Gaussian 09 GINC-KIMIK2075 CBGUSER 000225772 EM64L-G09RevD.01 9-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 206.15489999999988 0 1 AuxInfo=1/0/N:11,12,13,9,8,10,7,14,6,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1OO1NC3C3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s1;s9;s10s12;s4s5s10;s6;s8;s9;s11;s11;s11;s13;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6254.inp" -scrdir="/scratch/" chk=000225772.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 2 3 6 11 14 23 14 7 15 8 9 10 16 12 17 13 14 18 19 20 13 22 21 1.4434 1.438 1.7359 1.7384 1.3784 0.9959 1.2095 1.414 1.0304 1.4077 1.4166 1.4 1.0957 1.3917 1.0885 1.3978 1.487 1.1041 1.1017 1.1022 1.4004 1.0911 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 14 1 1 7 6 6 8 7 7 10 7 7 12 8 8 13 1 1 1 18 18 19 9 9 13 10 10 12 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 6 11 6 11 11 23 7 15 15 8 9 9 10 16 16 12 17 17 13 14 14 18 19 20 19 20 20 13 22 22 12 21 21 5 10 10 121.1902 102.3237 110.2842 108.8492 109.1213 103.4523 112.1517 125.9052 117.8683 115.3123 121.4901 118.7671 119.7069 118.9923 121.9991 118.9626 120.0071 120.1616 119.8311 121.5863 117.5956 120.8139 112.8208 114.6633 113.0578 104.6454 105.5385 105.2444 120.6846 119.727 119.5884 119.0025 120.1584 120.835 119.3175 111.2717 129.4068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 2 3 3 3 6 6 6 23 23 1 1 15 15 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 8 8 14 14 8 8 13 13 9 9 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 7 15 7 15 7 15 18 19 20 18 19 20 18 19 20 5 10 8 9 8 9 10 16 10 16 12 17 12 17 13 14 13 14 13 22 13 22 12 21 12 21 4 5 4 5 10 21 10 21 -171.5858 -3.083 -42.1867 126.3161 73.7612 -117.736 117.4079 -122.9185 -2.2609 -18.0308 101.6427 -137.6996 -133.7856 -14.112 106.5456 1.1526 -179.512 -2.4169 179.7707 -171.177 11.0106 -176.1132 6.3811 1.679 -175.8267 176.927 -3.2177 -0.9253 178.93 -1.3032 177.9567 176.2792 -4.4609 -0.2521 179.7313 179.8922 -0.1245 0.1413 -179.1231 -179.095 1.6406 159.0123 -21.7376 -21.7217 157.5283 0.6463 179.9057 -179.337 -0.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5167 LenP2D= 17263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.53D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00143 0.00569 0.00740 0.01594 0.01776 0.01891 0.01975 0.01986 0.02050 0.02082 0.02100 0.02125 0.02150 0.02235 0.05113 0.06284 0.06919 0.06947 0.08184 0.09242 0.11725 0.12317 0.13739 0.15384 0.15946 0.15995 0.15999 0.16017 0.16107 0.16235 0.16664 0.21888 0.22347 0.23526 0.23663 0.23982 0.24946 0.25003 0.25142 0.25709 0.26679 0.33263 0.33441 0.33552 0.34245 0.34688 0.34716 0.34858 0.35067 0.40381 0.41492 0.42824 0.43476 0.44409 0.45208 0.45998 0.46861 0.48990 0.49778 0.70389 0.98453 0.99920 RFO step: Lambda=-1.92566710D-07. 1 2 3 0.00210578 0.00000273 0.00000000 0.00000488 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.08175 3.07283 3.80130 3.59109 2.65163 1.87954 2.37000 2.68863 1.96718 2.67966 2.69420 2.66933 2.06770 2.66418 2.07347 2.68347 2.81451 2.07673 2.07419 2.07402 2.66732 2.06876 2.06533 2.12863 1.86183 1.89166 1.92117 1.89100 1.72718 1.89906 1.99399 1.73750 1.95766 2.07491 2.12626 2.08139 2.09607 2.10790 2.07913 2.09987 2.08659 2.09670 2.10231 2.05305 2.12774 1.84482 1.85572 1.85422 1.96597 1.96909 1.96235 2.10080 2.08894 2.09329 2.08533 2.08332 2.11452 2.12434 1.96313 2.19570 -2.17667 -0.08758 0.16644 2.25553 2.14536 -2.04874 1.15635 -3.03358 -0.93977 -1.18691 0.90634 3.00016 3.09381 -1.09611 0.99770 0.00797 -3.13620 -1.27608 1.90374 3.04651 -0.05686 -3.09486 0.03248 0.00950 3.13684 3.06945 -0.06448 -0.03378 3.11548 0.01125 3.13964 -3.11632 0.01207 0.03741 -3.12345 -3.11189 0.01043 -0.00796 3.13643 -3.13577 0.00862 3.12148 -0.02281 -0.03352 3.10537 -0.01639 3.12235 -3.13867 0.00008 0.00009 0.00008 -0.00012 -0.00008 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00005 0.00003 -0.00052 -0.00016 0.00001 0.00002 0.00011 0.00031 0.00007 -0.00011 -0.00010 0.00007 0.00000 0.00001 -0.00002 -0.00002 -0.00012 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00010 -0.00009 0.00014 -0.00004 0.00014 -0.00005 -0.00004 -0.00047 -0.00008 -0.00026 -0.00029 0.00013 0.00018 -0.00009 0.00002 0.00006 -0.00008 0.00005 0.00003 -0.00005 0.00007 -0.00003 0.00014 0.00011 -0.00006 0.00007 -0.00008 -0.00016 -0.00003 0.00003 0.00000 0.00007 -0.00002 -0.00006 -0.00011 0.00007 0.00004 0.00309 0.00252 0.00282 0.00225 0.00300 0.00243 0.00225 0.00247 0.00230 0.00217 0.00239 0.00222 0.00217 0.00238 0.00222 -0.00027 -0.00009 -0.00125 -0.00156 -0.00070 -0.00101 -0.00056 -0.00068 -0.00026 -0.00038 0.00046 0.00039 0.00017 0.00010 0.00010 0.00001 0.00022 0.00012 0.00009 0.00002 0.00016 0.00010 0.00016 0.00014 0.00025 0.00024 -0.00133 -0.00114 -0.00142 -0.00124 -0.00025 -0.00023 -0.00019 -0.00017 0.00007 0.00004 -0.00117 -0.00001 -0.00002 -0.00001 -0.00004 -0.00009 -0.00009 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 -0.00008 -0.00013 -0.00005 0.00011 -0.00001 0.00059 0.00045 0.00032 0.00013 -0.00011 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00004 -0.00008 0.00009 0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00006 -0.00004 -0.00002 -0.00039 0.00054 -0.00033 0.00060 -0.00038 0.00055 -0.00018 -0.00021 -0.00018 -0.00015 -0.00018 -0.00015 -0.00004 -0.00007 -0.00004 0.00010 0.00001 0.00133 0.00152 0.00017 0.00037 0.00034 0.00042 0.00015 0.00023 -0.00029 -0.00014 -0.00009 0.00005 -0.00013 -0.00013 -0.00021 -0.00020 0.00002 0.00002 -0.00013 -0.00013 0.00005 -0.00004 0.00005 -0.00004 0.00035 0.00025 0.00035 0.00025 0.00000 0.00009 0.00000 0.00009 0.00011 0.00007 -0.00169 -0.00016 -0.00001 0.00001 0.00006 0.00021 -0.00002 -0.00009 -0.00010 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00008 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00005 -0.00016 0.00011 0.00007 -0.00006 0.00012 0.00038 0.00006 -0.00017 0.00002 0.00015 -0.00008 0.00001 0.00007 -0.00009 0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00010 0.00003 0.00002 0.00010 -0.00009 -0.00014 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00005 0.00004 0.00001 0.00270 0.00306 0.00250 0.00287 0.00261 0.00297 0.00208 0.00225 0.00212 0.00203 0.00220 0.00207 0.00214 0.00231 0.00218 -0.00016 -0.00008 0.00007 -0.00004 -0.00053 -0.00064 -0.00021 -0.00026 -0.00011 -0.00015 0.00018 0.00025 0.00007 0.00015 -0.00003 -0.00012 0.00001 -0.00008 0.00010 0.00004 0.00003 -0.00003 0.00021 0.00010 0.00030 0.00020 -0.00098 -0.00089 -0.00107 -0.00098 -0.00025 -0.00014 -0.00018 -0.00008 3.08187 3.07290 3.79961 3.59093 2.65162 1.87955 2.37006 2.68884 1.96716 2.67958 2.69411 2.66937 2.06769 2.66420 2.07346 2.68344 2.81442 2.07671 2.07417 2.07404 2.66731 2.06876 2.06534 2.12857 1.86184 1.89171 1.92101 1.89111 1.72725 1.89900 1.99412 1.73788 1.95772 2.07475 2.12628 2.08154 2.09600 2.10790 2.07920 2.09979 2.08665 2.09672 2.10229 2.05309 2.12772 1.84492 1.85575 1.85424 1.96606 1.96900 1.96222 2.10079 2.08895 2.09328 2.08537 2.08332 2.11449 