Gaussian 09 GINC-KIMIK2030 CBGUSER 000132277 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.15489999999988 0 1 AuxInfo=1/0/N:13,11,14,9,8,12,7,10,6,5,4,2,3,1/CRV:3.3,6.3,8.3,10.1,11.1,13.1/rA:27SOO1O1O1NCCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s2s3s7;s9;s4s6;s12;s5s11;s7;s8;s8;s6;s9;s9;s11;s11;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27870.inp" -scrdir="/scratch/" chk=000132277.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132277 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 13 13 13 14 8 9 10 27 10 12 14 7 12 18 8 10 15 16 17 11 19 20 14 21 22 13 23 24 25 26 1.8214 1.8066 1.3569 0.9809 1.2255 1.2282 1.2264 1.4643 1.3738 1.0164 1.5298 1.5173 1.0957 1.0952 1.0955 1.5219 1.0955 1.0956 1.5106 1.0959 1.096 1.5053 1.0935 1.0937 1.0939 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 10 7 7 12 6 6 6 8 8 10 1 1 1 7 7 16 1 1 1 11 11 19 2 2 3 9 9 9 14 14 21 4 4 6 12 12 12 23 23 24 5 5 11 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 9 27 12 18 18 8 10 15 10 15 15 7 16 17 16 17 17 11 19 20 19 20 20 3 7 7 14 21 22 21 22 22 6 13 13 23 24 25 24 25 25 11 26 26 98.1642 111.9074 122.495 118.151 119.3381 110.019 107.5289 108.3423 112.2589 110.6047 107.951 111.958 108.3762 108.4425 109.8694 109.7526 108.3566 110.642 109.1998 109.0566 109.971 110.0402 107.876 122.8214 113.7962 123.3607 112.2015 111.0567 110.8753 107.0429 107.0516 108.41 126.574 121.8376 111.5798 109.705 109.6996 110.098 109.0664 108.7251 109.5245 124.7835 120.3455 114.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 27 27 12 12 12 18 18 18 7 7 18 18 6 6 6 10 10 10 15 15 15 6 6 8 8 15 15 1 1 1 19 19 19 20 20 20 9 9 21 21 22 22 4 4 4 6 6 6 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 9 9 9 10 10 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 7 16 17 11 19 20 3 7 8 10 15 8 10 15 4 13 4 13 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 14 21 22 14 21 22 14 21 22 5 26 5 26 5 26 23 24 25 23 24 25 -177.116 61.5462 -55.8796 -179.9964 58.8284 -58.8284 0.6495 179.0095 90.8734 -146.5882 -30.1503 -87.6612 34.8771 151.3151 0.0043 178.9418 178.5222 -2.5402 58.9605 179.4334 -61.5167 -60.7416 59.7314 178.7812 178.6173 -60.9098 58.14 -2.1975 176.1524 118.9462 -62.7039 -118.8919 59.4579 179.5121 59.7542 -60.844 -59.7704 -179.5283 59.8735 58.9282 -60.8297 178.5721 -1.9526 178.4661 120.1203 -59.461 -123.8056 56.613 -6.4331 113.3545 -126.0472 174.5713 -65.6411 54.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 134 162 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= 6555 NPrTT= 32717 LenC2= 5816 LenP2D= 18681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.49D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00129 0.00272 0.00300 0.00397 0.00515 0.00653 0.00853 0.01130 0.02118 0.02246 0.03434 0.03599 0.03970 0.04401 0.04653 0.04871 0.05104 0.05270 0.05401 0.05481 0.05948 0.06393 0.06839 0.07027 0.09712 0.10809 0.11228 0.13146 0.13548 0.13698 0.15612 0.15672 0.15964 0.16071 0.16245 0.16520 0.18363 0.19752 0.20319 0.20799 0.21463 0.22006 0.22055 0.22735 0.23709 0.24167 0.25294 0.25973 0.27121 0.27799 0.30154 0.30959 0.32196 0.32585 0.32806 0.33433 0.33728 0.33983 0.34131 0.34191 0.34254 0.34284 0.34309 0.34384 0.34647 0.36139 0.38211 0.45264 0.49150 0.50655 0.51673 0.81059 0.91228 0.92172 RFO step: Lambda=-2.65946565D-08. 1 2 0.00099272 0.00000068 0.00000056 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.59229 3.59164 2.63530 1.88251 2.36475 2.39895 2.36794 2.75913 2.62515 1.93074 2.91543 2.89962 2.10567 2.08088 2.07987 2.89699 2.08189 2.08006 2.87460 2.09811 2.10162 2.87692 2.08445 2.08617 2.08506 2.11910 1.74973 1.90188 2.11516 2.05803 2.10844 1.96495 1.97593 1.82760 1.92811 1.89622 1.86386 1.95161 1.87747 1.86793 1.93336 1.91433 1.91768 1.88740 1.88975 1.89430 1.93480 1.95416 1.90192 2.13403 1.96820 2.18034 1.98403 1.94321 1.93982 1.88361 1.86923 1.83624 2.12305 2.14145 2.01869 1.90469 1.90127 1.97974 1.87160 