Gaussian 09 GINC-KIMIK2025 CBGUSER 000270872 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.16009999999994 0 1 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7230.inp" -scrdir="/scratch/" chk=000270872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 11 11 11 4 8 12 22 12 6 7 6 9 12 13 10 16 11 14 15 10 17 18 19 20 21 1.7557 1.8277 1.3798 0.9956 1.2108 1.3923 1.4037 1.4067 1.4004 1.4793 1.0929 1.3961 1.0926 1.5137 1.1062 1.1063 1.3997 1.0931 1.0901 1.0996 1.0996 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 6 6 6 9 4 4 5 4 4 10 1 1 1 11 11 14 5 5 10 7 7 9 8 8 8 19 19 20 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 22 6 7 7 9 12 12 5 13 13 10 16 16 11 14 15 14 15 15 10 17 17 9 18 18 19 20 21 20 21 21 3 5 5 105.6597 112.0533 123.7391 115.3996 120.8433 120.7423 117.7576 121.5 118.9773 122.1506 118.8715 119.6389 120.5342 119.8268 105.4814 110.3107 110.2661 111.601 111.4862 107.7183 119.4681 119.844 120.6879 120.3281 119.9179 119.7537 112.4315 112.3934 110.7405 107.2749 106.8127 106.8548 119.0234 111.6948 129.2818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 4 22 22 1 1 7 7 1 1 6 6 9 9 12 12 6 6 12 12 6 6 9 9 4 4 16 16 1 1 1 14 14 14 15 15 15 5 5 17 17 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 8 8 8 12 12 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 6 7 11 14 15 3 5 5 13 5 13 10 16 10 16 4 13 4 13 10 17 10 17 2 3 2 3 9 18 9 18 19 20 21 19 20 21 19 20 21 7 18 7 18 -17.1082 164.4252 -173.9596 -53.3064 65.5485 -0.1042 179.9686 -178.7107 1.009 -0.324 179.3956 178.4559 -1.6285 -0.0589 179.8567 0.4404 -179.2885 -179.6374 0.6337 -0.1718 179.8251 179.9089 -0.0941 -178.6714 1.4108 1.2502 -178.6677 0.3339 -179.8411 -179.5823 0.2428 -60.3355 60.8332 -179.7371 179.8593 -58.9719 60.4577 59.3533 -179.4779 -60.0482 -0.2187 179.9559 179.7843 -0.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4280 LenP2D= 14379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.81D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00579 0.01026 0.01149 0.01743 0.01886 0.01958 0.02028 0.02067 0.02087 0.02093 0.02118 0.02119 0.02253 0.05059 0.05264 0.05595 0.05801 0.06009 0.10900 0.13447 0.14715 0.15661 0.16000 0.16005 0.16009 0.16017 0.16059 0.16183 0.18869 0.21553 0.22105 0.23166 0.23805 0.24921 0.25046 0.25645 0.27033 0.27592 0.30768 0.32945 0.33008 0.33603 0.33723 0.33882 0.34035 0.34490 0.34529 0.34799 0.35895 0.38527 0.41413 0.43692 0.45099 0.45787 0.45806 0.47423 0.48747 0.49517 0.92243 RFO step: Lambda=-2.90205579D-08. 1 2 3 0.00150374 0.00000259 0.00000000 0.00000088 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.45943 3.58283 2.65449 1.87952 2.37361 2.66637 2.68723 2.68230 2.67688 2.81082 2.06676 2.66581 2.07118 2.90104 2.08483 2.08485 2.66845 2.06501 2.06943 2.08679 2.08668 2.08864 1.79257 1.89443 2.16473 2.03519 2.08326 2.10808 2.04726 2.12785 2.09315 2.13728 2.05275 2.10058 2.09022 2.09239 1.89130 1.88625 1.88771 1.94346 1.94306 1.91025 2.07625 2.08847 2.11847 2.10506 2.08286 2.09526 1.94486 1.94463 1.91299 1.89039 1.88436 1.88461 2.11770 1.96775 2.19774 -0.01003 3.13238 -3.13293 -1.02477 1.04172 -0.00049 3.14084 -3.14115 -0.00015 -0.00039 3.14061 3.14095 -0.00089 0.00013 3.14147 0.00026 -3.14077 3.14144 0.00041 0.00013 -3.14108 -3.14102 0.00096 3.14132 -0.00055 -0.00070 3.14062 0.00026 3.14127 -3.14107 -0.00006 -1.05531 1.05830 -3.14001 -3.12762 -1.01401 1.07086 1.01856 3.13217 -1.06615 -0.00039 -3.14140 3.14081 -0.00020 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 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 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00002 -0.00001 0.00000 0.00004 0.00005 0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00000 -0.00004 