2.12430 1.96317 2.19572 -2.17398 -0.08453 0.16894 2.25839 2.14796 -2.04577 1.15842 -3.03133 -0.93765 -1.18489 0.90855 3.00223 3.09595 -1.09380 0.99988 0.00781 -3.13628 -1.27601 1.90370 3.04598 -0.05750 -3.09508 0.03222 0.00939 3.13669 3.06962 -0.06423 -0.03371 3.11563 0.01122 3.13952 -3.11631 0.01199 0.03751 -3.12341 -3.11186 0.01040 -0.00775 3.13653 -3.13547 0.00881 3.12050 -0.02370 -0.03459 3.10439 -0.01664 3.12221 -3.13885 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000021 0.008857 0.002106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.216238e-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 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 2 3 6 11 14 23 14 7 15 8 9 10 16 12 17 13 14 18 19 20 13 22 21 1.6308 1.6261 2.0116 1.9003 1.4032 0.9946 1.2541 1.4228 1.041 1.418 1.4257 1.4126 1.0942 1.4098 1.0972 1.42 1.4894 1.099 1.0976 1.0975 1.4115 1.0947 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 14 1 1 7 6 6 8 7 7 10 7 7 12 8 8 13 1 1 1 18 18 19 9 9 13 10 10 12 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 6 11 6 11 11 23 7 15 15 8 9 9 10 16 16 12 17 17 13 14 14 18 19 20 19 20 20 13 22 22 12 21 21 5 10 10 121.9616 106.6747 108.3839 110.0747 108.3465 98.9603 108.808 114.2474 99.5517 112.1656 118.8838 121.8258 119.2547 120.096 120.7735 119.1255 120.3138 119.5527 120.132 120.4538 117.6314 121.9104 105.7004 106.3251 106.2388 112.6415 112.8204 112.4345 120.3669 119.6873 119.9366 119.4808 119.3657 121.1533 121.716 112.4793 125.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 2 3 3 3 6 6 6 23 23 1 1 15 15 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 8 8 14 14 8 8 13 13 9 9 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 7 15 7 15 7 15 18 19 20 18 19 20 18 19 20 5 10 8 9 8 9 10 16 10 16 12 17 12 17 13 14 13 14 13 22 13 22 12 21 12 21 4 5 4 5 10 21 10 -124.7141 -5.0182 9.5363 129.2322 122.9198 -117.3842 66.2538 -173.8113 -53.8447 -68.0052 51.9297 171.8963 177.2624 -62.8027 57.1638 0.4566 -179.6909 -73.1138 109.0764 174.5519 -3.2579 -177.3226 1.8607 0.5445 179.7278 175.8664 -3.6944 -1.9355 178.5037 0.6445 179.888 -178.5522 0.6913 2.1434 -178.9606 -178.2983 0.5976 -0.4559 179.7041 -179.6664 0.4937 178.8478 -1.307 -1.9205 177.9247 -0.9393 178.8977 -179.8325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.15489999999988 AuxInfo=1/0/N:11,12,13,9,8,10,7,14,6,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1OO1NC3C3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s1;s9;s10s12;s4s5s10;s6;s8;s9;s11;s11;s11;s13;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443376 0.000000 1.437989 2.510166 0.000000 6.678126 8.059083 6.123309 0.000000 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3.920280 5.588829 2.178210 3.441697 5.408921 2.378148 4.361268 0.000000 2.439098 3.090429 3.101596 8.288478 6.516057 3.946164 4.950349 5.094760 6.181191 6.396706 1.098959 7.295668 7.394795 6.938317 4.430824 4.463869 6.430247 0.000000 2.447159 3.763176 2.981407 6.812700 4.933765 3.083141 3.856001 3.690300 5.246225 4.986898 1.097615 6.225950 6.127098 5.419836 3.883064 2.881812 5.727444 1.827891 0.000000 2.445865 2.998004 3.755799 8.182302 6.501635 3.023412 4.287906 4.674060 5.503097 6.080499 1.097523 6.736634 6.989487 6.807321 3.372285 4.148686 5.652321 1.829714 1.824494 0.000000 6.488369 7.602671 5.913582 2.413076 4.013910 5.357485 3.936183 3.442205 3.444334 2.175572 7.591409 2.186984 1.092928 2.760932 5.845374 4.333649 4.352948 8.395356 7.102423 8.049613 0.000000 