1.90404 1.89948 2.18111 2.10855 1.99351 1.90965 -0.21683 -2.27681 -3.04481 1.14083 -0.92132 -0.02912 3.07660 2.02912 -2.05155 -0.02781 -1.17193 1.03059 3.05432 -0.03231 3.10987 -3.11272 0.02945 1.01611 3.11012 -1.05324 -1.21191 0.88210 3.00192 3.03213 -1.15705 0.96277 0.41138 -2.76722 2.63335 -0.54524 -1.59075 1.51385 -3.04063 1.11075 -0.93022 -0.97154 -3.10335 1.13886 1.15642 -0.97539 -3.01636 0.05215 -3.09588 2.21660 -0.93142 -2.09737 1.03779 -0.93379 1.10438 -3.06045 2.20721 -2.03780 0.08055 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00007 0.00002 0.00008 -0.00004 -0.00002 0.00005 0.00005 -0.00004 -0.00001 0.00006 0.00004 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 -0.00007 0.00002 0.00004 0.00001 -0.00003 0.00005 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00100 -0.00096 -0.00097 0.00001 0.00010 -0.00019 -0.00017 -0.00016 0.00028 0.00031 0.00032 0.00000 -0.00004 -0.00049 -0.00053 -0.00011 -0.00002 -0.00007 -0.00009 -0.00001 -0.00006 -0.00009 0.00000 -0.00005 -0.00004 0.00005 -0.00007 0.00002 -0.00009 0.00000 0.00030 0.00023 0.00023 0.00027 0.00020 0.00021 0.00029 0.00022 0.00022 0.00027 0.00024 0.00034 0.00030 0.00034 0.00030 0.00017 0.00013 0.00009 0.00021 0.00017 0.00014 0.00004 -0.00012 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00012 0.00001 0.00015 0.00009 -0.00001 -0.00015 0.00008 -0.00007 0.00004 -0.00011 -0.00002 -0.00009 0.00009 0.00005 0.00008 -0.00010 0.00006 0.00007 -0.00002 0.00004 -0.00005 0.00000 -0.00008 0.00008 -0.00002 0.00007 -0.00004 0.00004 -0.00003 -0.00003 -0.00009 0.00002 0.00007 -0.00003 -0.00001 -0.00002 0.00006 0.00008 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00007 0.00021 0.00026 0.00024 -0.00008 -0.00034 -0.00069 -0.00051 -0.00055 0.00010 0.00028 0.00023 0.00034 0.00021 -0.00047 -0.00059 0.00002 -0.00001 0.00018 -0.00010 -0.00014 0.00005 -0.00016 -0.00020 0.00000 0.00117 0.00090 0.00135 0.00108 0.00134 0.00106 -0.00039 -0.00048 -0.00047 -0.00039 -0.00049 -0.00047 -0.00043 -0.00053 -0.00051 0.00024 0.00034 0.00035 0.00045 0.00032 0.00042 0.00240 0.00245 0.00233 0.00252 0.00257 0.00246 0.00005 -0.00014 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00000 -0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00004 -0.00019 0.00003 0.00022 0.00005 -0.00003 -0.00010 0.00013 -0.00011 0.00003 -0.00006 0.00002 -0.00012 0.00008 0.00000 0.00007 -0.00012 0.00006 0.00007 -0.00004 0.00008 -0.00004 -0.00001 -0.00013 0.00013 -0.00002 0.00010 -0.00007 0.00008 -0.00006 -0.00003 -0.00015 0.00004 0.00012 -0.00002 -0.00004 0.00004 0.00003 0.00010 -0.00011 -0.00001 -0.00002 0.00003 0.00000 -0.00009 -0.00012 -0.00079 -0.00071 -0.00073 -0.00007 -0.00024 -0.00088 -0.00068 -0.00071 0.00038 0.00058 0.00055 0.00034 0.00017 -0.00095 -0.00112 -0.00009 -0.00004 0.00010 -0.00019 -0.00015 0.00000 -0.00025 -0.00020 -0.00006 0.00113 0.00095 0.00129 0.00110 0.00125 0.00106 -0.00009 -0.00026 -0.00024 -0.00012 -0.00028 -0.00027 -0.00015 -0.00031 -0.00029 0.00051 0.00057 0.00069 0.00075 0.00066 0.00072 0.00257 0.00257 0.00242 0.00274 0.00274 0.00259 3.59234 3.59150 2.63533 1.88252 2.36475 2.39896 2.36795 2.75911 2.62507 1.93074 2.91536 2.89961 2.10566 2.08088 2.07986 2.89697 2.08188 2.08004 2.87456 2.09810 2.10165 2.87689 2.08440 2.08620 2.08505 2.11909 1.74976 1.90184 2.11497 2.05806 2.10867 1.96500 1.97590 1.82750 1.92824 1.89611 1.86389 1.95156 1.87750 1.86781 1.93344 1.91433 1.91775 1.88728 1.88980 1.89437 1.93476 1.95423 1.90188 2.13403 1.96807 2.18047 1.98401 1.94332 1.93975 1.88369 1.86917 1.83620 2.12289 2.14149 2.01881 1.90467 1.90123 1.97978 1.87163 1.90415 1.89936 2.18110 2.10853 1.99354 1.90965 -0.21691 -2.27692 -3.04560 1.14012 -0.92205 -0.02918 3.07635 2.02825 -2.05222 -0.02853 -1.17155 1.03117 3.05486 -0.03197 3.11004 -3.11368 0.02833 1.01603 3.11009 -1.05313 -1.21211 0.88195 3.00192 3.03188 -1.15725 0.96272 0.41251 -2.76627 2.63464 -0.54414 -1.58950 1.51491 -3.04072 1.11049 -0.93046 -0.97166 -3.10363 1.13860 1.15627 -0.97570 -3.01665 0.05266 -3.09530 2.21729 -0.93067 -2.09672 1.03851 -0.93123 1.10695 -3.05803 2.20994 -2.03506 0.08314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.003527 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.946984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 13 13 13 14 8 9 10 27 10 12 14 7 12 18 8 10 15 16 17 11 19 20 14 21 22 13 23 24 25 26 1.901 1.9006 1.3945 0.9962 1.2514 1.2695 1.2531 1.4601 1.3892 1.0217 1.5428 1.5344 1.1143 1.1012 1.1006 1.533 1.1017 1.1007 1.5212 1.1103 1.1121 1.5224 1.103 1.104 1.1034 1.