0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00011 -0.00001 -0.00005 0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00008 -0.00005 -0.00003 0.00193 0.00177 -0.00154 -0.00153 -0.00156 -0.00006 0.00006 -0.00010 -0.00008 0.00006 0.00008 0.00017 0.00024 0.00002 0.00009 -0.00009 -0.00011 -0.00006 -0.00008 0.00004 0.00002 0.00001 -0.00001 -0.00016 -0.00003 -0.00012 0.00001 -0.00007 0.00000 -0.00014 -0.00007 -0.00019 -0.00021 -0.00024 -0.00031 -0.00033 -0.00036 -0.00019 -0.00021 -0.00024 0.00004 -0.00003 0.00006 -0.00001 0.00002 -0.00022 0.00004 0.00004 -0.00002 0.00000 -0.00008 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00011 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00004 -0.00005 0.00008 0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00016 0.00007 -0.00011 -0.00015 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00007 0.00000 -0.00010 0.00002 0.00009 0.00007 -0.00024 0.00013 0.00011 0.00052 0.00058 -0.00055 -0.00055 -0.00044 0.00003 0.00005 0.00013 0.00018 0.00007 0.00012 -0.00008 -0.00010 -0.00002 -0.00005 -0.00004 -0.00008 0.00004 -0.00001 -0.00004 -0.00002 -0.00012 -0.00010 0.00019 0.00021 0.00026 0.00028 -0.00005 0.00002 -0.00003 0.00004 -0.00024 -0.00026 -0.00024 -0.00041 -0.00043 -0.00041 -0.00021 -0.00023 -0.00021 0.00008 0.00001 0.00007 0.00000 -0.00006 -0.00030 0.00006 0.00004 -0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00007 0.00000 -0.00003 0.00000 0.00012 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00004 0.00008 0.00013 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00006 0.00028 0.00006 -0.00016 -0.00013 -0.00009 -0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00009 0.00001 -0.00009 0.00001 0.00013 0.00003 -0.00015 0.00007 0.00008 0.00245 0.00235 -0.00209 -0.00208 -0.00200 -0.00003 0.00011 0.00003 0.00010 0.00012 0.00020 0.00009 0.00013 0.00000 0.00004 -0.00013 -0.00020 -0.00002 -0.00009 0.00001 0.00000 -0.00010 -0.00011 0.00003 0.00018 0.00014 0.00029 -0.00013 0.00001 -0.00017 -0.00003 -0.00044 -0.00047 -0.00048 -0.00072 -0.00076 -0.00077 -0.00040 -0.00044 -0.00045 0.00012 -0.00002 0.00013 -0.00001 3.45937 3.58253 2.65455 1.87956 2.37358 2.66641 2.68720 2.68226 2.67688 2.81089 2.06676 2.66579 2.07119 2.90116 2.08483 2.08487 2.66846 2.06497 2.06943 2.08675 2.08667 2.08860 1.79265 1.89456 2.16475 2.03523 2.08321 2.10807 2.04724 2.12788 2.09319 2.13723 2.05276 2.10060 2.09019 2.09240 1.89136 1.88653 1.88777 1.94330 1.94293 1.91016 2.07621 2.08852 2.11846 2.10509 2.08282 2.09527 1.94478 1.94464 1.91289 1.89040 1.88449 1.88465 2.11754 1.96782 2.19782 -0.00758 3.13473 -3.13502 -1.02685 1.03971 -0.00053 3.14095 -3.14113 -0.00005 -0.00027 3.14081 3.14105 -0.00076 0.00013 3.14151 0.00014 -3.14096 3.14141 0.00031 0.00013 -3.14108 -3.14113 0.00085 3.14135 -0.00037 -0.00056 3.14091 0.00014 3.14129 -3.14124 -0.00009 -1.05574 1.05783 -3.14050 -3.12834 -1.01477 1.07009 1.01816 3.13173 -1.06660 -0.00027 -3.14142 3.14093 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.006497 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.777271e-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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 11 11 11 4 8 12 22 12 6 7 6 9 12 13 10 16 11 14 15 10 17 18 19 20 21 1.8306 1.896 1.4047 0.9946 1.2561 1.411 1.422 1.4194 1.4165 1.4874 1.0937 1.4107 1.096 1.5352 1.1032 1.1033 1.4121 1.0928 1.0951 1.1043 1.1042 1.1053 -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 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 4 12 1 1 6 6 6 9 4 4 5 4 4 10 1 1 1 11 11 14 5 5 10 7 7 9 8 8 8 19 19 20 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 22 6 7 7 9 12 12 5 13 13 10 16 16 11 14 15 14 15 15 10 17 17 9 18 18 19 20 21 20 21 21 3 5 5 102.7068 108.5429 124.0301 116.6079 119.3619 120.7839 117.2991 121.917 119.9285 122.4573 117.6141 120.3543 119.7607 119.885 108.3634 108.0741 108.1579 111.3521 111.3292 109.449 118.9601 119.6607 121.3792 120.6113 119.3391 120.0496 111.4324 111.4189 109.606 108.3112 107.9659 107.9804 121.335 112.7437 125.