 27 6 6 10 10 6 6 9 9 8 8 16 16 8 8 11 11 8 8 19 19 9 9 20 20 10 10 21 21 2 2 2 6 6 6 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 17 17 16 16 8 8 8 8 13 13 13 13 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 23 24 5 7 4 9 9 10 9 10 2 15 2 15 1 5 1 5 11 16 11 16 12 19 12 19 14 20 14 20 3 4 3 4 14 21 14 21 12 22 12 22 11 22 11 22 1 23 24 1 23 24 -104.5755 135.3319 19.4677 -10.8804 172.1269 0.7796 -179.6583 168.3604 -12.7222 -7.0786 171.8387 2.8219 -178.4466 178.1771 -3.0914 -14.5486 168.6666 -172.4227 10.7925 177.5659 -3.4956 -1.3775 177.561 -177.9574 2.327 0.9616 -178.754 0.8377 -179.3595 -178.1318 1.671 178.6745 -1.8267 -2.3862 177.1126 0.0233 179.9079 179.7382 -0.3772 0.1437 179.9865 -179.6554 0.1874 -0.585 179.5712 179.5302 -0.3136 -119.9233 -0.3097 116.3465 61.3373 -179.0491 -62.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7147 LenP2D= 23319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.90D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00553 0.01025 0.01251 0.01472 0.01593 0.01644 0.01729 0.01803 0.01953 0.02015 0.02026 0.02053 0.02097 0.02129 0.02165 0.02198 0.02674 0.03402 0.05404 0.05877 0.06153 0.06652 0.09019 0.10611 0.14862 0.15111 0.15700 0.15960 0.16006 0.16007 0.16021 0.16089 0.16650 0.18976 0.20721 0.21988 0.22167 0.23009 0.23797 0.24666 0.24773 0.25130 0.25842 0.26519 0.28921 0.30309 0.31544 0.32256 0.33243 0.34098 0.34417 0.34521 0.34706 0.35056 0.37157 0.38367 0.40611 0.41636 0.42454 0.43421 0.44839 0.45412 0.45564 0.46627 0.47370 0.48043 0.48610 0.50147 0.56364 0.64409 0.74815 0.90349 1.12146 1.34499 RFO step: Lambda=-4.73948848D-07. 1 2 3 0.00152059 0.00000258 0.00000000 0.00000132 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 3.55997 3.60687 2.39405 2.63951 1.87869 2.40252 2.36494 2.66585 2.63331 1.96124 2.59189 1.93324 1.92922 2.72993 2.69195 2.69219 2.78312 2.65741 2.06172 2.65063 2.06513 2.67835 2.07054 2.90583 2.06771 2.08017 2.09015 1.68985 1.90068 2.23648 2.01243 2.03417 2.09345 2.06359 2.08722 2.08690 2.12479 2.07147 2.08433 2.12470 2.07410 2.10106 2.06734 2.11479 2.11522 2.06136 2.10660 2.11569 2.07462 2.09287 2.18598 2.06664 2.03040 2.07855 2.09975 2.10488 2.03793 1.87818 1.86043 1.89208 1.90315 1.88719 2.08806 1.98538 2.20973 2.13908 1.92839 2.21534 -1.60612 2.54627 0.52518 -0.67075 2.49822 -0.01592 3.13013 -3.12459 0.02375 0.03285 -3.10200 -0.00596 3.11555 3.11962 -0.04206 -0.39575 2.77471 3.04303 -0.06969 -3.12567 0.02757 0.00939 -3.12056 3.12993 -0.01136 -0.00498 3.13691 -0.00706 3.13847 3.12323 -0.01442 -3.11729 0.02913 0.03588 -3.10088 -0.00198 3.14130 3.13931 -0.00060 0.00013 -3.13979 3.13767 -0.00225 0.00448 -3.13879 -3.13881 0.00111 -2.97608 -0.85256 1.19824 0.18416 2.30769 -1.92470 -0.00008 0.00014 0.00000 0.00013 0.00002 -0.00011 -0.00028 0.00004 0.00006 -0.00007 -0.00008 -0.00005 0.00002 -0.00006 -0.00002 -0.00007 0.00011 0.00003 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00014 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00002 0.00004 -0.00002 -0.00005 0.00003 0.00001 0.00008 -0.00005 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00003 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00005 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00009 -0.00001 -0.00008 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00020 -0.00001 -0.00004 0.00000 0.00001 -0.00006 -0.00006 0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00007 0.00009 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00017 -0.00001 0.00000 -0.00002 0.00013 0.00004 0.00008 0.00012 -0.00020 0.00008 -0.00001 0.00014 0.00005 -0.00007 0.00002 -0.00008 0.00011 -0.00004 0.00004 0.00003 -0.00007 0.00006 -0.00005 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00009 0.00012 -0.00002 0.00002 0.00000 0.00011 -0.00003 0.00012 0.00003 -0.00025 0.00002 -0.00009 0.00004 0.00005 0.00002 0.00005 -0.00006 0.00121 0.00113 0.00105 -0.00142 -0.00140 -0.00012 -0.00033 0.00041 0.00037 0.00001 -0.00002 -0.00028 0.00037 0.00013 0.00078 0.00109 0.00111 0.00035 0.00037 -0.00002 0.00000 0.00001 0.00004 0.00002 -0.00007 -0.00002 -0.00011 -0.00001 -0.00001 -0.00003 -0.00003 0.00015 -0.00008 0.00017 -0.00006 0.00002 -0.00007 0.00011 