Gaussian 09 GINC-KIMIK2062 CBGUSER 000066754 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 145.5453 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15818.inp" -scrdir="/scratch/" chk=000066754.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 5 3 10 14 4 11 12 5 6 7 8 13 9 15 9 16 17 18 19 20 1.7259 1.4628 1.4545 1.0201 1.4945 1.0989 1.0966 1.3951 1.3949 1.395 1.395 1.0869 1.3948 1.0871 1.3948 1.0861 1.0861 1.0948 1.0946 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 2 4 4 11 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 2 18 18 19 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 14 14 4 11 12 11 12 12 5 6 6 4 7 7 8 13 13 9 15 15 9 16 16 8 17 17 18 19 20 19 20 20 110.7333 109.3374 108.8819 112.2692 109.1027 111.0776 108.4286 111.0037 104.6252 121.6505 118.354 119.9955 121.3099 118.6985 119.9916 120.0041 120.9345 119.0612 120.0078 120.9018 119.0904 119.9977 120.0053 119.997 120.0033 120.0134 119.9832 111.3053 109.4359 111.6066 107.4159 109.1033 107.8236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 3 3 3 14 14 14 2 2 11 11 12 12 3 3 6 6 3 3 5 5 1 1 4 4 4 4 13 13 5 5 15 15 6 6 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 11 12 4 11 12 18 19 20 18 19 20 5 6 5 6 5 6 1 7 1 7 8 13 8 13 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 179.5519 59.3311 -55.4942 -60.4777 179.3016 64.4763 -61.1538 -179.7274 61.0063 178.6036 60.03 -59.2363 90.0183 -90.0062 -149.3708 30.6047 -34.9763 144.9992 -0.016 179.9729 -179.9911 -0.0022 -179.9822 0.1637 -0.0063 -179.8604 -179.9974 -0.0167 0.0135 179.9941 0.0036 -179.9589 179.8604 -0.1021 -0.0162 179.9799 -179.9972 -0.0011 0.0077 -179.9884 179.9701 -0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3390 LenP2D= 11778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.57D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00441 0.00748 0.01690 0.01960 0.02123 0.02153 0.02157 0.02158 0.02177 0.02193 0.02314 0.02611 0.05183 0.06303 0.07063 0.07653 0.10361 0.11974 0.13151 0.14908 0.15568 0.15641 0.16006 0.16021 0.16090 0.16358 0.16492 0.21888 0.22037 0.22449 0.23872 0.24673 0.27122 0.27538 0.33733 0.33858 0.34174 0.34244 0.34689 0.34730 0.35200 0.35266 0.35321 0.35465 0.36886 0.38222 0.41748 0.42377 0.44224 0.44675 0.46392 0.48117 0.49270 RFO step: Lambda=-2.26954732D-08. 1 2 0.00088537 0.00000052 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.47601 2.78906 2.78656 1.94395 2.88202 2.09739 2.10882 2.67285 2.68291 2.66038 2.66767 2.06927 2.67106 2.06697 2.67134 2.07005 2.06968 2.08980 2.08656 2.11150 1.99600 1.94498 1.95806 1.95956 1.87558 1.97871 1.89987 1.90333 1.84146 2.13855 2.10857 2.03599 2.08857 2.04559 2.14897 2.12140 2.04003 2.12171 2.07453 2.09624 2.11241 2.09623 2.09146 2.09549 2.08923 2.08711 2.10684 1.91062 1.91123 1.99881 1.87745 1.87592 1.88587 2.95659 0.86801 -1.15983 -1.08295 3.11165 1.08381 -1.11810 3.11076 0.98965 2.92805 0.87373 -1.24738 2.79303 -0.36299 -1.41580 1.71138 0.58497 -2.57105 0.00175 3.13213 -3.12598 0.00439 -3.13294 -0.00087 -0.00495 3.12712 3.13074 -0.01054 0.00010 -3.14118 0.00109 3.14000 -3.13054 0.00838 -0.00419 3.13937 3.13709 -0.00254 0.00362 -3.13995 -3.13529 0.00432 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00009 0.00006 0.00003 0.00000 0.00006 0.00004 -0.00009 -0.00004 -0.00013 0.00015 -0.00002 -0.00009 0.00006 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00033 -0.00040 -0.00038 -0.00010 -0.00017 -0.00015 -0.00026 -0.00029 -0.00026 -0.00051 -0.00053 -0.00050 0.00131 0.00125 0.00136 0.00129 0.00128 0.00122 -0.00001 -0.00010 0.00006 -0.00003 0.00006 -0.00005 0.00000 -0.00011 -0.00007 -0.00004 0.00002 0.00005 0.00006 -0.00003 0.00017 0.00008 0.00004 0.00000 0.00000 -0.00004 -0.00007 -0.00004 0.00002 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00007 0.00004 0.00002 0.00004 0.00002 -0.00007 0.00005 0.00001 0.00006 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00006 -0.00003 0.00007 -0.00002 -0.00009 -0.00008 0.00006 0.00004 0.00013 -0.00015 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00011 0.00012 0.00001 -0.00011 0.00010 -0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00072 -0.00066 -0.00065 -0.00069 -0.00063 -0.00062 -0.00035 -0.00036 -0.00029 -0.00043 -0.00043 -0.00037 -0.00006 -0.00046 -0.00008 -0.00049 -0.00004 -0.00045 -0.00003 -0.00021 0.00036 0.00019 0.00019 0.00055 -0.00019 0.00017 -0.00020 -0.00032 -0.00003 -0.00014 0.00004 -0.00004 -0.00034 -0.00041 -0.00013 -0.00005 -0.00002 0.00007 0.00013 0.00004 0.00021 0.00012 0.00003 -0.00005 -0.00002 -0.00003 0.00009 0.00004 0.00001 0.00005 -0.00003 -0.00011 0.00010 0.00002 0.00010 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00009 0.00015 0.00003 0.00011 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00010 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00015 0.00015 -0.00001 -0.00013 0.00014 0.00000 -0.00008 0.00000 0.00006 0.00005 -0.00003 -0.00106 -0.00106 -0.00103 -0.00080 -0.00080 -0.00078 -0.00062 -0.00064 -0.00055 -0.00094 -0.00096 -0.00087 0.00125 0.00078 0.00128 0.00081 0.00124 0.00077 -0.00004 -0.00030 0.00042 0.00015 0.00025 0.00050 -0.00019 0.00006 -0.00027 -0.00035 -0.00001 -0.00009 0.00009 -0.00007 -0.00017 -0.00033 -0.00010 -0.00005 -0.00002 0.00003 0.00006 0.00001 0.00022 0.00017 3.47604 2.78901 2.78654 1.94392 2.88211 2.09743 2.10884 2.67289 2.68288 2.66027 2.66778 2.06929 2.67115 2.06699 2.67130 2.07006 2.06967 2.08981 2.08656 2.11148 1.99609 1.94513 1.95810 1.95967 1.87557 1.97868 1.89983 1.90330 1.84146 2.13854 2.10856 2.03599 2.08845 2.04569 2.14899 2.12139 2.04003 2.12172 2.07454 2.09627 2.11238 2.09622 2.09131 2.09565 2.08922 2.08698 2.10699 1.91062 1.91115 1.99882 1.87751 1.87597 1.88585 2.95553 0.86694 -1.16087 -1.08375 3.11085 1.08304 -1.11872 3.11012 0.98909 2.92712 0.87277 -1.24825 2.79428 -0.36221 -1.41452 1.71218 0.58621 -2.57028 0.00171 3.13183 -3.12557 0.00455 -3.13269 -0.00036 -0.00515 3.12718 3.13047 -0.01089 0.00009 -3.14127 0.00118 3.13993 -3.13071 0.00804 -0.00429 3.13932 3.13707 -0.00251 0.00368 -3.13995 -3.13506 0.00449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.003463 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.017591e-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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 5 3 10 14 4 11 12 5 6 7 8 13 9 15 9 16 17 18 19 20 1.8394 1.4759 1.4746 1.0287 1.5251 1.1099 1.1159 1.4144 1.4197 1.4078 1.4117 1.095 1.4135 1.0938 1.4136 1.0954 1.0952 1.1059 1.1042 1.