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 4 4 4 22 22 1 1 7 7 1 1 6 6 9 9 12 12 6 6 12 12 6 6 9 9 4 4 16 16 1 1 1 14 14 14 15 15 15 5 5 17 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 4 4 8 8 8 12 12 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 6 7 11 14 15 3 5 5 13 5 13 10 16 10 16 4 13 4 13 10 17 10 17 2 3 2 3 9 18 9 18 19 20 21 19 20 21 19 20 21 7 18 7 -0.5746 179.4719 -179.5039 -58.715 59.686 -0.0283 179.9567 -179.9748 -0.0087 -0.0226 179.9436 179.9634 -0.0512 0.0077 179.9931 0.0152 -179.9526 179.991 0.0233 0.0074 -179.9705 -179.9673 0.0547 179.9842 -0.0315 -0.0402 179.944 0.0151 179.9817 -179.9703 -0.0037 -60.4647 60.636 -179.9096 -179.1992 -58.0985 61.356 58.3591 179.4598 -61.0857 -0.0225 -179.9888 179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16009999999994 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410604 0.000000 5.543619 2.234097 0.000000 1.755720 4.777901 4.306238 0.000000 4.066240 2.366696 2.433593 2.411402 0.000000 2.781427 3.657556 2.917406 1.392276 1.406691 0.000000 2.677171 4.973218 5.109716 1.403728 2.793571 2.431640 0.000000 1.827653 6.609578 5.173429 2.855723 4.503221 3.110828 4.139210 0.000000 4.549255 2.722587 3.661615 2.797082 1.400358 2.440018 2.425202 5.414473 0.000000 3.992751 4.122230 4.846134 2.420291 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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 H 1S 2S 14 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|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 0.74101 1.22739 0.97723 1.00797 1.07297 0.85515 1.79321 1.79657 1.80787 0.21135 0.21084 0.20948 0.63926 0.68183 0.82034 0.37470 0.48872 0.83766 1.13229 0.85946 0.94770 0.88071 1.00705 1.19818 1.26369 0.22386 0.41822 0.51501 1.13244 0.85923 0.97138 0.83841 1.30348 1.07983 1.02959 0.45028 0.20027 0.36358 1.17433 0.81396 0.74874 0.61591 0.87997 0.94314 0.80490 -0.03668 -0.00532 0.25003 1.17430 0.81390 0.75563 0.42807 0.91470 0.90975 0.80726 -0.12060 -0.14504 0.22349 1.17430 0.81392 0.74674 0.56451 0.91286 0.94834 0.77856 -0.04403 0.18313 0.21665 1.17436 0.81407 0.75566 0.52098 0.93713 0.91724 0.76954 0.07732 0.06358 0.22143 1.17427 0.81427 0.72255 0.74255 0.90588 0.83595 0.93027 0.11124 0.13517 0.25380 1.17436 0.81402 0.75334 0.55498 0.96154 0.90834 0.75537 0.17621 0.03025 0.21657 1.17439 0.81412 0.75693 0.50443 0.91944 0.94191 0.75964 -0.05235 0.14663 0.23506 1.17419 0.81436 0.72243 0.68569 0.85580 0.93456 0.93725 0.10170 0.23166 0.21591 1.17456 0.81381 0.80874 0.19362 0.83008 0.90550 0.74557 0.11227 0.13805 0.16648 0.51242 0.21211 0.50832 0.22171 0.51029 0.23042 0.51515 0.23199 0.51133 0.20769 0.51765 0.24448 0.51013 0.25572 0.51008 0.25345 0.51072 0.26112 0.47011 0.14681 0.2842 -0.5509 -0.3579 0.7158 -65.4847 -75.7200 -80.4113 4.6705 -1.4159 -0.8722 8.3873 -1.8480 -6.5393 4.6705 -1.4159 -0.8722 -131.3853 -6.2912 24.2597 -28.7593 45.4634 -6.4711 -34.6884 14.7280 18.4042 -1.4264 -2613.8030 -908.7774 -163.1766 -72.0867 -5.1675 11.7073 87.6383 -24.9692 96.9915 -603.7840 -518.0283 -194.6436 10.3748 -13.6126 -11.3149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554104 0.000000 5.562845 2.320768 0.000000 1.830650 4.858860 4.295928 0.000000 4.174919 2.408557 2.445868 2.450313 0.000000 2.869358 3.705071 2.885658 1.410984 1.419410 0.000000 2.775842 5.046914 5.117446 1.422021 2.816422 2.445535 0.000000 1.895952 6.622564 5.021583 2.910810 