5.955398 6.586886 5.799885 4.835414 5.850590 4.655589 3.449280 3.925384 2.171369 3.439671 7.412309 1.094743 2.175547 4.715063 4.683745 5.019275 2.502837 8.248912 7.264104 7.664758 2.523247 0.000000 7.607987 9.097587 6.736701 0.994611 2.386465 6.880372 5.691093 4.434638 5.989930 3.260518 8.068122 5.180250 3.769433 1.964193 7.724751 4.582962 7.070792 8.724315 7.221810 8.708987 3.375236 5.826153 0.000000 1.0803162 0.3312982 0.2773926 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5101 LenP2D= 16854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.78D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.25576616669 -1062.15644630590 0.099319860796 -1062.63761977501 -0.481173469112 -1062.64961091910 -0.011991144086 -1062.81985893713 -0.170248018030 -1062.83195132601 -0.012092388878 -1062.83541705279 -0.003465726788 -1062.83590580791 -0.000488755118 -1062.83594178313 -0.000035975220 -1062.83594398915 -0.000002206014 -1062.83589766271 0.000046326436 -1062.83589704785 0.000000614855 -1062.83589792244 -0.000000874585 -1062.83589795819 -0.000000035754 -1062.83589797453 -0.000000016338 -1062.83589797591 -0.000000001379 -1062.83589797596 -0.000000000049 -1062.83589797599 -0.000000000027 -1062.83589797598 0.000000000001 -1062.83589798 19 1.060561447178e+03 -4.540793911645e+03 1.397498655381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.23404086e-01 -1.46203168e+00 -9.92649674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.052200496 -0.087904675 -0.072370580 -0.170384839 -0.047175971 0.066753319 0.090196607 0.161949942 0.063716541 0.028154184 -0.009033254 0.010259590 -0.037254084 0.050350229 -0.035638722 0.027856927 -0.038738742 0.010816809 -0.010409507 0.002285642 -0.001805823 -0.005159373 0.005596402 -0.003374326 -0.007870369 0.000305119 0.001783525 0.003201939 0.011152055 -0.005247509 0.000072025 0.002326635 -0.088488629 0.008285758 -0.006607173 0.001515512 0.012061176 -0.006337940 0.001111992 0.020992889 -0.037369728 0.025624511 -0.006218875 0.009441166 -0.004058703 0.001256237 -0.001435483 -0.000394019 -0.003852321 -0.003931491 0.001730841 0.000102360 0.002365486 0.010028126 0.003275449 -0.002018477 0.008557150 -0.002606580 -0.002152692 0.010070871 0.000695114 0.000708467 -0.000345021 0.000762905 -0.002576685 0.000659692 -0.005358119 -0.001198833 -0.000905147 0.170384839 0.039920972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.91834569257 -1062.92045738483 -0.002111692261 -1062.92018982394 0.000267560885 -1062.92049413031 -0.000304306368 -1062.92049712426 -0.000002993946 -1062.92050183355 -0.000004709297 -1062.92065380578 -0.000151972230 -1062.92065380532 0.000000000466 -1062.92065382090 -0.000000015578 -1062.92065396585 -0.000000144954 -1062.92065401653 -0.000000050678 -1062.92065401787 -0.000000001337 -1062.92065401816 -0.000000000295 -1062.92065401820 -0.000000000045 -1062.92065401821 -0.000000000006 -1062.92065402 15 1.058836103349e+03 -4.453189611911e+03 1.355383131011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.300172 -18.819204 -18.781876 -18.779482 -18.773914 -14.050292 -10.047511 -9.972009 -9.961224 -9.945839 -9.938863 -9.934336 -9.933360 -9.932973 -7.892165 -5.912304 -5.910252 -5.908930 -1.024499 -0.981936 -0.943750 -0.892763 -0.861557 -0.794320 -0.727996 -0.717100 -0.687831 -0.622052 -0.601827 -0.565452 -0.555859 -0.501016 -0.469724 -0.462376 -0.448356 -0.439754 -0.435589 -0.422014 -0.412281 -0.409675 -0.405936 -0.402796 -0.390475 -0.357803 -0.351505 -0.348586 -0.333378 -0.286932 -0.284256 -0.280116 -0.259104 -0.256973 -0.253460 -0.249181 -0.243415 -0.218265 -0.129686 -0.101072 -0.061216 -0.044587 -0.023196 -0.007292 0.008134 0.031826 0.051174 0.076545 0.085494 0.093424 0.115843 0.124600 0.134821 0.140487 0.148964 0.159874 0.175203 0.181467 0.202116 0.220171 0.225951 0.231451 0.244509 0.247564 0.262270 0.269932 0.277389 0.288792 0.313799 0.319887 0.339446 0.352995 0.355275 0.361816 0.370977 0.373024 0.385928 0.392590 0.414327 0.422006 0.426765 0.452620 0.460929 0.466139 0.479403 0.509559 0.523248 0.561151 0.573774 0.591826 0.597577 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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 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 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 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 0.74110 1.22729 0.97839 1.00521 1.16203 0.56378 1.79654 1.79692 1.79649 0.20901 0.20968 0.20954 0.69496 0.69164 0.68940 0.36517 0.44441 0.44253 1.13289 0.85890 0.98097 1.01831 0.96143 1.13695 1.15316 0.36756 0.47139 0.45877 1.13289 0.85888 0.98332 1.02031 1.06158 1.00182 1.18627 0.40733 0.38772 0.47301 1.13236 0.85938 0.95264 0.89253 1.02163 1.19198 1.23267 0.25527 0.42686 0.47281 1.13254 0.85915 0.97625 0.85876 1.26809 1.07110 1.03353 0.44133 0.30382 0.30267 1.15983 0.83033 0.86536 0.92068 0.91499 0.87401 1.11095 0.15546 0.23995 0.49011 1.17439 0.81408 0.76593 0.32923 0.82479 0.89118 0.85696 -0.08025 0.02543 0.00184 1.17439 0.81391 0.75644 0.57401 0.91143 0.86579 0.82831 0.12348 0.17789 0.20155 1.17442 0.81406 0.75662 0.55040 0.92933 0.86235 0.80980 0.11446 0.18597 0.16289 1.17434 0.81398 0.75718 0.43380 0.91186 0.85653 0.84710 -0.14581 0.02068 0.05735 1.17432 0.81423 0.73930 0.78752 0.94810 0.94360 0.79382 0.20577 0.20163 0.11689 1.17441 0.81413 0.75727 0.51641 0.90906 0.86624 0.83356 -0.03451 0.14757 0.19668 1.17441 0.81402 0.75619 0.57533 0.95768 0.83790 0.80560 0.18088 0.09598 0.13918 1.17464 0.81387 0.80808 0.23134 0.80469 0.84053 0.79502 0.10803 0.15149 0.14845 0.49291 0.20909 0.50819 0.21696 0.51294 0.24998 0.50078 0.21250 0.50091 0.21882 0.50075 0.21952 0.51065 0.20925 0.51421 0.24802 0.47154 0.14098 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 S O O O O N C C C C C C C C H H H H H H H H H 0.975915 -0.540320 -0.513133 -0.438144 -0.247241 -0.561664 0.396410 -0.427197 -0.360289 0.272998 -0.725190 -0.180819 -0.337168 0.123854 0.297998 0.274848 0.237075 0.286714 0.280265 0.279731 0.280101 0.237772 0.387485 0.00000 5.03698093e-01 -8.92528628e-01 -8.22975632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2803 -2.2686 -2.0918 3.3408 -80.6745 -84.3116 -94.1496 -1.6860 14.8629 -6.7189 5.7041 2.0670 -7.7710 -1.6860 14.8629 -6.7189 165.7967 48.1486 6.5144 24.5401 65.4614 -65.2157 34.8645 13.5588 18.9525 2.3523 -3395.9454 -848.3845 -574.6947 40.5932 300.0730 53.3785 126.9678 190.7487 171.6122 -644.2598 -691.8879 -237.4924 9.3092 76.7640 -15.1825 0 -1062.920654 9.905E-9 3.536E-5 4.2408324,1.5367344,-5.7775668,-1.2535067,11.0501677,-4.9953328 C01 [X(C8H9N1O4S1)] 0.5036981 -0.8925286 -0.8229756 @ 0.000061426 -0.000069116 -0.000192455 -0.000062155 -0.000040030 0.000048214 0.000065306 0.000055511 0.000024395 -0.000011793 -0.000003235 0.000002942 -0.000009077 0.000005589 -0.000001891 -0.000039791 0.000083591 0.000037177 -0.000013194 -0.000014715 0.000005301 0.000014139 -0.000011572 0.000013070 -0.000009209 0.000010647 0.000000670 -0.000001752 0.000013785 -0.000013613 