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 10 2 2 2 4 4 11 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 2 18 18 19 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 14 14 4 11 12 11 12 12 5 6 6 4 7 7 8 13 13 9 15 15 9 16 16 8 17 17 18 19 20 19 20 20 114.3627 111.4392 112.1888 112.2745 107.4631 113.3719 108.8545 109.0529 105.5078 122.5299 120.8119 116.6534 119.6661 117.2038 123.1272 121.5474 116.885 121.5653 118.862 120.1056 121.0324 120.105 119.8318 120.063 119.7041 119.5825 120.7133 109.4706 109.5053 114.5236 107.5698 107.4824 108.0525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 14 14 14 3 3 3 14 14 14 2 2 11 11 12 12 3 3 6 6 3 3 5 5 1 1 4 4 4 4 13 13 5 5 15 15 6 6 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 11 12 4 11 12 18 19 20 18 19 20 5 6 5 6 5 6 1 7 1 7 8 13 8 13 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 169.4 49.7331 -66.4534 -62.0486 178.2845 62.098 -64.0626 178.2335 56.7026 167.7651 50.0611 -71.4697 160.0285 -20.7978 -81.1191 98.0546 33.5162 -147.3101 0.1002 179.4577 -179.1057 0.2518 -179.5043 -0.0496 -0.2838 179.1708 179.3782 -0.6039 0.0059 -179.9762 0.0623 179.909 -179.3669 0.4799 -0.2399 179.8724 179.742 -0.1456 0.2077 -179.906 -179.6387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 145.5453 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.639150 0.000000 3.082814 1.462793 0.000000 2.725298 2.455666 1.494522 0.000000 1.725882 3.313183 2.523462 1.395054 0.000000 4.016487 3.269695 2.481814 1.394884 2.416103 0.000000 2.690121 4.536943 3.798305 2.416115 1.394953 2.789701 0.000000 4.515501 4.505323 3.770869 2.416152 2.789898 1.394991 2.415888 0.000000 3.992691 5.024264 4.283982 2.789864 2.416087 2.415990 1.394795 1.394785 0.000000 4.595233 1.454464 2.400340 3.741382 4.593330 4.534171 5.895677 5.849746 6.427916 0.000000 4.074648 2.097529 1.098950 2.116528 3.354606 2.581217 4.495374 3.952099 4.731927 2.636445 0.000000 2.696106 2.120365 1.096563 2.147290 2.707079 3.334087 4.068254 4.509904 4.801633 2.635720 1.737437 0.000000 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-0.00910 0.02392 0.04238 -0.28323 0.18331 -0.08507 -0.09745 0.09284 -0.07121 0.02808 -0.10961 0.09950 -0.07147 0.00863 0.06555 -0.20209 0.11335 -0.00316 0.04669 -0.13784 0.51478 -0.07128 0.13236 0.11868 -0.07090 0.28756 -0.15343 0.21196 -0.07483 0.25274 -0.04192 0.37054 -1.31149 -0.35983 0.16170 0.43296 -0.92647 -0.42646 -0.39005 -0.67070 -0.50496 -1.80367 -0.22391 1.02607 -0.12521 -0.09550 -0.01713 -0.06078 0.22458 0.08847 -0.18846 0.00319 0.00469 -0.06661 0.03249 -0.01536 0.03639 -0.16754 -0.05188 0.07840 0.00658 -0.03227 -0.00035 0.03354 0.00627 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|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 0.74381 1.22405 0.97440 1.00956 1.08714 0.92256 1.79936 1.78739 1.80233 0.22714 0.22799 0.22753 0.88511 0.73441 0.91616 0.86480 0.61945 0.96119 1.15940 0.83093 0.84403 