4.521203 3.112577 4.249810 0.000000 4.676327 2.780963 3.710336 2.848370 1.416541 2.465648 2.452083 5.485576 0.000000 4.108129 4.192889 4.880872 2.457571 2.436724 2.826773 1.410687 5.361658 1.412080 0.000000 2.790213 8.145428 6.447413 4.272774 6.053121 4.640135 5.493182 1.535164 6.972569 6.722370 0.000000 5.348779 1.404696 1.256060 3.787625 1.487423 2.482690 4.302961 5.250826 2.539078 3.817470 6.764173 0.000000 3.080290 4.016034 2.518911 2.200763 2.156378 1.093680 3.455295 2.621012 3.436336 3.919482 4.132322 2.632263 0.000000 2.471773 6.231367 4.547248 3.052580 4.280959 2.961998 4.411129 1.103243 5.340785 5.379984 2.192530 4.860134 2.336935 0.000000 2.472960 6.241453 4.549802 3.062803 4.291962 2.970288 4.424663 1.103257 5.354976 5.395117 2.192253 4.868013 2.337527 1.801353 0.000000 2.869030 6.115912 6.192620 2.184191 3.912440 3.438322 1.096023 4.632068 3.442360 2.175333 5.656105 5.398931 4.368196 4.921206 4.934465 0.000000 5.769039 2.420274 4.016721 3.941002 2.175483 3.450666 3.449137 6.528825 1.092754 2.189753 8.031316 2.761484 4.324612 6.333488 6.348287 4.353726 0.000000 4.943259 4.844923 5.847633 3.444817 3.433288 3.921797 2.168672 6.352496 2.177586 1.095094 7.651212 4.711425 5.014576 6.403037 6.419248 2.493368 2.529489 0.000000 2.983632 8.665963 7.060708 4.588462 6.514434 5.111016 5.691451 2.194325 7.337524 6.972397 1.104280 7.309156 4.709990 3.114786 2.545546 5.728655 8.406821 7.841896 0.000000 2.985025 8.658359 7.057867 4.583123 6.507479 5.106536 5.683053 2.194113 7.328144 6.962442 1.104224 7.303415 4.709172 2.544048 3.114445 5.720034 8.396504 7.830708 1.790236 0.000000 3.786243 8.464131 6.551696 5.077649 6.561307 5.193172 6.384974 2.171871 7.621115 7.531999 1.105261 7.060732 4.486685 2.537666 2.535590 6.649704 8.641185 8.511912 1.787170 1.787290 0.000000 7.303694 0.994600 2.377746 5.686095 3.260339 4.434399 5.988724 7.166115 3.771386 5.182368 8.658197 1.962397 4.548328 6.717507 6.725564 7.068546 3.384602 5.836707 9.216298 9.209682 8.865804 0.000000 1.3287451 0.4521007 0.3387996 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4264 LenP2D= 14264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.44D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -896.466059425914 -896.485927000433 -0.019867574519 -896.673359210424 -0.187432209991 -896.632571579680 0.040787630744 -896.745743313512 -0.113171733832 -896.750095000602 -0.004351687090 -896.750594743040 -0.000499742438 -896.750717456248 -0.000122713208 -896.750722524594 -0.000005068346 -896.750822041815 -0.000099517221 -896.750822051277 -0.000000009463 -896.750822129173 -0.000000077896 -896.750822170109 -0.000000040936 -896.750822176103 -0.000000005993 -896.750822176612 -0.000000000510 -896.750822176639 -0.000000000026 -896.750822176642 -0.000000000004 -896.750822177 17 8.939502253066e+02 -3.598556524050e+03 1.063581865773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11814377e-01 -2.16755113e-01 -1.40796682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026525349 -0.016037593 0.010681022 -0.026019023 -0.016863035 0.001447812 0.027309940 0.065629450 -0.010355869 -0.003296491 -0.000544551 -0.000334332 0.000090153 0.008870962 -0.002002325 -0.004712958 0.009018296 -0.002686623 -0.001838637 -0.010429824 0.002125409 -0.007767741 0.015997846 -0.006269727 -0.013641497 -0.006186569 0.000052719 -0.003533922 -0.008113570 0.001682566 0.014058392 0.007645784 -0.002996363 -0.015648375 -0.044930797 0.007323547 -0.000650733 0.000935690 -0.000417507 0.000441653 -0.001573410 0.000866771 0.001746190 -0.000651534 0.000010801 0.002294952 -0.000671981 0.000001858 0.000373957 0.001019834 -0.000223809 -0.000602364 -0.003314681 0.000365828 -0.000331856 -0.000547403 0.004009134 -0.000465184 -0.003312433 -0.002049248 -0.000055670 0.003812707 -0.001530664 0.005723865 0.000246811 0.000299001 0.065629450 0.012834599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.762077990119 -896.762153073109 -0.000075082990 -896.762153535638 -0.000000462529 -896.762153580699 -0.000000045062 -896.762185753303 -0.000032172604 -896.762185782643 -0.000000029340 -896.762185700731 0.000000081912 -896.762185889049 -0.000000188318 -896.762185896956 -0.000000007906 -896.762185897206 -0.000000000251 -896.762185897253 -0.000000000047 -896.762185897239 0.000000000014 -896.762185897 12 8.932457643949e+02 -3.574226785057e+03 1.051848184507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.092463 -18.812370 -18.766959 -10.040188 -9.950657 -9.937220 -9.935073 -9.924125 -9.921717 -9.921083 -9.918298 -9.902558 -7.693780 -5.717126 -5.711917 -5.703037 -1.017335 -0.936118 -0.800138 -0.744649 -0.710260 -0.694573 -0.638710 -0.610499 -0.568106 -0.537397 -0.535908 -0.476337 -0.443975 -0.421382 -0.419125 -0.409674 -0.407040 -0.401002 -0.396187 -0.358143 -0.348260 -0.344336 -0.343170 -0.327217 -0.324537 -0.307955 -0.285956 -0.278122 -0.263676 -0.242111 -0.236640 -0.191786 -0.093392 -0.046043 -0.005252 -0.001698 0.022531 0.040859 0.090539 0.098581 0.099875 0.113804 0.127854 0.138192 0.155155 0.156711 0.161426 0.170898 0.174686 0.180321 0.192351 0.208350 0.222305 0.250440 0.251588 0.261588 0.265314 0.267674 0.280410 0.285749 0.290500 0.307876 0.320546 0.342514 0.345447 0.356776 0.372999 0.378220 0.384647 0.392041 0.402817 0.406024 0.416960 0.426806 0.437589 0.447447 0.458993 0.481764 0.508395 0.535013 0.553091 0.589720 0.603180 0.610721 0.612077 0.637144 0.653239 0.655192 0.686265 0.734359 0.764429 0.785500 0.811665 0.825815 0.831018 0.876208 0.896278 0.903351 0.916654 0.951509 0.990334 1.020349 1.033158 1.059443 1.062953 1.079482 1.089418 1.114661 1.155143 1.207955 1.267587 1.280069 1.315012 1.457656 1.574956 1.717939 5.127061 5.153704 5.279132 7.450295 22.252506 22.475488 22.507983 22.562159 22.576577 22.622061 22.653269 22.702010 22.772319 41.457543 41.540945 191.706814 121.096058 29.116214 29.117228 15.956751 15.955656 15.958068 15.953777 15.955245 15.953305 15.955810 15.954681 15.957172 18.392373 17.451937 17.460436 17.472766 2.505546 2.847719 1.539078 1.703121 1.597576 1.585770 1.886340 1.717570 1.449576 1.774972 1.603524 1.275356 1.649692 1.625296 0.919678 1.327777 2.160583 1.492564 1.233048 1.446577 1.426238 1.783876 1.093673 1.683302 1.064268 1.583650 1.808342 2.355806 1.300253 1.285757 2.459354 1.729524 1.801057 1.487128 1.827772 1.950014 2.273900 1.669463 1.271699 1.805443 1.092198 1.296234 1.251644 1.762733 1.821599 1.232350 1.536948 1.258786 0.906825 1.461851 1.231308 1.296601 1.598554 1.303109 1.434877 1.413580 1.319986 1.593579 1.164401 1.384449 1.290552 1.244282 1.782334 1.431020 2.112381 1.487987 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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 H 1S 2S 14 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|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 0.74105 1.22733 0.97803 1.00766 1.07660 0.87413 1.79139 1.79378 1.81006 0.21193 0.21164 0.20942 0.61093 0.64019 0.84411 0.40195 0.46634 0.91265 1.13236 0.85938 0.95280 0.89286 1.00837 1.17361 1.26330 0.24264 0.40060 0.51225 1.13254 0.85916 0.97515 0.85930 1.28155 1.06555 1.02705 0.45057 0.23221 0.37355 1.17444 0.81399 0.74447 0.65072 0.84864 0.92668 0.79501 -0.02344 -0.01471 0.24730 1.17434 0.81393 0.75437 0.44695 0.90978 0.89715 0.80696 -0.13154 -0.12598 0.21612 1.17434 0.81392 0.74731 0.58599 0.90608 0.94264 0.77365 -0.05646 0.17399 0.22258 1.17440 0.81410 0.75619 0.53455 0.92841 0.91011 0.76649 0.05797 0.07577 0.21933 1.17435 0.81426 