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 10 7 7 12 6 6 6 8 8 10 1 1 1 7 7 16 1 1 1 11 11 19 2 2 3 9 9 9 14 14 21 4 4 6 12 12 12 23 23 24 5 5 11 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 9 27 12 18 18 8 10 15 10 15 15 7 16 17 16 17 17 11 19 20 19 20 20 3 7 7 14 21 22 21 22 22 6 13 13 23 24 25 24 25 25 11 26 26 100.2521 108.9695 121.1896 117.9163 120.805 112.5832 113.2125 104.7135 110.4723 108.6454 106.7914 111.8191 107.5713 107.0244 110.7733 109.6829 109.8747 108.14 108.2744 108.5352 110.856 111.965 108.9718 122.271 112.7697 124.9241 113.6766 111.3379 111.1432 107.923 107.0991 105.2086 121.6415 122.696 115.6624 109.1308 108.9347 113.4307 107.2348 109.0935 108.832 124.9683 120.8109 114.2198 -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|-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 9 9 9 8 8 8 27 27 12 12 12 18 18 18 7 7 18 18 6 6 6 10 10 10 15 15 15 6 6 8 8 15 15 1 1 1 19 19 19 20 20 20 9 9 21 21 22 22 4 4 4 6 6 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 8 8 8 9 9 9 10 10 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 7 16 17 11 19 20 3 7 8 10 15 8 10 15 4 13 4 13 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 14 21 22 14 21 22 14 21 22 5 26 5 26 5 26 23 24 25 23 24 109.4148 -12.4232 -130.4515 -174.4547 65.3647 -52.7877 -1.6683 176.2761 116.2603 -117.5449 -1.5936 -67.1466 59.0482 174.9995 -1.8511 178.1824 -178.346 1.6875 58.2189 178.197 -60.3461 -69.4376 50.5404 171.9973 173.728 -66.294 55.1629 23.5701 -158.5498 150.88 -31.2399 -91.143 86.7371 -174.2151 63.6413 -53.2979 -55.6653 -177.8089 65.2519 66.2581 -55.8855 -172.8247 2.9878 -177.3807 127.0018 -53.3667 -120.1706 59.4609 -53.5024 63.2764 -175.3511 126.4637 -116.7574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.15489999999988 AuxInfo=1/0/N:13,11,14,9,8,12,7,10,6,5,4,2,3,1/CRV:3.3,6.3,8.3,10.1,11.1,13.1/rA:27SOO1O1O1NCCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s2s3s7;s9;s4s6;s12;s5s11;s7;s8;s8;s6;s9;s9;s11;s11;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671750 0.000000 3.791919 2.268467 0.000000 4.774225 4.625104 5.169543 0.000000 4.604753 8.213699 7.641391 8.096302 0.000000 3.115338 2.511086 3.574646 2.325234 7.349102 0.000000 2.782346 2.409324 2.418503 2.902988 6.854659 1.464289 0.000000 1.821382 3.498513 3.065899 3.565951 5.349241 2.453178 1.529789 0.000000 1.806551 5.424256 5.098583 5.757426 2.814439 4.628128 4.159456 2.741460 0.000000 3.204090 1.356936 1.225534 4.232131 7.485117 2.405118 1.517280 2.529988 4.759265 0.000000 2.741936 6.293634 6.191870 7.020524 2.428945 5.723765 5.440632 4.145251 1.521884 5.852864 0.000000 4.135348 3.757456 4.753734 1.228201 7.915660 1.373827 2.488573 3.300113 5.384865 3.647857 6.508866 0.000000 4.930564 4.402382 5.887464 2.392647 8.689684 2.382094 3.782576 4.540408 6.219803 4.695006 7.108014 1.505255 0.000000 4.122306 7.728232 7.409752 8.064502 1.226399 7.032991 6.672198 5.252404 2.517043 7.173730 1.510618 7.700887 8.336375 0.000000 3.756443 3.106512 2.728588 2.587765 7.455095 2.086727 1.095676 2.172671 4.912830 2.127765 6.298575 2.613068 4.055557 7.420838 0.000000 2.403010 3.969781 2.850242 4.354713 5.227294 3.400492 2.162968 1.095150 2.894612 2.776483 4.329725 4.251587 5.570578 5.275515 2.513682 0.000000 2.404153 4.368210 4.066066 3.118315 5.171512 2.714610 2.161731 1.095484 2.840966 3.471907 