0.74098 0.91350 1.14885 0.97986 0.09214 0.34708 0.20927 1.17423 0.81414 0.72835 0.68677 0.86377 0.96420 0.85015 0.05363 0.29559 0.11629 1.17432 0.81387 0.75876 0.31974 0.91725 0.91197 0.78717 -0.15076 -0.31074 0.17237 1.17434 0.81383 0.74506 0.68234 0.92580 0.82846 0.85456 0.09679 -0.01062 0.26741 1.17437 0.81400 0.75678 0.52786 0.92495 0.93535 0.76884 0.09300 0.16449 0.23136 1.17435 0.81404 0.75388 0.49427 0.90342 0.94808 0.78212 0.00496 0.12927 0.22135 1.17437 0.81412 0.75606 0.50280 0.92148 0.93921 0.76698 0.02884 0.10834 0.22869 1.17438 0.81414 0.75660 0.51312 0.93916 0.91600 0.77006 0.15213 -0.04303 0.23302 1.17423 0.81438 0.73603 0.67141 0.81360 0.94763 0.94384 0.09296 0.22461 0.22572 0.51981 0.25729 0.51867 0.26911 0.51870 0.23183 0.51095 0.22766 0.51642 0.23117 0.52014 0.24459 0.51950 0.24295 0.51709 0.25750 0.51736 0.24941 0.51984 0.28292 0.1806 0.4061 -0.4544 0.6356 -57.2621 -65.7937 -69.2117 1.7437 2.4904 -3.2243 6.8270 -1.7045 -5.1225 1.7437 2.4904 -3.2243 28.2098 58.1150 3.5968 15.4841 12.9126 7.8724 1.7619 12.3793 -1.3123 4.4896 -1475.4083 -784.4429 -138.2140 -4.9005 2.0391 7.2871 -10.5455 -12.0730 -4.7415 -382.2210 -296.1595 -163.7670 -11.5391 8.0316 -0.9851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.583137 0.000000 3.160416 1.475909 0.000000 2.821246 2.492110 1.525098 0.000000 1.839425 3.800471 2.578063 1.414409 0.000000 4.122135 2.853842 2.561198 1.419737 2.412018 0.000000 2.780842 4.951648 3.885674 2.481710 1.407810 2.822096 0.000000 4.632323 4.252401 3.867192 2.470968 2.793496 1.411672 2.444657 0.000000 4.104814 5.129253 4.388594 2.863561 2.429166 2.448060 1.413461 1.413610 0.000000 5.470630 1.474586 2.479567 3.822387 5.039262 4.277920 6.289510 5.685913 6.558233 0.000000 3.365122 2.096024 1.109889 2.156806 3.021783 3.125092 4.308725 4.376972 4.857974 2.632492 0.000000 2.705145 2.174942 1.115941 2.163885 2.731226 3.407484 4.113927 4.591172 4.875481 2.852973 1.771860 0.000000 4.970069 2.438699 2.716598 2.149584 3.394141 1.095011 3.916754 2.193222 3.450376 3.759370 3.230674 3.694455 0.000000 4.849369 1.028693 2.084803 2.747112 3.979560 2.938535 5.017132 4.221017 5.110588 2.092452 2.972958 2.512642 2.533414 0.000000 2.881161 5.919422 4.751078 3.462640 2.173265 3.915716 1.093794 3.443589 2.188216 7.205280 5.110526 4.807988 5.010184 5.981230 0.000000 5.727711 4.869096 4.735760 3.457338 3.888890 2.175152 3.438652 1.095425 2.179380 6.262740 5.224121 5.535346 2.529874 4.775116 4.353670 0.000000 4.954588 6.192516 5.483816 3.958772 3.422330 3.444710 2.173908 2.186161 1.095226 7.630617 5.931698 5.949166 4.365245 6.129483 2.518072 2.521755 0.000000 5.661735 2.117657 2.771443 4.099453 5.283107 4.558655 6.531611 5.949810 6.811698 1.105875 2.460745 3.281936 4.041656 2.985961 7.432893 6.519027 7.878853 0.000000 6.474454 2.116801 3.420662 4.603545 5.899483 4.798055 7.067907 6.162524 7.176200 1.104158 3.659889 3.831699 4.083386 2.387132 8.032708 6.586590 8.213021 1.783065 0.000000 5.370335 2.188757 2.797959 4.263379 5.289808 4.974231 6.623665 6.368355 7.083448 1.117357 2.979710 2.721951 4.621002 2.596055 7.440821 7.047007 8.170378 1.792725 1.797858 