0.72261 0.75324 0.90553 0.78322 0.94424 0.11683 0.12891 0.25834 1.17439 0.81404 0.75379 0.56424 0.95879 0.89657 0.75414 0.17317 0.03664 0.21453 1.17442 0.81414 0.75684 0.51428 0.91161 0.93114 0.76312 -0.04201 0.14088 0.23757 1.17422 0.81437 0.72207 0.69573 0.85150 0.92526 0.93504 0.11145 0.21801 0.21426 1.17465 0.81384 0.80697 0.24160 0.81012 0.89413 0.73347 0.10576 0.13147 0.17665 0.51153 0.20731 0.51045 0.22388 0.51050 0.22408 0.51369 0.23929 0.51143 0.21159 0.51496 0.25049 0.50838 0.25955 0.50839 0.25938 0.50783 0.26624 0.47245 0.14370 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 S O O C C C C C C C C C H H H H H H H H H H 0.190791 -0.438165 -0.256623 -0.163089 0.237923 -0.284027 -0.237318 -0.601513 -0.340304 -0.201994 -0.661911 0.111344 0.281162 0.265672 0.265416 0.247019 0.276975 0.234552 0.232071 0.232239 0.225928 0.383853 0.00000 5.88960421e-02 -1.47546495e-01 2.94529180e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1497 -0.3750 0.0749 0.4107 -66.0354 -75.1822 -80.9293 4.8958 -0.9531 -1.3226 8.0136 -1.1332 -6.8803 4.8958 -0.9531 -1.3226 -132.0488 4.6053 36.6558 -34.1950 53.6531 -0.2181 -36.2209 17.7928 24.9586 -0.9093 -2696.3760 -970.8471 -172.1691 -63.4044 20.4294 6.5745 92.5806 -1.1910 110.0287 -605.6833 -525.5945 -209.6281 7.4944 -7.1223 -7.8588 0 -896.7621859 4.84E-9 2.196E-5 5.9578973,-0.8425332,-5.1153641,3.639887,-0.7085784,-0.9832983 C01 [X(C9H10O2S1)] 0.058896 -0.1475465 0.0294529 @ 0.000006104 0.000056098 -0.000014532 -0.000011814 0.000017185 -0.000008304 -0.000035664 -0.000012340 -0.000011086 -0.000007774 -0.000030918 0.000009249 0.000024533 0.000002835 -0.000001713 -0.000018532 0.000000405 0.000001512 0.000000548 0.000018614 0.000002821 -0.000053643 -0.000093349 0.000017958 -0.000019138 -0.000006275 -0.000000325 0.000001768 0.000008082 -0.000003016 0.000066089 0.000024491 -0.000007432 0.000061353 -0.000008018 0.000023448 0.000003318 -0.000002401 -0.000004512 0.000010467 0.000016646 -0.000003092 0.000007646 0.000008921 -0.000002297 -0.000000450 0.000002767 0.000001772 0.000012619 0.000002089 0.000004578 0.000004904 0.000002178 0.000004974 -0.000012527 -0.000002620 -0.000009392 -0.000006764 -0.000001930 0.000009463 -0.000014807 -0.000014388 -0.000004239 -0.000018236 0.000011926 -0.000005835 172.16009999999994 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000270872 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9689.inp" -scrdir="/scratch/" chk=000270872-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 000270872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000031 0.025901 0.007469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.326466e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.3706935361 148 340 148 48 48 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 22 22 22 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 0 172.16009999999994 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554103 0.000000 5.562845 2.320767 0.000000 1.830650 4.858860 4.295927 0.000000 4.174918 2.408556 2.445868 2.450313 0.000000 2.869357 3.705071 2.885658 1.410983 1.419410 0.000000 2.775842 5.046914 5.117446 1.422022 2.816422 2.445535 0.000000 1.895952 6.622564 5.021583 2.910810 4.521203 3.112577 4.249810 0.000000 4.676326 2.780963 3.710336 2.848369 1.416541 2.465648 2.452083 5.485576 0.000000 4.108129 4.192889 4.880872 2.457571 2.436724 2.826773 1.410687 5.361658 1.412080 0.000000 2.790212 8.145427 6.447412 4.272774 6.053121 4.640134 5.493182 1.535163 6.972568 6.722369 0.000000 5.348779 1.404695 1.256060 3.787625 1.487423 2.482691 4.302961 5.250826 2.539077 3.817470 6.764173 0.000000 3.080290 4.016033 2.518910 2.200763 2.156377 1.093681 3.455295 2.621013 3.436336 3.919482 4.132322 