0.000013012 -0.000021375 0.000099133 0.000006109 -0.000007854 -0.000021104 -0.000007955 -0.000005426 0.000008530 0.000023170 -0.000012831 0.000004661 -0.000006401 0.000016201 -0.000007031 -0.000010988 0.000008212 0.000010842 -0.000000150 -0.000003907 -0.000007340 -0.000001577 0.000009082 -0.000001999 -0.000001015 -0.000008099 0.000004323 -0.000003366 0.000012488 -0.000008917 0.000000643 -0.000005650 -0.000001631 0.000000669 -0.000005945 -0.000005935 -0.000006050 -0.000005352 0.000002658 206.15489999999988 AuxInfo=1/0/N:11,12,13,9,8,10,7,14,6,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1OO1NC3C3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s1;s9;s10s12;s4s5s10;s6;s8;s9;s11;s11;s11;s13;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000225772 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:11,12,13,9,8,10,7,14,6,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1OO1NC3C3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s1;s9;s10s12;s4s5s10;s6;s8;s9;s11;s11;s11;s13;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7379.inp" -scrdir="/scratch/" chk=000225772-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000043 0.068050 0.025349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.450713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.0496800866 166 384 166 56 56 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 23 23 23 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 0 206.15489999999988 AuxInfo=1/0/N:11,12,13,9,8,10,7,14,6,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1OO1NC3C3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s1;s9;s10s12;s4s5s10;s6;s8;s9;s11;s11;s11;s13;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630793 0.000000 1.626069 2.847989 0.000000 6.954270 8.382077 6.148391 0.000000 5.735188 7.326669 5.038339 2.322087 0.000000 2.011560 2.930602 2.989304 6.119945 5.171598 0.000000 2.901951 3.977235 3.171020 4.857717 4.305103 1.422761 0.000000 3.491399 4.895770 3.292742 3.698573 2.887828 2.446236 1.418017 0.000000 3.909960 4.615387 4.083332 5.044353 5.127279 2.489229 1.425712 2.453445 0.000000 4.765339 6.118981 4.267551 2.405258 2.444717 3.742114 2.452530 1.412550 2.823185 0.000000 1.900323 2.868009 2.863669 7.579169 5.859897 2.974617 4.026903 4.217653 5.306005 5.578286 0.000000 5.088482 5.907450 4.918241 4.189695 4.888147 3.770348 2.459531 2.830648 1.409823 2.445729 6.442039 0.000000 5.446204 6.559274 4.998241 2.778308 3.712285 4.264929 2.843384 2.458679 2.447829 1.420031 6.563948 1.411485 0.000000 5.714521 7.207571 5.012254 1.403181 1.254149 4.927332 3.795334 2.482932 4.311948 1.489374 6.209032 3.825749 2.543742 0.000000 2.413500 2.708058 3.590345 6.908119 6.146552 1.040989 2.055598 3.332641 2.579958 4.503596 3.535796 3.979843 4.766744 5.799856 0.000000 3.373071 4.930325 3.186974 4.040321 2.552079 2.682795 2.189912 1.094182 3.452997 2.167275 3.617475 3.924548 3.442797 2.660864 3.701837 0.000000 4.076600 4.384730 4.500175 6.114877 6.203041 2.729930 2.186257 3.446360 1.097233 3.920279 5.588829 2.178210 3.441697 5.408921 2.378149 4.361267 0.000000 2.439098 3.090429 3.101596 8.288478 6.516057 3.946164 4.950349 5.094760 6.181191 6.396706 1.098959 7.295668 7.394795 6.938317 4.430824 4.463869 6.430248 0.000000 2.447159 3.763175 2.981406 6.812700 4.933765 3.083140 3.856001 3.690300 5.246226 4.986898 1.097615 6.225950 6.127098 5.419837 3.883064 2.881812 5.727444 1.827890 0.000000 2.445865 2.998004 3.755799 8.182303 6.501635 3.023412 