0.000000 1.4266523 0.8258069 0.5298274 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3370 LenP2D= 11658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.09D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -824.832993381827 -824.881852570069 -0.048859188242 -825.028914398679 -0.147061828610 -825.032717360131 -0.003802961452 -825.047227730812 -0.014510370682 -825.047698135694 -0.000470404882 -825.047714683591 -0.000016547897 -825.047717618232 -0.000002934641 -825.047738597938 -0.000020979706 -825.047738555964 0.000000041974 -825.047738696619 -0.000000140656 -825.047738848067 -0.000000151448 -825.047738850522 -0.000000002455 -825.047738850597 -0.000000000075 -825.047738850613 -0.000000000017 -825.047738850613 0.000000000000 -825.047738851 16 8.225594744390e+02 -3.104481937930e+03 8.754011045840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10349957e-02 1.59763791e-01 -1.78790447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022014441 -0.041261618 -0.001130480 0.003253034 0.008226721 0.005035826 -0.001270545 0.004828726 -0.009248732 -0.019128301 0.000797897 -0.005834189 0.022667900 0.028079494 0.002623803 0.008188508 0.007358353 0.001376687 0.010255937 -0.010571493 0.003343146 0.005223210 0.012581493 0.000536046 0.009051096 0.000535272 0.002027309 -0.009035384 0.001917014 0.007448611 -0.002441808 0.006363167 0.000204548 -0.000830965 -0.012526803 -0.007727831 -0.006093461 0.002469431 -0.001074843 0.005336931 -0.004025793 0.009314668 0.000848212 -0.005847742 0.000578549 0.003277222 0.005563272 0.000208135 0.006079324 -0.001000485 0.001338020 -0.000022925 0.004669836 -0.004212977 -0.004675431 0.000958901 0.005118279 -0.008668112 -0.009115640 -0.009924576 0.041261618 0.009813350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.061314253295 -825.061321549680 -0.000007296385 -825.061321385869 0.000000163811 -825.061321625682 -0.000000239813 -825.061321634212 -0.000000008530 -825.061321636305 -0.000000002093 -825.061321636394 -0.000000000089 -825.061321636393 0.000000000001 -825.061321636391 0.000000000003 -825.061321636 9 8.218327474616e+02 -3.070271742824e+03 8.588447739495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -100.700202 -13.986451 -9.964139 -9.929626 -9.926743 -9.917829 -9.914988 -9.914693 -9.910953 -9.907520 -9.179216 -7.004706 -6.991431 -6.991047 -0.828773 -0.803152 -0.755145 -0.700447 -0.666580 -0.629866 -0.583339 -0.544698 -0.531699 -0.467055 -0.438542 -0.425368 -0.405439 -0.396041 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-0.05251 0.02884 0.00573 -0.00146 -0.01803 0.01527 0.01600 0.22198 -0.00508 0.00999 0.02202 -0.31443 -0.04786 -0.79531 0.21270 -0.50963 -0.10172 0.35068 0.39788 0.07442 0.11960 -0.65348 1.54838 1.13725 0.24408 0.23687 -0.47025 -0.29374 -0.03704 0.20883 0.33314 0.06710 0.05273 0.00021 0.03701 -0.06458 0.11925 -0.08475 -0.01561 -0.04307 0.19205 0.09108 0.00492 -0.07342 0.08142 0.15066 0.16255 -0.08769 0.10073 0.17994 0.39705 -0.20292 -0.21217 0.08720 0.03166 0.27528 0.09480 -0.41970 -0.17622 -0.06986 -0.09798 -0.81957 -1.20744 0.05277 -0.10778 0.74752 0.86361 0.42616 -0.10075 -0.77666 