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00163 -0.00157 -0.00167 -0.00224 -0.00218 -0.00227 -0.00065 0.00078 -0.00007 0.00044 0.00005 -0.00021 -0.00028 0.00003 0.00014 -0.00012 -0.00016 -0.00027 -0.00003 -0.00014 -0.00005 -0.00008 0.00031 0.00004 0.00003 0.00006 0.00000 -0.00006 0.00000 0.00063 0.00001 -0.00003 -0.00001 0.00069 -0.00034 0.00020 -0.00007 -0.00014 -0.00054 0.00013 -0.00007 0.00021 -0.00015 -0.00006 0.00004 -0.00006 0.00003 0.00008 0.00004 -0.00012 0.00005 -0.00010 0.00006 -0.00004 -0.00001 0.00005 0.00032 -0.00004 -0.00029 -0.00006 0.00000 0.00006 -0.00025 0.00044 0.00019 -0.00035 -0.00019 0.00020 -0.00007 -0.00008 0.00015 0.00033 -0.00017 -0.00015 -0.00267 -0.00238 -0.00293 0.00089 0.00065 0.00092 0.00100 -0.00325 -0.00334 -0.00199 -0.00208 0.00136 0.00055 0.00010 -0.00072 -0.00060 -0.00087 0.00119 0.00093 -0.00055 -0.00090 -0.00046 -0.00082 0.00043 0.00047 0.00035 0.00038 0.00023 -0.00002 0.00057 0.00032 0.00163 0.00171 0.00128 0.00136 0.00001 -0.00006 -0.00003 -0.00009 0.00012 0.00007 0.00038 0.00033 -0.00024 -0.00020 -0.00018 -0.00013 0.00353 0.00365 0.00360 0.00428 0.00440 0.00435 -0.00059 0.00099 -0.00008 0.00040 0.00005 -0.00020 -0.00035 -0.00003 0.00020 -0.00017 -0.00019 -0.00030 -0.00005 -0.00016 -0.00005 -0.00001 0.00040 0.00000 0.00004 0.00005 -0.00002 -0.00005 0.00000 0.00080 0.00000 -0.00003 -0.00003 0.00082 -0.00030 0.00028 0.00005 -0.00034 -0.00046 0.00011 0.00006 0.00026 -0.00022 -0.00004 -0.00004 0.00005 -0.00001 0.00013 0.00007 -0.00019 0.00010 -0.00016 0.00005 -0.00007 -0.00001 0.00008 0.00030 -0.00013 -0.00017 -0.00008 0.00002 0.00006 -0.00015 0.00041 0.00031 -0.00032 -0.00043 0.00023 -0.00016 -0.00004 0.00020 0.00034 -0.00012 -0.00022 -0.00145 -0.00126 -0.00187 -0.00053 -0.00075 0.00080 0.00067 -0.00284 -0.00296 -0.00198 -0.00210 0.00109 0.00092 0.00022 0.00006 0.00048 0.00024 0.00154 0.00130 -0.00057 -0.00090 -0.00045 -0.00078 0.00046 0.00040 0.00033 0.00027 0.00022 -0.00003 0.00054 0.00029 0.00178 0.00164 0.00145 0.00131 0.00002 -0.00013 0.00008 -0.00008 0.00013 0.00007 0.00039 0.00033 -0.00026 -0.00020 -0.00010 -0.00004 0.00190 0.00208 0.00193 0.00205 0.00223 0.00208 3.55938 3.60786 2.39397 2.63991 1.87874 2.40232 2.36460 2.66582 2.63351 1.96107 2.59170 1.93295 1.92917 2.72977 2.69190 2.69217 2.78352 2.65741 2.06175 2.65068 2.06511 2.67830 2.07054 2.90664 2.06771 2.08015 2.09012 1.69067 1.90039 2.23675 2.01248 2.03384 2.09298 2.06371 2.08729 2.08716 2.12457 2.07143 2.08429 2.12475 2.07409 2.10119 2.06740 2.11459 2.11532 2.06120 2.10665 2.11563 2.07460 2.09295 2.18628 2.06651 2.03023 2.07847 2.09977 2.10494 2.03779 1.87859 1.86074 1.89176 1.90272 1.88742 2.08790 1.98534 2.20993 2.13943 1.92827 2.21513 -1.60758 2.54501 0.52330 -0.67128 2.49748 -0.01513 3.13079 -3.12742 0.02078 0.03087 -3.10411 -0.00487 3.11647 3.11985 -0.04200 -0.39527 2.77495 3.04457 -0.06839 -3.12624 0.02667 0.00894 -3.12134 3.13038 -0.01096 -0.00465 3.13718 -0.00684 3.13844 3.12377 -0.01413 -3.11551 0.03077 0.03733 -3.09958 -0.00195 3.14116 3.13939 -0.00068 0.00025 -3.13972 3.13806 -0.00191 0.00423 -3.13899 -3.13891 0.00106 -2.97419 -0.85048 1.20017 0.18621 2.30991 -1.92262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000047 0.006773 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.893739e-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 R27 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 13 16 25 16 17 8 13 18 17 26 27 9 10 11 16 12 19 14 20 14 21 15 22 23 24 1.8839 1.9087 1.2669 1.3968 0.9942 1.2714 1.2515 1.4107 1.3935 1.0378 1.3716 1.023 1.0209 1.4446 1.4245 1.4246 1.4728 1.4062 1.091 1.4027 1.0928 1.4173 1.0957 1.5377 1.0942 1.1008 1.1061 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 16 8 8 13 17 17 26 6 6 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 6 11 11 12 1 1 1 13 13 23 3 3 4 1 1 5 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 25 13 18 18 26 27 27 9 10 10 11 16 16 12 19 19 14 20 20 14 21 21 6 15 15 12 22 22 13 23 24 23 24 24 4 9 9 5 7 7 96.8212 108.9012 128.1407 115.3039 116.5496 119.9456 118.2352 119.5891 119.5706 121.7415 118.6868 119.4233 121.7362 118.8373 120.382 118.4496 121.1684 121.193 118.1073 120.6993 121.2203 118.8668 119.9128 125.2473 118.4099 116.3332 