4.287810 3.108894 4.351796 5.220294 2.494503 1.776258 0.000000 3.052534 2.170590 3.772646 3.206933 7.489182 1.016416 2.140472 2.975348 4.729031 2.555957 5.604048 2.070953 2.479752 7.010064 2.959374 3.928131 3.386350 0.000000 2.401144 5.916014 5.663431 5.352703 2.780767 4.648633 4.313965 2.876266 1.095516 5.214908 2.157584 5.136412 5.959132 2.766160 4.932687 3.161429 2.543397 4.889140 0.000000 2.399257 5.678604 4.899751 6.172893 2.748205 5.112811 4.340854 2.874144 1.095600 4.819850 2.158523 5.925562 6.932195 2.760663 4.964406 2.597551 3.083287 5.319077 1.771256 0.000000 2.945746 6.151274 6.005396 7.589656 3.095137 6.029448 5.663418 4.488657 2.171552 5.788721 1.095909 6.984284 7.582612 2.110307 6.579930 4.566500 4.868401 5.799443 3.074954 2.515599 0.000000 2.952747 6.379665 6.649138 6.937536 3.113856 5.644742 5.645659 4.490606 2.169350 6.127711 1.096002 6.329577 6.706789 2.110488 6.557152 4.909164 4.542865 5.413949 2.505780 3.074056 1.777892 0.000000 5.786731 5.444089 6.806636 2.524579 9.205219 3.312311 4.608468 5.280978 6.902005 5.647897 7.806233 2.138131 1.093526 8.932416 4.709765 6.288533 4.904394 3.547279 6.493096 7.620537 8.379882 7.369905 0.000000 5.449161 4.146822 5.878620 3.059471 9.506076 2.695902 4.084488 5.096210 6.918878 4.690396 7.773613 2.138190 1.093696 9.086268 4.344663 6.079194 5.096743 2.583524 6.787538 7.594996 8.127681 7.382768 1.781387 0.000000 4.517485 4.531713 6.111804 3.130744 8.139491 2.622088 4.037424 4.524992 5.747402 4.900556 6.447956 2.143365 1.093892 7.681591 4.547438 5.610301 4.349731 2.423339 5.509087 6.580413 6.929000 5.923971 1.777759 1.786745 0.000000 4.954607 8.481141 8.281887 9.006817 2.022419 7.889924 7.614818 6.246771 3.508746 8.036465 2.214218 8.571845 9.088350 1.103781 8.417356 6.305794 6.248380 7.767575 3.788296 3.797004 2.511189 2.493687 9.688857 9.813552 8.349034 0.000000 4.318869 0.980921 2.390222 5.566694 8.763400 3.491231 3.276426 4.277913 6.032337 1.948520 6.797303 4.717005 5.292697 8.232565 3.896328 4.592250 5.223605 3.092513 6.637157 6.206537 6.508136 6.929891 6.337424 4.927586 5.404510 8.933655 0.000000 0.8287684 0.2766308 0.2350339 -14.02420 -10.05546 -10.00144 -9.99816 -9.97675 -9.93652 -9.93281 -9.92759 -9.89286 -7.68763 -5.71099 -5.70589 -5.69587 -1.05826 -0.98959 -0.96876 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1.08086 1.09594 1.09994 1.12844 1.13878 1.15504 1.22487 1.24260 1.29244 1.32444 1.43110 1.60043 1.61459 1.67825 1.68360 5.15686 5.16347 5.32389 7.40151 22.37115 22.41339 22.42193 22.52866 22.56183 22.61628 22.62665 22.63624 31.48037 41.43948 41.48053 41.52184 41.55275 191.64991 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08373 -18.83551 -18.78133 -18.77997 -18.73307 -14.02420 -10.05546 -10.00144 -9.99816 -9.97675 -9.93652 -9.93281 -9.92759 -9.89286 -7.68763 -5.71099 -5.70589 -5.69587 -1.05826 -0.98959 -0.96876 -0.96601 -0.86626 -0.77584 -0.74078 -0.69939 -0.66063 -0.63658 -0.59256 -0.55259 -0.53825 -0.51701 -0.50332 -0.46000 -0.45152 -0.44561 -0.43076 -0.42294 -0.41662 -0.40784 -0.39441 -0.39277 -0.38894 -0.36660 -0.36321 -0.35272 -0.34583 -0.34414 -0.34204 -0.33146 -0.31941 -0.29892 -0.28795 -0.25540 -0.22306 -0.22016 -0.20439 -0.19702 -0.08224 -0.06331 -0.01205 0.00366 0.02326 0.03627 0.06897 0.07516 0.09010 0.10732 0.11312 0.11907 0.12308 0.13760 0.14160 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1.100621 3.704132 3.477638 5.012141 3.490363 4.660186 6.222908 2.467846 1.802205 0.000000 2.926648 2.844746 3.921807 3.237622 7.252589 1.021702 2.138338 2.872387 4.490394 2.821686 5.266390 2.104135 2.619048 6.684636 2.974866 3.860513 3.231523 0.000000 2.477742 5.588222 3.868954 6.972408 2.780459 5.283084 4.349170 3.105040 1.101689 4.385633 2.183217 6.534273 7.592870 2.795466 5.062296 2.641542 3.695952 5.217007 0.000000 2.480723 4.148721 2.445652 6.447269 2.968789 4.604409 3.634111 2.988178 1.100719 3.105915 2.196375 5.941917 7.006559 2.892888 4.454015 2.619792 