2.632263 0.000000 2.471774 6.231367 4.547248 3.052581 4.280959 2.961998 4.411130 1.103244 5.340785 5.379985 2.192530 4.860135 2.336935 0.000000 2.472960 6.241453 4.549802 3.062804 4.291962 2.970288 4.424664 1.103257 5.354976 5.395118 2.192252 4.868014 2.337528 1.801353 0.000000 2.869029 6.115913 6.192620 2.184192 3.912440 3.438322 1.096023 4.632068 3.442361 2.175334 5.656104 5.398932 4.368197 4.921206 4.934465 0.000000 5.769039 2.420274 4.016720 3.941002 2.175483 3.450666 3.449138 6.528825 1.092755 2.189754 8.031316 2.761484 4.324612 6.333488 6.348288 4.353727 0.000000 4.943259 4.844923 5.847633 3.444817 3.433289 3.921797 2.168672 6.352497 2.177587 1.095095 7.651212 4.711425 5.014577 6.403038 6.419249 2.493369 2.529490 0.000000 2.983632 8.665963 7.060708 4.588463 6.514434 5.111016 5.691452 2.194324 7.337524 6.972397 1.104280 7.309156 4.709991 3.114786 2.545546 5.728655 8.406822 7.841897 0.000000 2.985025 8.658359 7.057867 4.583124 6.507479 5.106536 5.683053 2.194113 7.328144 6.962442 1.104224 7.303415 4.709173 2.544048 3.114445 5.720035 8.396505 7.830709 1.790235 0.000000 3.786244 8.464131 6.551696 5.077649 6.561306 5.193172 6.384974 2.171871 7.621115 7.531999 1.105262 7.060732 4.486685 2.537666 2.535589 6.649704 8.641185 8.511913 1.787170 1.787289 0.000000 7.303694 0.994600 2.377746 5.686094 3.260339 4.434400 5.988724 7.166115 3.771386 5.182368 8.658197 1.962397 4.548327 6.717507 6.725564 7.068547 3.384601 5.836707 9.216299 9.209683 8.865804 0.000000 C9H10O2S 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 0 172.16009999999994 AuxInfo=1/0/N:11,8,10,9,7,6,5,4,12,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:22SOO1C3C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;s1;;s4s5;s4;s1;s5;s7s9;s8;s2s3s5;s6;s8;s8;s7;s9;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3287453 0.4521008 0.3387997 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= 4656 NPrTT= 23286 LenC2= 4264 LenP2D= 14264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.44D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -896.482216847742 -896.462071678681 0.020145169061 -896.655795504379 -0.193723825698 -896.523328858055 0.132466646324 -896.738357413132 -0.215028555077 -896.760458427991 -0.022101014859 -896.761976063665 -0.001517635674 -896.762165428625 -0.000189364960 -896.762176584366 -0.000011155741 -896.762177353713 -0.000000769347 -896.762202643326 -0.000025289613 -896.762202627670 0.000000015656 -896.762202676637 -0.000000048967 -896.762202813643 -0.000000137006 -896.762202826875 -0.000000013232 -896.762202827778 -0.000000000903 -896.762202827800 -0.000000000022 -896.762202827797 0.000000000003 -896.762202828 18 8.932457040205e+02 -3.574226606567e+03 1.051848006182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452381. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 3.49D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 1.14D+02 2.73D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 6.81D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 3.81D-04 2.89D-03. 49 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 6.69D-08 4.33D-05. 10 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 6.74D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.17D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.828 -5.650 140.213 -0.152 0.081 55.984 311.131 -9.997 299.451 -0.565 0.317 84.