119.0924 120.3069 120.6006 116.765 107.612 106.5947 108.4082 109.0427 108.128 119.6371 113.7541 126.6083 122.5605 110.4885 126.9297 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 17 17 15 15 25 25 13 13 18 18 8 8 18 18 26 26 27 27 6 6 10 10 6 6 9 9 8 8 16 16 8 8 11 11 8 8 19 19 9 9 20 20 10 10 21 21 2 2 2 6 6 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 15 15 15 17 17 16 16 8 8 8 8 13 13 13 13 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 13 23 24 5 7 4 9 9 10 9 10 2 15 2 15 1 5 1 5 11 16 11 16 12 19 12 19 14 20 14 20 3 4 3 4 14 21 14 21 12 22 12 22 11 22 11 22 1 23 24 1 23 -92.0242 145.8905 30.0903 -38.4313 143.1377 -0.9124 179.343 -179.0256 1.3606 1.8822 -177.7316 -0.3414 178.5077 178.7411 -2.4098 -22.675 158.9793 174.3526 -3.9931 -179.0876 1.5794 0.538 -178.795 179.3317 -0.6511 -0.2854 179.7318 -0.4048 179.8213 178.9476 -0.8263 -178.6073 1.6692 2.0559 -177.6675 -0.1133 179.9831 179.8691 -0.0346 0.0072 -179.897 179.7754 -0.1288 0.2568 -179.8393 -179.8405 0.0634 -170.5171 -48.848 68.654 10.5515 132.2207 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18299999999988 AuxInfo=1/0/N:14,12,11,10,15,9,8,13,16,17,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:27SO1OO1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10;s2s6;s11s12;s1s13;s3s4s9;s1s5s7;s6;s10;s11;s12;s14;s15;s15;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644069 0.000000 6.112871 6.430704 0.000000 3.997609 5.029109 2.226955 0.000000 2.651129 4.920283 5.593256 3.443341 0.000000 3.114328 2.313888 4.253704 2.757865 3.546256 0.000000 2.669223 5.936729 5.505097 3.465429 2.307528 4.465629 0.000000 4.400065 2.911985 3.698667 3.000847 4.798372 1.417240 5.534567 0.000000 5.122397 4.312112 2.364091 2.428101 5.168868 2.451159 5.610568 1.423048 0.000000 5.327303 2.787900 4.806879 4.405483 5.985356 2.471158 6.821072 1.414575 2.446841 0.000000 6.480273 5.262240 2.680647 3.646313 6.560420 3.737670 6.946915 2.445711 1.414137 2.799685 0.000000 6.617939 4.105977 4.944895 5.147629 7.193124 3.733170 7.923128 2.429888 2.808599 1.386244 2.412471 0.000000 2.706814 1.212951 5.652011 4.007713 3.742391 1.416873 4.796192 2.523422 3.783522 2.998601 4.963373 4.382348 0.000000 7.125459 5.190436 4.064898 4.849841 7.448859 4.238495 7.987488 2.821827 2.437593 2.429093 1.385348 1.407272 5.210479 0.000000 1.801316 2.390906 6.366541 4.370838 2.851890 2.460212 4.031941 3.821583 4.885434 4.487654 6.194158 5.867727 1.509162 6.610184 0.000000 4.863468 5.105246 1.376895 1.221650 4.515730 2.890082 4.655963 2.521771 1.461613 3.801169 2.478055 4.269325 4.282391 3.758756 5.005043 0.000000 1.821261 4.816670 5.487981 3.271403 1.207266 3.496051 1.374693 4.743389 5.094107 5.951425 6.498328 7.160059 3.652093 7.404189 2.768212 4.400402 0.000000 2.829505 3.217933 3.815671 1.955197 2.727174 1.043839 3.599620 2.096282 2.592329 3.377700 3.996457 4.521281 2.118261 4.777278 2.572001 2.461021 2.701588 0.000000 5.234886 2.066710 5.803084 5.114702 6.116988 2.712233 7.088653 2.178504 3.443249 1.097920 3.897540 2.155534 2.681501 3.422705 4.166099 4.694461 6.095061 3.738120 0.000000 7.174268 6.301817 2.274119 3.884258 7.070743 4.610665 7.283561 3.431963 2.163031 3.895270 1.095628 3.411837 5.912952 2.157902 7.047995 2.664621 7.001643 4.684953 4.993138 0.000000 7.410705 4.525693 6.003105 6.227482 8.111110 4.616109 8.901379 3.418785 3.901091 2.148195 3.399341 1.092515 5.040385 2.165403 6.545979 5.361624 8.087828 5.483462 2.475060 4.311437 0.000000 8.195362 6.185710 4.686024 5.782546 8.502104 5.326288 8.996024 3.909688 3.425580 3.409997 2.152932 2.166138 6.276156 1.087923 7.690605 4.630061 8.460899 5.848101 4.313144 2.493134 2.488505 0.000000 2.407592 2.538942 7.444421 5.473988 3.718157 3.403417 4.838008 4.666329 5.845417 5.090565 7.093148 6.471213 2.158739 7.365128 1.114630 6.075513 3.623244 3.660841 4.550802 8.002030 7.013816 8.424918 0.000000 2.442319 3.116948 6.415779 4.392967 2.272150 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4.214748 0.000000 2.712353 5.738135 5.048229 3.035263 2.347347 4.094393 0.000000 4.399169 2.996798 3.754727 2.998213 5.390370 1.410707 5.055623 0.000000 4.999286 4.426505 2.403592 2.453279 5.984980 2.467473 5.096386 1.444615 0.000000 5.498524 2.876798 