3.966408 4.486781 1.792700 0.000000 3.011250 5.311650 4.507696 7.777753 3.183965 5.545474 5.181625 4.596942 2.195793 4.760519 1.110270 6.917890 7.536344 2.141530 6.231378 4.701692 5.394910 4.955625 3.111671 2.538485 0.000000 2.911859 6.431399 5.393468 8.123366 3.141252 6.016280 5.631780 4.609899 2.194746 5.625421 1.112130 7.324306 7.957832 2.132049 6.614145 4.685068 5.127329 5.507442 2.579496 3.118056 1.765608 0.000000 5.826012 5.464194 6.836809 2.739708 10.477997 3.222211 4.508844 5.255116 7.612477 5.636361 8.467499 2.152926 1.103045 9.935646 4.526709 6.265073 4.899244 3.442826 8.099634 7.719482 8.256183 8.483274 0.000000 6.178082 4.568582 6.400430 2.795466 10.530125 3.161808 4.444346 5.597951 7.775590 5.150347 8.598034 2.151076 1.103953 10.004057 4.475144 6.531727 5.570237 3.335489 8.417551 7.660093 8.218455 8.805021 1.776797 0.000000 4.943947 4.488169 6.055281 3.365743 9.451601 2.575535 4.035590 4.838543 6.673431 4.852106 7.314876 2.207035 1.103367 8.787860 4.452499 5.891460 4.804263 2.281292 7.354790 6.756963 6.925627 7.374445 1.797319 1.795132 0.000000 5.016789 7.496556 6.197432 10.007272 2.065699 7.878686 7.289637 6.451136 3.553752 6.799207 2.229582 9.257678 9.971012 1.121380 8.237154 6.229795 7.180052 7.384254 3.853857 3.909860 2.503662 2.529589 10.639046 10.685372 9.387640 0.000000 4.862262 0.996183 2.389499 4.942181 6.903711 3.690514 3.300879 4.444497 5.087079 1.959669 5.870918 4.512984 5.383589 6.712893 3.746052 4.627386 5.378685 3.752292 5.889632 4.273744 5.408336 6.706502 6.415045 5.404249 5.373941 7.438440 0.000000 1.1912472 0.2528892 0.2316083 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= 168 168 168 168 168 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 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= 6555 NPrTT= 32717 LenC2= 5792 LenP2D= 18647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.67D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1065.06975004521 -1064.86392177807 0.205828267146 -1065.31875927549 -0.454837497424 -1065.31505748083 0.003701794663 -1065.38921695014 -0.074159469307 -1065.45037987352 -0.061162923384 -1065.45170505358 -0.001325180063 -1065.45185441824 -0.000149364659 -1065.45189109863 -0.000036680387 -1065.45189353362 -0.000002434992 -1065.45197267130 -0.000079137675 -1065.45197275132 -0.000000080025 -1065.45197272557 0.000000025756 -1065.45197291437 -0.000000188801 -1065.45197293514 -0.000000020777 -1065.45197293554 -0.000000000398 -1065.45197293564 -0.000000000097 -1065.45197293565 -0.000000000015 -1065.45197293566 -0.000000000009 -1065.45197294 19 1.062327592677e+03 -4.523468325158e+03 1.388350343778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23789540e-01 -4.44675218e-01 2.13984553e+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 27 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012976498 -0.008271163 0.036811863 -0.009908406 0.011456829 0.025679709 0.008555100 -0.032857854 -0.017822749 -0.001162956 0.006145938 -0.057199041 0.007174306 0.007297579 -0.039495476 0.000825380 0.001600395 -0.011550523 -0.004033043 0.011801753 0.025474633 -0.002622711 -0.004050161 -0.024358805 0.016525959 0.003588803 -0.011451219 0.004464009 0.010038923 -0.016194093 0.001112898 0.002432331 -0.006919048 -0.000208659 -0.002906526 0.046504933 -0.002286899 0.008290010 0.005038539 -0.005793442 -0.005707622 0.026436830 -0.000320101 0.001626490 -0.007000579 0.001081105 -0.004728326 -0.005113721 -0.003138871 0.005005031 -0.002917102 -0.000913069 -0.001908004 0.002007388 0.000813716 0.004871636 -0.003448021 0.002690333 -0.002404484 -0.004629855 -0.000704603 -0.006228808 0.007326005 -0.002248367 0.002612618 0.009040954 -0.001618132 0.003165407 -0.001277457 -0.005196016 -0.001553814 0.005871197 0.003433543 0.001424790 0.007389021 0.007097766 0.000119885 0.009191735 -0.000642342 -0.010861654 0.002604881 0.057199041 0.013695331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.47184581151 -1065.47192219661 -0.000076385102 -1065.47192249984 -0.000000303227 -1065.47192251226 -0.000000012427 -1065.47192281101 -0.000000298752 -1065.47192282166 -0.000000010641 -1065.47192282197 -0.000000000314 -1065.47192282205 -0.000000000080 -1065.47192282207 -0.000000000024 -1065.47192282 9 1.061354514040e+03 -4.507393608208e+03 1.381054667133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.087391 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22736 0.97763 1.00875 1.06655 0.88040 1.79258 1.80184 1.80071 0.21207 0.21102 0.21111 0.62104 0.73507 0.72174 0.47540 0.72321 0.68240 1.13238 0.85935 0.95714 0.88410 1.21312 1.09734 1.13180 0.44403 0.31137 0.36442 1.13254 0.85915 0.97570 0.85809 1.05123 1.17393 1.15108 0.29910 0.33875 0.39975 1.13252 0.85921 0.97273 0.86068 1.20010 1.11453 1.06297 0.39770 0.40094 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0.47161 0.14319 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 C C C C C C C C H H H H H H H H H H H H H 0.110087 -0.395056 -0.239315 -0.276086 -0.190601 -0.363906 -0.104520 -0.677669 -0.643273 0.174070 -0.405574 0.276942 -0.769471 -0.048736 0.304331 0.289710 0.284677 0.316831 0.274992 0.305923 0.243577 0.244009 0.255453 0.256325 0.214752 0.177334 0.385197 0.00000 2.56482609e-01 5.77114994e-01 1.80125383e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6519 1.4669 4.5783 4.8516 -105.5286 -90.9558 -85.4090 9.7129 0.5010 -3.3226 -11.5642 3.0087 8.5555 9.7129 0.5010 -3.3226 -23.0927 -30.2853 -12.8363 -61.8375 39.8095 91.9704 -6.6902 -11.9407 19.0569 -24.2299 -5015.3706 -946.8110 -406.1958 692.1575 108.4519 445.7285 -80.8126 -4.9960 -36.4173 -983.0319 -812.0140 -217.5830 -13.0272 -14.3746 143.0213 0 -1065.4719228 8.655E-9 1.217E-5 -8.5976776,2.2368699,6.3608077,7.2213076,0.3724852,-2.4702877 C01 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-0.000008258 0.000005170 0.000002352 -0.000013628 -0.000012435 206.15489999999988 AuxInfo=1/0/N:13,11,14,9,8,12,7,10,6,5,4,2,3,1/CRV:3.3,6.3,8.3,10.1,11.1,13.1/rA:27SOO1O1O1NCCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s2s3s7;s9;s4s6;s12;s5s11;s7;s8;s8;s6;s9;s9;s11;s11;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000132277 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:13,11,14,9,8,12,7,10,6,5,4,2,3,1/CRV:3.3,6.3,8.3,10.1,11.1,13.1/rA:27SOO1O1O1NCCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s2s3s7;s9;s4s6;s12;s5s11;s7;s8;s8;s6;s9;s9;s11;s11;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19117.inp" -scrdir="/scratch/" chk=000132277-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 000132277 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000073 0.095143 0.032995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.500304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.5125002030 174 400 174 58 58 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 0 206.15489999999988 AuxInfo=1/0/N:13,11,14,9,8,12,7,10,6,5,4,2,3,1/CRV:3.3,6.3,8.3,10.1,11.1,13.1/rA:27SOO1O1O1NCCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s2s3s7;s9;s4s6;s12;s5s11;s7;s8;s8;s6;s9;s9;s11;s11;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258810 0.000000 3.591813 2.318227 0.000000 5.219718 4.021188 4.996187 0.000000 4.744186 6.979508 5.171100 9.352977 0.000000 3.212793 2.703975 3.661154 2.321990 7.487936 0.000000 2.859003 2.440388 2.473631 2.816548 6.561805 1.460067 0.000000 1.900960 3.717692 2.896935 3.878326 5.643763 2.498407 1.542779 0.000000 1.900615 4.813629 3.350182 6.621405 2.880432 4.701327 3.903984 2.917545 0.000000 3.340741 1.394543 1.251372 3.915731 6.032713 2.500447 1.534411 2.527943 3.761676 0.000000 2.788686 5.709437 4.522211 7.828708 2.463535 5.716066 5.168000 4.292350 1.533019 4.904531 0.000000 4.485265 3.532987 4.756519 1.269469 8.836900 1.389171 2.482413 3.552893 6.037006 3.564120 7.081282 0.000000 5.303852 4.456321 6.008472 2.453000 9.822450 2.465617 3.838628 4.787212 7.003073 4.775789 7.834146 1.522400 