0.61002 -1.54028 -0.72949 0.30784 0.05929 -0.14696 -0.12102 -0.26082 0.17271 -0.04917 0.03112 0.01946 -0.00721 0.01551 -0.03125 -0.01979 0.01779 -0.15314 -0.06163 0.06512 0.03003 0.00602 -0.00052 0.02359 -0.00609 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 12 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|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 0.74383 1.22402 0.97463 1.01019 1.08669 0.92947 1.80142 1.78605 1.80010 0.22740 0.22874 0.22807 0.90611 0.70913 0.88357 0.93671 0.65965 0.93994 1.15934 0.83108 0.83304 0.74037 0.93297 1.16090 0.95340 0.14331 0.42412 0.15053 1.17429 0.81422 0.72875 0.66617 0.84950 0.88941 0.90753 0.05960 0.17852 0.19107 1.17440 0.81393 0.75684 0.38443 0.90388 0.89358 0.78532 -0.14623 -0.24861 0.18322 1.17451 0.81384 0.74302 0.72993 0.93652 0.76377 0.82747 0.08077 0.00995 0.22935 1.17439 0.81402 0.75309 0.56480 0.93446 0.90908 0.76693 0.07504 0.16303 0.23218 1.17439 0.81409 0.75474 0.51180 0.90487 0.92379 0.78690 0.02996 0.11359 0.21665 1.17441 0.81415 0.75467 0.51958 0.91375 0.91942 0.77369 -0.00816 0.12985 0.23901 1.17442 0.81417 0.75622 0.52734 0.93935 0.89126 0.77256 0.14259 -0.01319 0.22353 1.17429 0.81443 0.73342 0.68385 0.79982 0.93692 0.93845 0.09443 0.21454 0.23478 0.50982 0.25500 0.50927 0.26930 0.50948 0.20075 0.50502 0.23123 0.51186 0.23365 0.51543 0.25481 0.51507 0.25184 0.51257 0.25835 0.51286 0.26366 0.51098 0.29398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N C C C C C C C C H H H H H H H H H H -0.075712 -0.329068 -0.459047 0.499246 -0.309129 -0.387032 -0.230778 -0.230373 -0.228253 -0.624937 0.235178 0.221433 0.289770 0.263757 0.254490 0.229763 0.233087 0.229081 0.223479 0.195045 0.00000 -2.10350748e-01 4.13617563e-01 4.07268971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5347 1.0513 1.0352 1.5693 -55.5164 -69.8064 -67.7990 0.9062 -0.1738 0.7853 8.8576 -5.4325 -3.4251 0.9062 -0.1738 0.7853 9.7368 68.2691 36.6783 7.6802 20.1798 16.5240 -9.3641 22.3636 18.3768 1.9721 -1523.3975 -907.9056 -201.9744 68.8362 -1.7524 112.3973 -136.5625 -4.2995 -147.7079 -413.2876 -313.7517 -188.1078 -33.1693 2.8567 26.8350 0 -825.0613216 3.625E-9 1.89E-5 6.5853729,-4.0389028,-2.5464701,0.6737701,-0.1292331,0.5838735 C01 [X(C8H10Cl1N1)] -0.2103507 0.4136176 0.407269 @ -0.000010031 -0.000001197 0.000006107 -0.000005462 -0.000019249 -0.000002346 -0.000014882 0.000015139 0.000001749 0.000027044 -0.000037950 0.000029006 0.000047232 0.000001700 0.000018931 -0.000032102 0.000029040 -0.000038106 -0.000045520 -0.000022360 -0.000019847 0.000053616 -0.000019031 0.000006999 0.000003458 0.000047447 0.000018693 0.000003831 -0.000001361 -0.000014108 -0.000008295 -0.000006299 -0.000011425 0.000000595 0.000001728 0.000009165 -0.000008962 -0.000005574 0.000011064 -0.000009580 0.000016641 -0.000009514 0.000007074 -0.000006150 0.000015446 -0.000016014 0.000013359 -0.000015228 0.000001199 -0.000016144 -0.000002403 0.000004590 0.000001918 -0.000006264 0.000000415 0.000000370 0.000001985 0.000001793 0.000007972 0.000000096 145.5453 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000066754 