4.868359 4.415072 6.335958 2.476644 6.341472 1.424516 2.468159 0.000000 6.420183 5.391618 2.723086 3.695844 7.306719 3.762874 6.403390 2.477619 1.424644 2.828317 0.000000 6.795570 4.219326 5.005252 5.180363 7.576228 3.755508 7.404307 2.456227 2.829710 1.406239 2.430940 0.000000 2.919329 1.266875 5.688626 3.953196 3.963980 1.393489 4.550114 2.521913 3.799885 3.023070 4.995467 4.427462 0.000000 7.202481 5.322603 4.124486 4.905602 8.015557 4.271899 7.445357 2.861398 2.463121 2.460177 1.402655 1.417323 5.258935 0.000000 1.883856 2.413129 6.414561 4.318733 3.064914 2.491457 3.977478 3.856326 4.929962 4.546331 6.253856 5.945015 1.537701 6.689321 0.000000 4.556808 5.221825 1.396768 1.271358 5.595437 2.915792 4.187660 2.548371 1.472765 3.832546 2.494521 4.301789 4.297182 3.793090 5.038714 0.000000 1.908674 4.792213 5.780188 3.577885 1.251474 3.631750 1.371570 4.827150 5.254152 5.961849 6.629598 7.179646 3.676605 7.481228 2.836560 4.672758 0.000000 2.430814 3.248584 3.838781 1.888364 3.814603 1.037844 3.238790 2.078167 2.587102 3.376222 4.004148 4.533498 2.076481 4.797707 2.579440 2.461526 2.983459 0.000000 5.494164 2.122013 5.850001 5.095179 6.262623 2.697182 6.640114 2.168022 3.451813 1.091013 3.919309 2.180804 2.696594 3.453042 4.214936 4.710673 6.040298 3.719485 0.000000 7.036366 6.427245 2.304055 3.940849 7.907595 4.629954 6.732552 3.457798 2.165831 3.920979 1.092818 3.430069 5.935667 2.174127 7.094988 2.669895 7.157429 4.686556 5.011921 0.000000 7.656053 4.620039 6.069459 6.259556 8.364423 4.633452 8.380731 3.441196 3.925370 2.160032 3.425236 1.095683 5.083529 2.181322 6.621159 5.397437 8.064932 5.493833 2.500001 4.340517 0.000000 8.285592 6.327134 4.742666 5.847028 9.058295 5.366071 8.439312 3.955571 3.454048 3.450474 2.171096 2.187447 6.333765 1.094184 7.777636 4.664933 8.532957 5.874247 4.357786 2.512740 2.520728 0.000000 2.452655 2.644096 7.237451 5.174844 3.920668 3.266641 4.896064 4.554639 5.695588 5.077939 6.973883 6.471821 2.155292 7.314085 1.100781 5.870509 3.735814 3.432637 4.602138 7.846217 7.053809 8.386343 0.000000 2.441816 2.782678 6.980506 4.878309 2.429579 3.145118 3.968689 4.438996 5.515604 5.044908 6.813622 6.427787 2.167426 7.211108 1.106061 5.620057 2.669565 3.249996 4.644043 7.656296 7.052927 8.286756 1.786823 0.000000 5.754771 7.146188 0.994160 2.353317 6.694424 4.801869 4.757896 4.494646 3.253140 5.712759 3.713869 5.956269 6.146809 5.116168 6.662810 1.959327 5.672861 4.153279 6.643007 3.264966 7.031195 5.730257 7.491551 7.208254 0.000000 2.749870 5.773404 4.214610 2.217382 3.221960 3.832053 1.023028 4.666856 4.509435 6.040088 5.798491 7.025027 4.534291 6.936871 4.157425 3.431189 2.080537 2.855634 6.463163 6.045958 8.052546 7.909452 5.042028 4.400247 3.865517 0.000000 3.683736 6.459740 5.414464 3.676713 2.609270 4.861335 1.020898 5.704308 5.648261 6.952333 6.861852 7.940500 5.332426 7.915199 4.806176 4.712699 2.061143 4.068693 7.279716 7.113848 8.907983 8.862146 5.758287 4.628451 5.066330 1.766416 0.000000 0.6241741 0.2960418 0.2199047 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7134 LenP2D= 23226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1194.10535377377 -1193.77462741715 0.330726356619 -1194.37339539466 -0.598767977514 -1194.44696338857 -0.073567993906 -1194.50749799502 -0.060534606454 -1194.51411566069 -0.006617665671 -1194.51564057356 -0.001524912869 -1194.51573052432 -0.000089950760 -1194.51574729695 -0.000016772628 -1194.51577468322 -0.000027386269 -1194.51577362998 0.000001053235 -1194.51577509181 -0.000001461823 -1194.51577508854 0.000000003263 -1194.51577511540 -0.000000026856 -1194.51577511762 -0.000000002221 -1194.51577511771 -0.000000000092 -1194.51577511774 -0.000000000030 -1194.51577511774 0.000000000008 -1194.51577512 18 1.190797157224e+03 -5.444687722738e+03 1.742169712967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81682638e-01 -1.44339815e+00 -8.58378980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018370635 0.007431254 -0.036006860 -0.023744305 0.070739740 -0.000489820 -0.021509330 -0.019462782 -0.007294414 0.069728692 0.004156269 0.009737021 -0.010292466 -0.021569550 0.072509669 0.005831849 -0.002711176 0.001643981 -0.002483828 -0.004923641 -0.000275745 0.017589954 0.001762276 0.003705946 -0.003632390 -0.000399726 0.000084965 0.009767380 0.015787633 0.005374214 -0.002201319 -0.014101364 -0.003368296 -0.011820872 0.003027407 -0.001402461 0.006473157 -0.062789851 0.006898523 -0.011427504 0.005061482 -0.000477646 0.005747854 0.015338146 0.028662009 -0.043567215 -0.001682474 -0.004641441 0.013003666 0.000259827 -0.054404812 -0.005937304 0.007843868 -0.003243116 -0.001264754 -0.006406520 -0.001621594 0.001737208 0.001636404 0.000532188 -0.000475401 0.002123943 0.000584558 -0.004433434 -0.000985328 -0.000937818 -0.006835499 -0.006266951 -0.004777272 -0.001661697 -0.002783567 -0.010579273 0.001085625 0.006274024 0.001567096 0.000380602 0.006819361 -0.008210880 0.001570696 -0.004178702 0.006431279 0.072509669 0.019586202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.53997668379 -1194.54000038628 -0.000023702486 -1194.53999747656 0.000002909720 -1194.54000075768 -0.000003281127 -1194.54000083120 -0.000000073519 -1194.54000084575 -0.000000014546 -1194.54000084818 -0.000000002431 -1194.54000084826 -0.000000000076 -1194.54000084825 0.000000000008 -1194.54000084828 -0.000000000031 -1194.54000085 10 1.189835048423e+03 -5.410167517679e+03 1.725252790077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099425 -18.834163 -18.793299 -18.767734 -18.754016 -14.049717 -14.040970 -10.065665 -10.037547 -10.022627 -9.984858 -9.949711 -9.942123 -9.931987 -9.930993 -9.923576 -9.917922 -7.700757 -5.723543 -5.719184 -5.710349 -1.042495 -0.978006 -0.967238 -0.958659 -0.878068 -0.852785 -0.797425 -0.738607 -0.722707 -0.694859 -0.641761 -0.623724 -0.593734 -0.567729 -0.552937 -0.529145 -0.509420 -0.501814 -0.482557 -0.451328 -0.441242 -0.436969 -0.425413 -0.423391 -0.410693 -0.405907 -0.397662 -0.390817 -0.375577 -0.371135 -0.363322 -0.353474 -0.344271 -0.334882 -0.329500 -0.314703 -0.301826 -0.284450 -0.266324 -0.254426 -0.251829 -0.240322 -0.229102 -0.217615 -0.209034 -0.112117 -0.066782 -0.044287 -0.020476 -0.013933 -0.008706 0.007238 0.017126 0.064661 0.082185 0.096977 0.101212 0.114054 0.120331 0.121747 0.135533 0.142095 0.152091 0.165721 0.174760 0.184844 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41.537209 191.741426 121.095883 29.116034 29.116792 29.117382 29.117217 22.043695 22.046093 15.956884 15.959417 15.958361 15.956480 15.953567 15.955183 15.954372 15.955536 15.955417 15.953805 18.392311 17.453273 17.460159 17.471748 2.494518 2.569511 2.466914 2.824464 2.109463 2.122168 1.587582 1.780947 1.659789 1.796740 1.901249 1.785506 1.539417 1.706165 1.844626 1.632930 1.493597 1.477522 1.567865 2.107355 1.501075 1.381941 1.513885 1.530115 1.657578 1.842082 1.599108 1.623547 1.563992 1.951176 2.014660 1.799179 1.627352 1.475767 1.450255 1.784783 2.346611 1.706160 2.442275 1.626754 1.678843 2.183743 2.252655 1.665239 2.240813 1.893187 1.698416 2.191923 2.014942 1.886559 2.322731 2.273570 1.595208 1.593586 1.651064 1.882002 1.671935 1.541460 1.657923 1.609720 1.868351 1.494144 1.709061 1.505571 1.633083 1.826143 1.520909 1.749406 1.316616 1.584791 1.201190 1.445093 1.658517 1.471909 1.686631 1.421999 1.445225 1.648727 1.490111 1.602804 1.913766 1.899805 1.767662 1.664629 1.736121 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27 S O O O O N N C C C C C C C C C C H H H H H H H H H H 0.192977 -0.206625 -0.442310 -0.274752 -0.177267 -0.470142 -0.573097 0.359616 0.019595 -0.330592 -0.294298 -0.226193 0.270453 -0.246146 -0.858052 0.153592 -0.028876 0.383793 0.311442 0.279552 0.236403 0.238147 0.306324 0.321247 0.385193 0.331208 0.338808 0.00000 -14.04972 -14.04097 -10.06566 -10.03755 -10.02263 -9.98486 -9.94971 -9.94212 -9.93199 -9.93099 -9.92358 -9.91792 -7.70076 -5.72354 -5.71918 -5.71035 -1.04250 -0.97801 -0.96724 -0.95866 -0.87807 -0.85278 -0.79743 -0.73861 -0.72271 -0.69486 -0.64176 -0.62372 -0.59373 -0.56773 -0.55294 -0.52914 -0.50942 -0.50181 -0.48256 -0.45133 -0.44124 -0.43697 -0.42541 -0.42339 -0.41069 -0.40591 -0.39766 -0.39082 -0.37558 -0.37114 -0.36332 -0.35347 -0.34427 -0.33488 -0.32950 -0.31470 -0.30183 -0.28445 -0.26632 -0.25443 -0.25183 -0.24032 -0.22910 -0.21762 -0.20903 -0.11212 -0.06678 -0.04429 -0.02048 -0.01393 -0.00871 0.00724 0.01713 0.06466 0.08219 