0.000000 4.206351 6.725817 5.246143 9.114382 1.253059 7.073647 6.361149 5.474153 2.556764 5.901289 1.521173 8.448014 9.277486 0.000000 3.836961 2.930382 2.947018 2.255906 7.327872 2.049346 1.114270 2.172781 4.782397 2.140995 6.144015 2.465175 3.977399 7.258556 0.000000 2.467805 4.073521 2.603043 4.587700 5.100326 3.445601 2.190379 1.101152 2.716359 2.710369 4.233873 4.457438 5.786877 5.168478 2.557886 0.000000 2.459703 4.566933 3.940284 3.692936 6.404347 2.762339 2.176088 1.100620 3.704132 3.477637 5.012140 3.490363 4.660186 6.222907 2.467846 1.802204 0.000000 2.926648 2.844745 3.921807 3.237622 7.252589 1.021701 2.138338 2.872387 4.490395 2.821685 5.266390 2.104135 2.619049 6.684636 2.974866 3.860513 3.231523 0.000000 2.477742 5.588222 3.868954 6.972408 2.780459 5.283084 4.349169 3.105040 1.101688 4.385632 2.183217 6.534273 7.592870 2.795465 5.062296 2.641543 3.695952 5.217007 0.000000 2.480723 4.148721 2.445652 6.447269 2.968788 4.604409 3.634110 2.988178 1.100720 3.105914 2.196375 5.941918 7.006559 2.892888 4.454015 2.619793 3.966408 4.486781 1.792700 0.000000 3.011250 5.311650 4.507696 7.777753 3.183964 5.545474 5.181625 4.596942 2.195792 4.760519 1.110271 6.917891 7.536345 2.141530 6.231378 4.701692 5.394909 4.955626 3.111670 2.538485 0.000000 2.911859 6.431399 5.393468 8.123366 3.141253 6.016279 5.631779 4.609899 2.194746 5.625421 1.112129 7.324306 7.957832 2.132049 6.614145 4.685068 5.127328 5.507442 2.579495 3.118056 1.765609 0.000000 5.826012 5.464194 6.836809 2.739707 10.477996 3.222211 4.508844 5.255116 7.612477 5.636361 8.467499 2.152926 1.103045 9.935645 4.526709 6.265072 4.899244 3.442826 8.099634 7.719482 8.256183 8.483274 0.000000 6.178082 4.568581 6.400430 2.795465 10.530124 3.161807 4.444346 5.597951 7.775590 5.150347 8.598034 2.151075 1.103953 10.004056 4.475144 6.531727 5.570237 3.335488 8.417551 7.660093 8.218455 8.805020 1.776797 0.000000 4.943947 4.488169 6.055282 3.365743 9.451601 2.575535 4.035591 4.838543 6.673431 4.852106 7.314877 2.207035 1.103366 8.787860 4.452499 5.891460 4.804263 2.281292 7.354790 6.756964 6.925627 7.374445 1.797320 1.795131 0.000000 5.016790 7.496557 6.197432 10.007273 2.065699 7.878686 7.289638 6.451137 3.553753 6.799207 2.229583 9.257679 9.971012 1.121381 8.237154 6.229795 7.180052 7.384255 3.853857 3.909861 2.503662 2.529590 10.639047 10.685372 9.387641 0.000000 4.862262 0.996183 2.389500 4.942181 6.903710 3.690514 3.300879 4.444497 5.087079 1.959669 5.870918 4.512984 5.383589 6.712892 3.746052 4.627386 5.378685 3.752291 5.889631 4.273744 5.408336 6.706502 6.415044 5.404249 5.373941 7.438439 0.000000 C8H13NO4S 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 0 206.15489999999988 AuxInfo=1/0/N:13,11,14,9,8,12,7,10,6,5,4,2,3,1/CRV:3.3,6.3,8.3,10.1,11.1,13.1/rA:27SOO1O1O1NCCCC3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s1;s2s3s7;s9;s4s6;s12;s5s11;s7;s8;s8;s6;s9;s9;s11;s11;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1912471 0.2528893 0.2316083 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= 6555 NPrTT= 32717 LenC2= 5792 LenP2D= 18647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.67D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1065.08610226750 -1064.79594120834 0.290161059153 -1065.32157610792 -0.525634899578 -1065.36742047397 -0.045844366045 -1065.45698404370 -0.089563569732 -1065.46940956065 -0.012425516954 -1065.47172476714 -0.002315206488 -1065.47182921767 -0.000104450528 -1065.47185034085 -0.000021123183 -1065.47185320726 -0.000002866410 -1065.47193096845 -0.000077761186 -1065.47193095572 0.000000012721 -1065.47193105930 -0.000000103576 -1065.47193119203 -0.000000132730 -1065.47193121635 -0.000000024319 -1065.47193121733 -0.000000000984 -1065.47193121743 -0.000000000094 -1065.47193121746 -0.000000000035 -1065.47193121743 0.000000000032 -1065.47193122 19 1.061354481115e+03 -4.507393590692e+03 1.381054678157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 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= 8.01D-15 1.19D-09 XBig12= 2.15D+02 6.