4.287906 4.674061 5.503097 6.080499 1.097523 6.736634 6.989487 6.807321 3.372285 4.148687 5.652321 1.829713 1.824494 0.000000 6.488369 7.602671 5.913582 2.413076 4.013911 5.357485 3.936182 3.442204 3.444333 2.175572 7.591409 2.186984 1.092927 2.760932 5.845374 4.333649 4.352947 8.395356 7.102423 8.049613 0.000000 5.955399 6.586886 5.799884 4.835414 5.850590 4.655589 3.449280 3.925383 2.171368 3.439670 7.412309 1.094743 2.175547 4.715063 4.683745 5.019275 2.502837 8.248912 7.264103 7.664757 2.523247 0.000000 7.607987 9.097587 6.736701 0.994610 2.386465 6.880371 5.691092 4.434637 5.989930 3.260518 8.068121 5.180249 3.769432 1.964192 7.724751 4.582962 7.070792 8.724315 7.221810 8.708987 3.375236 5.826153 0.000000 C8H9NO4S 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 0 206.15489999999988 AuxInfo=1/0/N:11,12,13,9,8,10,7,14,6,4,5,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1OO1NC3C3C3C3CC3C3C3HHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s7;s8;s1;s9;s10s12;s4s5s10;s6;s8;s9;s11;s11;s11;s13;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0803161 0.3312981 0.2773925 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= 5671 NPrTT= 28761 LenC2= 5101 LenP2D= 16854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.78D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.29201879724 -1061.83294479053 0.459074006704 -1062.31244487871 -0.479500088174 -1062.48275524032 -0.170310361611 -1062.80431601942 -0.321560779105 -1062.82622234288 -0.021906323462 -1062.91207760437 -0.085855261490 -1062.91749036167 -0.005412757299 -1062.92011570022 -0.002625338542 -1062.92056065296 -0.000444952743 -1062.92059732730 -0.000036674339 -1062.92060203041 -0.000004703115 -1062.92063534909 -0.000033318678 -1062.92063478064 0.000000568454 -1062.92063542312 -0.000000642481 -1062.92063550136 -0.000000078244 -1062.92063554699 -0.000000045632 -1062.92063555782 -0.000000010829 -1062.92063555839 -0.000000000568 -1062.92063555844 -0.000000000055 -1062.92063555842 0.000000000024 -1062.92063556 21 1.058836274723e+03 -4.453189984966e+03 1.355383394598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 7.93D+02 2.18D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 3.74D+02 4.47D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 1.81D+00 2.50D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 1.45D-03 4.86D-03. 59 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 5.20D-07 1.42D-04. 9 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 5.66D-11 7.62D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 4.99D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.218 -9.846 148.902 -8.716 3.525 80.239 471.114 -10.621 333.498 -16.999 -6.465 186.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.900S Sat Dec 9 10:46:50 2017 -88.30017 -18.81920 -18.78188 -18.77948 -18.77391 -14.05029 -10.04751 -9.97200 -9.96122 -9.94583 -9.93886 -9.93433 -9.93335 -9.93297 -7.89216 -5.91230 -5.91025 -5.90893 -1.02450 -0.98194 -0.94375 -0.89276 -0.86156 -0.79432 -0.72799 -0.71710 -0.68783 -0.62205 -0.60183 -0.56545 -0.55586 -0.50101 -0.46972 -0.46237 -0.44835 -0.43975 -0.43559 -0.42201 -0.41228 -0.40967 -0.40593 -0.40279 -0.39047 -0.35780 -0.35150 -0.34858 -0.33337 -0.28693 -0.28425 -0.28011 -0.25911 -0.25697 -0.25346 -0.24918 -0.24341 -0.21826 -0.12968 -0.10107 -0.06121 -0.04458 -0.02318 -0.00729 0.00812 0.03183 0.05118 0.07655 0.08550 0.09344 0.11584 0.12460 0.13483 0.14049 0.14898 0.15988 0.17524 0.18148 0.20213 0.22018 