0.09698 0.10121 0.11405 0.12033 0.12175 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09942 -18.83416 -18.79330 -18.76773 -18.75402 -14.04972 -14.04097 -10.06566 -10.03755 -10.02263 -9.98486 -9.94971 -9.94212 -9.93199 -9.93099 -9.92358 -9.91792 -7.70076 -5.72354 -5.71918 -5.71035 -1.04250 -0.97801 -0.96724 -0.95866 -0.87807 -0.85278 -0.79743 -0.73861 -0.72271 -0.69486 -0.64176 -0.62372 -0.59373 -0.56773 -0.55294 -0.52914 -0.50942 -0.50181 -0.48256 -0.45133 -0.44124 -0.43697 -0.42541 -0.42339 -0.41069 -0.40591 -0.39766 -0.39082 -0.37558 -0.37114 -0.36332 -0.35347 -0.34427 -0.33488 -0.32950 -0.31470 -0.30183 -0.28445 -0.26632 -0.25443 -0.25183 -0.24032 -0.22910 -0.21762 -0.20903 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S 0.74108 1.22728 0.97870 1.00684 1.07872 0.87516 1.80796 1.79118 1.79552 0.20966 0.21188 0.21170 0.81701 0.60752 0.65658 0.90231 0.39720 0.57412 1.13253 0.85918 0.97433 0.86435 1.27919 1.06809 1.02804 0.40953 0.28319 0.34867 1.13235 0.85939 0.95275 0.89190 1.19207 1.04680 1.21085 0.41557 0.27729 0.44970 1.13246 0.85924 0.96234 0.87969 1.03843 1.24793 1.10824 0.20510 0.46789 0.42882 1.13255 0.85915 0.97931 0.84630 1.06471 1.25185 1.05410 0.36418 0.41329 0.22981 1.15913 0.83108 0.82392 0.75248 0.97474 1.04576 1.10386 0.13663 0.22799 0.40028 1.15914 0.83131 0.82935 0.70890 1.12474 0.95818 1.05615 0.43540 0.15525 0.30685 1.17441 0.81393 0.76563 0.35390 0.82969 0.91055 0.81680 -0.07771 -0.06106 0.12254 1.17425 0.81395 0.74493 0.46825 0.91547 0.87004 0.85152 -0.07308 -0.00338 0.19580 1.17434 0.81406 0.75340 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0.042242 -0.333384 -0.290862 -0.214825 0.256802 -0.243348 -0.779585 0.165301 -0.011087 0.380552 0.318771 0.278040 0.236918 0.238277 0.292560 0.326987 0.387308 0.374016 0.336765 0.00000 -1.31662293e+00 -1.73957192e+00 -9.37183032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3465 -4.4216 -2.3821 6.0352 -107.3968 -94.8820 -111.2192 -5.9466 -5.9356 2.2278 -2.8975 9.6173 -6.7198 -5.9466 -5.9356 2.2278 -220.2759 -112.6999 15.7118 -12.5508 -2.1101 1.5312 -53.1034 -23.7258 -15.8240 -11.6468 -4300.6403 -1465.7909 -567.4944 -20.4111 -212.8400 -59.4563 -205.8654 -127.2349 -198.6296 -840.3697 -904.9373 -317.4266 -47.6760 -33.9796 14.3959 0 -1194.5400008 3.025E-9 7.875E-5 -2.1542068,7.1502401,-4.9960334,-4.4211501,-4.4129745,1.6563213 C01 [X(C10H10N2O4S1)] -1.3166229 -1.7395719 -0.937183 @ -0.000040403 0.000112389 -0.000036390 0.000045778 0.000018700 -0.000006222 -0.000097603 -0.000085272 -0.000046312 -0.000115463 -0.000004591 -0.000010539 -0.000061577 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AuxInfo=1/0/N:14,12,11,10,15,9,8,13,16,17,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:27SO1OO1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10;s2s6;s11s12;s1s13;s3s4s9;s1s5s7;s6;s10;s11;s12;s14;s15;s15;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224665 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18299999999988 0 1 AuxInfo=1/0/N:14,12,11,10,15,9,8,13,16,17,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:27SO1OO1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10;s2s6;s11s12;s1s13;s3s4s9;s1s5s7;s6;s10;s11;s12;s14;s15;s15;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17325.inp" -scrdir="/scratch/" chk=000224665-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224665 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000317 0.000088 0.092885 0.032031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.849970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.5397034577 198 460 198 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18299999999988 AuxInfo=1/0/N:14,12,11,10,15,9,8,13,16,17,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:27SO1OO1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10;s2s6;s11s12;s1s13;s3s4s9;s1s5s7;s6;s10;s11;s12;s14;s15;s15;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086707 0.000000 5.777339 6.575447 0.000000 3.490852 5.075698 2.307290 0.000000 2.789323 4.861871 6.730897 4.622542 0.000000 3.046943 2.363133 4.301664 2.729149 4.214748 0.000000 2.712353 5.738135 5.048230 3.035263 2.347347 4.094393 0.000000 4.399170 2.996797 3.754727 2.998213 