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5453 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16738.inp" -scrdir="/scratch/" chk=000066754-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 000066754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 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 (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| 0.000094 0.000033 0.007285 0.002921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.345233e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.5329325919 128 292 128 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5453 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.583137 0.000000 3.160416 1.475908 0.000000 2.821246 2.492110 1.525098 0.000000 1.839424 3.800471 2.578063 1.414409 0.000000 4.122134 2.853842 2.561198 1.419737 2.412018 0.000000 2.780842 4.951647 3.885674 2.481709 1.407810 2.822095 0.000000 4.632323 4.252401 3.867192 2.470968 2.793496 1.411672 2.444657 0.000000 4.104813 5.129252 4.388594 2.863561 2.429166 2.448060 1.413461 1.413609 0.000000 5.470630 1.474586 2.479566 3.822388 5.039261 4.277920 6.289509 5.685913 6.558232 0.000000 3.365122 2.096024 1.109889 2.156807 3.021783 3.125093 4.308725 4.376973 4.857974 2.632492 0.000000 2.705145 2.174942 1.115940 2.163885 2.731225 3.407484 4.113927 4.591171 4.875480 2.852973 1.771861 0.000000 4.970069 2.438699 2.716598 2.149584 3.394141 1.095011 3.916754 2.193222 3.450376 3.759370 3.230675 3.694455 0.000000 4.849369 1.028694 2.084803 2.747112 3.979559 2.938535 5.017132 4.221017 5.110588 2.092453 2.972958 2.512642 2.533414 0.000000 2.881161 5.919422 4.751078 3.462640 2.173265 3.915715 1.093794 3.443589 2.188217 7.205280 5.110526 4.807988 5.010184 5.981230 0.000000 5.727711 4.869097 4.735760 3.457338 3.888891 2.175152 3.438652 1.095425 2.179381 6.262740 5.224122 5.535346 2.529874 4.775116 4.353670 0.000000 4.954588 6.192517 5.483816 3.958772 3.422330 3.444710 2.173908 2.186161 1.095227 7.630617 5.931698 5.949166 4.365245 6.129483 2.518072 2.521755 0.000000 5.661735 2.117657 2.771443 4.099453 5.283107 4.558656 6.531611 5.949810 6.811698 1.105875 2.460746 3.281936 4.041656 2.985961 7.432893 6.519027 7.878853 0.000000 6.474453 2.116800 3.420661 4.603545 5.899483 4.798055 7.067906 6.162524 7.176199 1.104157 3.659889 3.831699 4.083386 2.387132 8.032708 6.586590 8.213021 1.783065 0.000000 5.370335 2.188756 2.797959 4.263379 5.289807 4.974231 6.623664 6.368355 7.083447 1.117357 2.979710 2.721951 4.621002 2.596055 7.440820 7.047007 8.170378 1.792724 1.797858 0.000000 C8H10ClN 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 0 145.5453 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:20ClNCC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s3;s1s4;s4;s5;s6;s7s8;s2;s3;s3;s6;s2;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.4266526 0.8258070 0.5298275 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= 3570 NPrTT= 17630 LenC2= 3370 LenP2D= 11658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.09D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -824.876404607353 -824.907452144564 -0.031047537211 -825.036775555729 -0.129323411164 -825.040790074203 -0.004014518475 -825.060645175415 -0.019855101211 -825.061271566724 -0.000626391309 -825.061297089660 -0.000025522936 -825.061303581885 -0.000006492225 -825.061311979485 -0.000008397599 -825.061311676454 0.000000303030 -825.061312112645 -0.000000436191 -825.061312231858 -0.000000119212 -825.061312235432 -0.000000003575 -825.061312235466 -0.000000000034 -825.061312235492 -0.000000000026 -825.061312235490 0.000000000003 -825.061312235 16 8.218329634488e+02 -3.070272487042e+03 8.588452787657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.21D+02 8.52D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 4.75D+01 1.38D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 2.25D-01 6.02D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 1.07D-04 1.11D-03. 36 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.10D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.06D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.29D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.580 -5.504 119.758 -2.369 0.468 52.424 205.792 -5.991 235.781 -6.882 0.663 80.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494.400S 2017-05-30T15:41:12.000+02:00 -100.70019 -13.98645 -9.96413 -9.92962 -9.92673 -9.91782 -9.91499 -9.91468 -9.91094 -9.90751 -9.17920 -7.00469 -6.99142 -6.99103 -0.82877 -0.80315 -0.75514 -0.70044 -0.66657 -0.62986 -0.58334 -0.54469 -0.53169 -0.46705 -0.43854 -0.42536 -0.40543 -0.39604 -0.38293 -0.37821 -0.36275 -0.35054 -0.33538 -0.32770 -0.31165 -0.31079 -0.28677 -0.26666 -0.22927 -0.21801 -0.17193 -0.04412 -0.04283 -0.01519 0.06318 0.08784 0.10060 0.11827 0.12277 0.13269 0.13730 0.14440 0.14974 0.16831 0.17591 0.18407 0.19927 0.21183 0.22027 0.23394 0.25439 0.26270 0.26440 0.27037 0.28520 0.30413 0.30610 0.33714 0.34535 0.35944 0.36355 0.37159 0.37622 0.39208 0.39897 0.40994 0.41603 0.43375 0.44096 0.45397 0.47263 0.50156 0.53832 0.56525 0.58597 0.61138 0.61568 0.63021 0.68232 0.69239 0.72089 0.73863 0.74492 0.77699 0.86032 0.86175 0.90409 0.92277 0.94846 0.96385 1.00530 1.02455 1.03739 1.04166 1.07501 1.10798 1.12768 1.17030 1.18651 1.20532 1.27224 1.31296 1.44321 1.49510 5.88404 5.91651 5.93293 8.83665 22.29050 22.52284 22.54113 22.57144 22.61752 22.66131 22.67791 22.77428 31.49061 217.74065 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 Cl N C C C C C C C C H H H H H H H H H H -0.075683 -0.329099 -0.459041 0.499441 -0.309213 -0.387210 -0.230763 -0.230408 -0.228240 -0.624899 0.235167 0.221432 0.289802 0.263758 0.254506 0.229774 0.233075 0.229079 0.223476 0.195044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N C C C C C C C C -0.075683 -0.065340 -0.002442 0.499441 -0.309213 -0.097408 0.023743 -0.000633 0.004836 0.022700 0.00000 -3.30409538e-01 -4.56213050e-01 -2.52756796e-01 1.23579861e+02 -5.50412152e+00 1.19758081e+02 -2.36936325e+00 4.68469960e-01 5.24242157e+01 -7.7689 -0.0025 -0.0020 0.0007 4.4557 9.2722 58.1559 84.2147 123.2940 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 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 58.0127 84.1840 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