0.22596 0.23146 0.24460 0.24761 0.26229 0.26993 0.27750 0.28882 0.31384 0.31988 0.33947 0.35303 0.35528 0.36182 0.37103 0.37308 0.38596 0.39259 0.41435 0.42201 0.42681 0.45262 0.46093 0.46612 0.47942 0.50957 0.52324 0.56115 0.57377 0.59179 0.59759 0.60064 0.62234 0.63543 0.64389 0.65786 0.66994 0.68074 0.69809 0.72687 0.73407 0.75856 0.76450 0.79020 0.80382 0.80843 0.81806 0.83066 0.83271 0.87100 0.89055 0.93303 0.95993 0.96820 0.99939 1.01242 1.03786 1.06238 1.07839 1.09960 1.11975 1.15296 1.26091 1.29172 1.35418 1.37728 1.46223 1.52540 1.57404 1.71163 5.04946 5.05405 5.08201 7.25563 22.23909 22.45997 22.49730 22.53352 22.56758 22.62971 22.67677 22.75254 31.48547 41.39184 41.41468 41.45146 41.53374 191.47732 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 S O O O O N C C C C C C C C H H H H H H H H H 0.975891 -0.540316 -0.513140 -0.438169 -0.247266 -0.561728 0.396562 -0.427068 -0.360439 0.273034 -0.725156 -0.180770 -0.337210 0.123917 0.297990 0.274800 0.237068 0.286705 0.280265 0.279725 0.280101 0.237739 0.387466 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 0.975891 -0.540316 -0.513140 -0.050703 -0.247266 -0.263738 0.396562 -0.152268 -0.123370 0.273034 0.121539 0.056969 -0.057110 0.123917 0.00000 -6.00585072e-01 3.45467801e-01 -1.11686331e+00 2.16217890e+02 -9.84619901e+00 1.48901511e+02 -8.71603112e+00 3.52490911e+00 8.02385705e+01 -9.0375 -6.7321 -0.0004 0.0015 0.0017 3.4479 23.7884 37.9318 50.8500 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 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 22.5749 37.7972 50.8404 73.6655 142.7052 151.7730 159.3880 172.5407 178.8640 207.4980 248.7413 300.2059 327.1457 360.2504 373.2413 410.0829 421.0494 493.9413 523.7688 553.6541 588.3116 593.6799 614.2490 682.6296 714.4404 731.0635 808.7987 814.0909 849.3003 896.4905 910.6261 928.3780 938.2921 982.5698 987.0744 995.4316 1026.7133 1044.7942 1093.7211 1129.0356 1183.0743 1221.3350 1231.4036 1304.8855 1315.3785 1324.2567 1399.6911 1413.6255 1415.2060 1451.3777 1466.5530 1577.2133 1609.8564 1645.8434 3037.5103 3128.5190 3156.4587 3168.5548 3185.7968 3186.1874 3194.3442 3338.9002 3533.5284 6.2287 5.8076 8.3403 7.9264 2.3599 4.4894 1.6284 4.5999 6.0835 4.5470 4.0354 6.2686 7.5611 7.1207 7.8727 4.8236 3.1011 4.6244 3.3721 5.0037 4.8237 4.6934 1.6264 2.1227 5.0133 4.8326 8.6542 1.5781 1.7056 4.3680 2.3844 1.4324 1.5656 1.4751 3.7962 1.3737 1.9164 2.5191 1.7098 1.5548 1.1025 1.9369 1.5897 1.3721 1.1618 2.5514 7.3724 1.0526 1.0545 2.7221 2.5605 6.3482 6.1675 8.8603 1.0248 1.0890 1.0933 1.0925 1.0964 1.1075 1.1076 1.0744 1.0642 0.0019 0.0049 0.0127 0.0253 0.0283 0.0609 0.0244 0.0807 0.1147 0.1153 0.1471 0.3329 0.4768 0.5445 0.6462 0.4779 0.3239 0.6647 0.5450 0.9037 0.9837 0.9746 0.3615 0.5828 1.5077 1.5218 3.3355 0.6162 0.7248 2.0683 1.1650 0.7274 0.8121 0.8391 2.1792 0.8020 1.1902 1.6201 1.2051 1.1677 0.9092 1.7023 1.4203 1.3765 1.1843 2.6362 8.5099 1.2394 1.2444 3.3784 3.2447 9.3043 9.4174 14.1408 5.5708 6.2800 6.4179 6.4621 6.5564 6.6245 6.6586 7.0569 7.8286 6.6137 1.8276 1.7666 0.3178 3.6483 4.6354 1.9910 0.7368 10.1037 2.4359 2.3755 7.3151 54.0404 3.7720 26.0868 28.3195 8.4404 21.8111 8.9894 22.8193 31.7083 59.7473 132.5950 5.4652 17.8200 46.3121 67.0051 17.2255 165.8772 9.7262 38.6237 0.6912 4.8937 26.8441 11.4498 0.7177 96.0470 173.9013 12.0308 118.5622 1.5696 14.3124 1.6910 31.2826 13.0852 100.1514 0.9548 10.6670 13.2025 29.5569 3.7926 23.0252 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