5.390370 1.410707 5.055623 0.000000 4.999286 4.426504 2.403592 2.453279 5.984980 2.467472 5.096387 1.444615 0.000000 5.498524 2.876797 4.868359 4.415072 6.335958 2.476644 6.341472 1.424516 2.468158 0.000000 6.420183 5.391617 2.723086 3.695843 7.306719 3.762873 6.403390 2.477619 1.424643 2.828317 0.000000 6.795570 4.219325 5.005252 5.180363 7.576228 3.755508 7.404307 2.456227 2.829710 1.406239 2.430940 0.000000 2.919329 1.266874 5.688626 3.953196 3.963980 1.393489 4.550114 2.521913 3.799885 3.023070 4.995466 4.427462 0.000000 7.202481 5.322602 4.124485 4.905601 8.015557 4.271899 7.445357 2.861398 2.463120 2.460178 1.402655 1.417323 5.258936 0.000000 1.883855 2.413129 6.414562 4.318733 3.064915 2.491458 3.977478 3.856326 4.929962 4.546331 6.253856 5.945015 1.537701 6.689321 0.000000 4.556809 5.221824 1.396769 1.271358 5.595437 2.915791 4.187660 2.548371 1.472765 3.832546 2.494521 4.301789 4.297182 3.793090 5.038714 0.000000 1.908674 4.792213 5.780189 3.577886 1.251474 3.631750 1.371570 4.827150 5.254152 5.961849 6.629598 7.179646 3.676604 7.481228 2.836561 4.672758 0.000000 2.430815 3.248583 3.838781 1.888364 3.814604 1.037843 3.238789 2.078167 2.587101 3.376222 4.004147 4.533498 2.076482 4.797706 2.579441 2.461525 2.983459 0.000000 5.494164 2.122012 5.850001 5.095179 6.262623 2.697182 6.640114 2.168022 3.451813 1.091013 3.919310 2.180805 2.696594 3.453043 4.214936 4.710673 6.040297 3.719485 0.000000 7.036367 6.427245 2.304055 3.940849 7.907595 4.629954 6.732552 3.457799 2.165831 3.920979 1.092818 3.430069 5.935668 2.174127 7.094988 2.669895 7.157430 4.686556 5.011922 0.000000 7.656053 4.620038 6.069459 6.259555 8.364423 4.633452 8.380731 3.441195 3.925369 2.160032 3.425235 1.095683 5.083529 2.181323 6.621159 5.397436 8.064932 5.493833 2.500001 4.340517 0.000000 8.285593 6.327133 4.742666 5.847028 9.058295 5.366071 8.439312 3.955571 3.454048 3.450474 2.171096 2.187447 6.333765 1.094184 7.777636 4.664934 8.532957 5.874247 4.357787 2.512740 2.520728 0.000000 2.452655 2.644096 7.237451 5.174844 3.920669 3.266642 4.896065 4.554639 5.695588 5.077939 6.973883 6.471821 2.155292 7.314085 1.100781 5.870509 3.735814 3.432638 4.602138 7.846217 7.053809 8.386344 0.000000 2.441815 2.782678 6.980506 4.878309 2.429579 3.145119 3.968689 4.438996 5.515603 5.044907 6.813621 6.427787 2.167426 7.211107 1.106061 5.620057 2.669564 3.249996 4.644043 7.656296 7.052927 8.286756 1.786824 0.000000 5.754771 7.146187 0.994161 2.353317 6.694424 4.801868 4.757896 4.494646 3.253141 5.712759 3.713870 5.956270 6.146809 5.116168 6.662810 1.959327 5.672861 4.153278 6.643007 3.264966 7.031195 5.730258 7.491551 7.208254 0.000000 2.749871 5.773404 4.214610 2.217383 3.221960 3.832053 1.023028 4.666857 4.509435 6.040088 5.798491 7.025027 4.534291 6.936871 4.157426 3.431189 2.080538 2.855634 6.463163 6.045958 8.052547 7.909452 5.042029 4.400247 3.865517 0.000000 3.683736 6.459740 5.414464 3.676714 2.609270 4.861335 1.020898 5.704309 5.648262 6.952333 6.861852 7.940501 5.332426 7.915199 4.806176 4.712699 2.061144 4.068693 7.279716 7.113849 8.907983 8.862147 5.758287 4.628450 5.066330 1.766416 0.000000 C10H10N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18299999999988 AuxInfo=1/0/N:14,12,11,10,15,9,8,13,16,17,7,6,2,3,4,5,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:27SO1OO1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10;s2s6;s11s12;s1s13;s3s4s9;s1s5s7;s6;s10;s11;s12;s14;s15;s15;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6241742 0.2960418 0.2199047 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= 8001 NPrTT= 40856 LenC2= 7134 LenP2D= 23226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1194.12740713875 -1193.11856402785 1.008843110895 -1193.83740243292 -0.718838405065 -1194.34035287590 -0.502950442987 -1194.50624990263 -0.165897026722 -1194.52584590864 -0.019596006012 -1194.53845463113 -0.012608722489 -1194.53984576735 -0.001391136219 -1194.53996363196 -0.000117864616 -1194.53997595893 -0.000012326966 -1194.53997803091 -0.000002071982 -1194.53999313702 -0.000015106109 -1194.53999269467 0.000000442345 -1194.53999339187 -0.000000697197 -1194.53999356157 -0.000000169703 -1194.53999358773 -0.000000026153 -1194.53999358850 -0.000000000778 -1194.53999358863 -0.000000000127 -1194.53999358865 -0.000000000018 -1194.53999359 19 1.189835147376e+03 -5.410167780516e+03 1.725252936094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022936. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 4.97D+02 1.30D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 1.54D+02 2.83D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 6.74D-01 9.62D-02. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 6.07D-04 2.24D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.59D-07 3.65D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.31D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 1.68D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.925 -0.170 186.555 5.877 -2.328 90.307 361.380 6.653 411.640 13.521 -24.398 177.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1580.600S Sat Dec 2 03:48:00 2017 -88.09942 -18.83416 -18.79330 -18.76773 -18.75401 -14.04972 -14.04097 -10.06566 -10.03754 -10.02262 -9.98486 -9.94971 -9.94212 -9.93199 -9.93100 -9.92358 -9.91792 -7.70075 -5.72354 -5.71918 -5.71035 -1.04250 -0.97800 -0.96724 -0.95866 -0.87807 -0.85278 -0.79743 -0.73861 -0.72271 -0.69486 -0.64176 -0.62372 -0.59373 -0.56773 -0.55293 -0.52914 -0.50942 -0.50182 -0.48256 -0.45133 -0.44124 -0.43697 -0.42541 -0.42339 -0.41069 -0.40591 -0.39766 -0.39082 -0.37558 -0.37113 -0.36332 -0.35347 -0.34427 -0.33488 -0.32950 -0.31470 -0.30183 -0.28445 -0.26633 -0.25442 -0.25183 -0.24032 -0.22910 -0.21761 -0.20903 -0.11211 -0.06678 -0.04429 -0.02048 -0.01393 -0.00871 0.00725 0.01712 0.06466 0.08217 0.09698 0.10121 0.11405 0.12034 0.12175 0.13553 0.14210 0.15209 0.16573 0.17477 0.18485 0.18706 0.19293 0.20221 0.21350 0.22520 0.23940 0.24658 0.25206 0.25744 0.26630 0.27433 0.27936 0.29055 0.30240 0.31240 0.32130 0.32816 0.33823 0.34249 0.34856 0.35387 0.36138 0.37485 0.37917 0.38285 0.38885 0.39553 0.39948 0.41798 0.43004 0.43763 0.44665 0.46314 0.46792 0.49028 0.49451 0.49524 0.50733 0.51083 0.52947 0.55271 0.56091 0.57136 0.59887 0.60370 0.61171 0.62782 0.63793 0.65592 0.66350 0.66990 0.68386 0.70026 0.71387 0.75077 0.76409 0.77876 0.79151 0.80324 0.82167 0.82685 0.83664 0.84162 0.88784 0.89687 0.90987 0.93899 0.95485 0.96767 0.99250 1.00499 1.01482 1.03542 1.05068 1.10681 1.12534 1.13404 1.16066 1.17292 1.19174 1.23001 1.28740 1.34325 1.36518 1.41172 1.47510 1.61078 1.61995 1.68805 1.72925 5.12906 5.15724 5.20597 7.49181 22.25264 22.35846 22.40076 22.47158 22.55710 22.56994 22.59840 22.65278 22.66869 22.75468 31.41634 31.50324 41.44063 41.50570 41.53175 41.53722 191.74143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O N N C C C C C C C C C C H H H H H H H H H H 0.109573 -0.247142 -0.428678 -0.330161 -0.195280 -0.455816 -0.565301 0.351198 0.042217 -0.333472 -0.290729 -0.214814 0.256944 -0.243349 -0.779573 0.165314 -0.010997 0.380522 0.318778 0.278005 0.236904 0.238267 0.292547 0.326956 0.387308 0.374018 0.336760 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 N N C C C C C C C C C C 0.109573 -0.247142 -0.041370 -0.330161 -0.195280 -0.075295 0.145478 0.351198 0.042217 -0.014694 -0.012724 0.022090 0.256944 -0.005081 -0.160071 0.165314 -0.010997 0.00000 1.35270439e+00 1.94538202e+00 -1.54465564e-01 1.99924944e+02 -1.70045358e-01 1.86554947e+02 5.87707481e+00 -2.32837411e+00 9.03074896e+01 -7.4146 -0.0028 -0.0026 -0.0023 4.2301 7.2155 27.3577 44.0162 59.1216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1873 43.9960 59.0924 72.5208 93.1090 111.0307 117.0933 151.7670 179.4648 206.1468 239.6360 274.4949 310.3747 347.3753 383.7443 413.3051 421.7639 428.7895 461.0477 514.6462 523.9585 529.9141 572.4455 579.3586 595.0010 602.9799 614.5811 644.3493 667.8339 687.6368 728.6532 752.8597 763.4204 790.8893 849.5750 882.8003 907.7755 912.9507 933.5249 984.5698 1013.9312 1013.9743 1045.1660 1092.1683 1112.7775 1162.6097 1178.1749 1182.4905 1198.0442 1243.9140 1245.5277 1261.5823 1304.7708 1325.1900 1386.7883 1412.0343 1437.7194 1464.6627 1513.6226 1576.2346 1586.9336 1610.6660 1615.6697 1629.9376 1691.1733 3019.7604 3113.2155 3140.6178 3161.3578 3184.1102 3192.9586 3260.9581 3483.7512 3536.4769 3638.2762 6.0660 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