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.700S 2018-03-16T11:54:41.000+01:00 -88.09246 -18.81237 -18.76696 -10.04020 -9.95066 -9.93722 -9.93509 -9.92413 -9.92173 -9.92109 -9.91830 -9.90255 -7.69378 -5.71712 -5.71191 -5.70303 -1.01734 -0.93612 -0.80014 -0.74465 -0.71026 -0.69458 -0.63871 -0.61050 -0.56811 -0.53740 -0.53591 -0.47634 -0.44398 -0.42139 -0.41912 -0.40967 -0.40704 -0.40101 -0.39619 -0.35814 -0.34826 -0.34434 -0.34317 -0.32722 -0.32453 -0.30796 -0.28596 -0.27813 -0.26368 -0.24212 -0.23664 -0.19179 -0.09339 -0.04606 -0.00525 -0.00170 0.02253 0.04086 0.09054 0.09858 0.09988 0.11381 0.12785 0.13819 0.15515 0.15671 0.16142 0.17090 0.17469 0.18030 0.19234 0.20833 0.22231 0.25039 0.25156 0.26158 0.26530 0.26766 0.28041 0.28576 0.29045 0.30785 0.32054 0.34251 0.34544 0.35677 0.37301 0.37821 0.38465 0.39200 0.40283 0.40602 0.41697 0.42681 0.43759 0.44744 0.45901 0.48177 0.50838 0.53502 0.55308 0.58971 0.60318 0.61073 0.61207 0.63716 0.65324 0.65518 0.68625 0.73437 0.76442 0.78549 0.81168 0.82581 0.83102 0.87619 0.89627 0.90336 0.91665 0.95149 0.99034 1.02035 1.03314 1.05939 1.06295 1.07948 1.08942 1.11457 1.15513 1.20795 1.26759 1.28007 1.31498 1.45766 1.57496 1.71794 5.12706 5.15371 5.27914 7.45030 22.25250 22.47548 22.50799 22.56215 22.57657 22.62207 22.65326 22.70200 22.77231 41.45754 41.54094 191.70682 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 S O O C C C C C C C C C H H H H H H H H H H 0.190755 -0.438148 -0.256587 -0.162946 0.237798 -0.284240 -0.237252 -0.601583 -0.340130 -0.202000 -0.661878 0.111336 0.281198 0.265688 0.265423 0.247012 0.276922 0.234560 0.232066 0.232230 0.225919 0.383855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.190755 -0.054293 -0.256587 -0.162946 0.237798 -0.003042 0.009760 -0.070471 -0.063208 0.032560 0.028337 0.111336 0.00000 5.62993410e-02 1.51317309e-01 8.31596453e-03 1.75828351e+02 -5.65014883e+00 1.40212528e+02 -1.52122581e-01 8.10154145e-02 5.59836158e+01 -4.0829 -2.4365 0.0013 0.0013 0.0018 5.7692 32.0858 63.2016 89.3111 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 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 32.0766 63.1985 89.2935 90.1145 153.3577 184.1326 190.7318 234.7237 270.0409 307.3469 364.0722 416.7976 425.5870 483.8667 509.0929 593.3353 597.9452 635.5480 667.7550 681.0559 726.2646 797.2331 799.4369 812.4236 913.4614 935.3427 984.0207 991.6674 997.2348 1030.3499 1036.7529 1068.2348 1082.1250 1094.9743 1156.2506 1185.3683 1250.4136 1277.2578 1293.3000 1322.9306 1387.0327 1399.3480 1419.0331 1456.5942 1463.4551 1471.5086 1482.4691 1577.8087 1597.7585 1639.7945 2989.3670 3016.1549 3079.0591 3084.5903 3105.0143 3133.5944 3155.1678 3169.3476 3185.2348 3532.2406 5.0431 9.1232 2.1684 3.2546 4.5543 5.8672 4.5557 1.1242 4.2308 5.0180 7.5031 3.0895 8.5035 3.3706 6.5849 4.7384 1.3158 4.6073 6.9321 2.8149 2.8995 7.0925 1.1190 1.6148 1.4012 1.4256 6.2075 1.3513 1.8020 4.1109 1.2108 2.3670 2.0854 1.6152 1.8418 1.1149 1.2207 1.2954 1.3745 2.1433 7.6875 1.2114 3.1635 1.4337 1.5356 1.0387 1.0479 6.4090 6.0980 8.6174 1.0354 1.0567 1.1044 1.0990 1.1056 1.0877 1.0945 1.0907 1.0962 1.0641 0.0031 0.0215 0.0102 0.0156 0.0631 0.1172 0.0976 0.0365 0.1818 0.2793 0.5860 0.3162 0.9075 0.4650 1.0055 0.9828 0.2772 1.0965 1.8212 0.7693 0.9011 2.6559 0.4213 0.6280 0.6888 0.7348 3.5414 0.7829 1.0559 2.5713 0.7668 1.5914 1.4388 1.1410 1.4508 0.9230 1.1245 1.2451 1.3545 2.2101 8.7139 1.3976 3.7532 1.7922 1.9378 1.3251 1.3568 9.4005 9.1719 13.6523 5.4516 5.6640 6.1689 6.1606 6.2804 6.2928 6.4199 6.4550 6.5530 7.8226 3.1866 0.2147 0.8116 1.1590 1.7199 0.7276 0.0189 0.1476 1.7485 1.1940 4.7305 5.5351 2.0009 3.0307 12.4359 54.9967 141.3572 0.8689 28.3552 0.0305 85.8736 40.3727 3.6003 33.3051 4.3846 5.5034 2.6727 0.5141 12.8124 210.9286 0.1782 0.1218 44.5481 2.0360 164.5067 8.7254 0.4707 15.8738 51.1782 90.8132 20.9915 20.1411 51.5333 19.2523 2.1290 15.9686 8.9735 63.2249 21.4381 225.7828 32.6729 13.7802 0.2733 22.0238 41.7898 4.6130 15.9205 1.3436 3.7182 45.6249 16 8 8 6 6 6 6 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