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.01D-15 1.19D-09 XBig12= 1.10D+02 3.78D+00. 81 vectors produced by pass 2 Test12= 8.01D-15 1.19D-09 XBig12= 1.91D-01 5.13D-02. 81 vectors produced by pass 3 Test12= 8.01D-15 1.19D-09 XBig12= 1.54D-04 1.26D-03. 55 vectors produced by pass 4 Test12= 8.01D-15 1.19D-09 XBig12= 2.33D-08 1.84D-05. 7 vectors produced by pass 5 Test12= 8.01D-15 1.19D-09 XBig12= 2.23D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.19D-09 XBig12= 5.56D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.369 -10.335 101.545 -2.543 -8.080 102.749 261.594 -23.155 173.675 -5.025 -35.326 196.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.400S 2017-07-15T13:04:49.000+02:00 -88.08739 -18.82915 -18.78470 -18.77923 -18.73807 -14.03775 -10.05580 -10.01028 -10.00255 -9.97553 -9.94258 -9.93307 -9.92964 -9.90851 -7.68819 -5.71158 -5.70684 -5.69719 -1.03655 -0.97082 -0.95537 -0.95301 -0.86067 -0.75543 -0.73166 -0.68793 -0.66181 -0.62451 -0.58016 -0.55427 -0.53942 -0.51300 -0.49999 -0.44621 -0.44165 -0.43673 -0.43303 -0.42701 -0.41038 -0.39855 -0.39019 -0.38796 -0.37518 -0.36500 -0.35889 -0.35032 -0.34903 -0.34479 -0.32639 -0.32277 -0.31841 -0.29265 -0.28288 -0.25871 -0.22493 -0.21781 -0.21249 -0.20161 -0.08556 -0.07122 -0.02920 -0.00659 0.00365 0.02266 0.06023 0.07732 0.09330 0.10151 0.10386 0.11563 0.12179 0.13109 0.14121 0.14318 0.14616 0.15145 0.16280 0.16740 0.17417 0.17814 0.19452 0.19814 0.20331 0.21661 0.22572 0.24544 0.25077 0.25572 0.26346 0.27362 0.28666 0.29187 0.30493 0.31803 0.32648 0.33706 0.34547 0.35257 0.37031 0.37555 0.37962 0.38438 0.40353 0.42141 0.43347 0.45667 0.46923 0.47353 0.49250 0.49950 0.52391 0.53518 0.55613 0.58197 0.59992 0.62094 0.63946 0.64181 0.65474 0.67065 0.70177 0.73203 0.74343 0.75196 0.76792 0.79494 0.80184 0.81588 0.82260 0.83166 0.85872 0.86590 0.87987 0.91340 0.93555 0.94802 0.96640 0.99916 1.02654 1.04447 1.05476 1.06166 1.09854 1.10239 1.11224 1.14465 1.15193 1.21168 1.22447 1.26799 1.31680 1.43179 1.58438 1.60200 1.64014 1.71681 5.15070 5.16500 5.27943 7.40688 22.35701 22.39828 22.40285 22.53110 22.53737 22.60132 22.61173 22.63577 31.46903 41.43310 41.47982 41.52063 41.54613 191.64635 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 C C C C C C C C H H H H H H H H H H H H H 0.110082 -0.395071 -0.239236 -0.276233 -0.190587 -0.364079 -0.104106 -0.677980 -0.643269 0.173837 -0.405508 0.277298 -0.769544 -0.048764 0.304242 0.289728 0.284727 0.316833 0.275002 0.305941 0.243570 0.243996 0.255468 0.256332 0.214754 0.177337 0.385228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O N C C C C C C C C 0.110082 -0.009843 -0.239236 -0.276233 -0.190587 -0.047246 0.200137 -0.103525 -0.062326 0.173837 0.082058 0.277298 -0.042990 0.128573 0.00000 -1.15752279e-01 -8.14887723e-01 1.72221509e+00 1.69369177e+02 -1.03349967e+01 1.01544932e+02 -2.54312175e+00 -8.08041965e+00 1.02749069e+02 -5.0247 -0.0027 -0.0016 0.0001 11.0294 12.3254 22.8172 29.4639 34.9121 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 21.4979 29.4244 34.8399 39.4896 51.5253 73.4306 95.6030 102.5994 110.6695 123.4266 170.7420 196.2383 209.7659 250.8311 293.4243 351.5615 356.3317 445.9723 509.5208 514.0679 586.1987 590.8091 598.6863 612.9505 630.9941 655.2229 678.4483 702.9585 769.5836 801.0751 842.7727 888.8003 913.1614 951.7380 985.8303 1007.3664 1014.6459 1043.2200 1073.7147 1083.2667 1136.8593 1147.2268 1203.4201 1228.4936 1247.4128 1253.7443 1264.3577 1289.7539 1301.5123 1325.6675 1331.9369 1376.2358 1389.5596 1423.4856 1432.0731 1450.9895 1463.5822 1467.8344 1477.2767 1615.2852 1645.4396 1647.9532 2864.7935 2942.9633 2961.2804 2999.4335 3007.6741 3043.5079 3052.9977 3098.6518 3106.2673 3121.5743 3131.5352 3510.1268 3551.0959 8.8341 4.3242 4.0077 6.2209 7.9951 2.2169 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