Gaussian 09 GINC-KIMIK2160 CBGUSER 000151495 EM64L-G09RevD.01 2-Sep-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 164.20759999999996 0 1 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9544.inp" -scrdir="/scratch/" chk=000151495.chk nprocshared=12 mem=21GB #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 000151495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 2 2 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 1 1 2 3 3 3 4 5 5 5 7 7 7 8 8 8 9 9 9 5 6 6 6 8 9 10 7 11 12 10 13 14 15 16 17 18 19 20 1.8088 1.7771 1.6899 1.4089 1.4649 1.4662 1.1604 1.5261 1.0957 1.0951 1.4705 1.0968 1.0966 1.0896 1.0945 1.0948 1.0948 1.0905 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 1 1 1 7 7 11 1 1 2 5 5 5 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 1 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 8 9 9 7 11 12 11 12 12 2 3 3 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 99.059 122.383 123.9954 113.6209 112.2662 108.7707 109.2562 110.041 108.7719 107.6232 117.485 116.7905 125.7236 112.5582 110.196 108.7041 109.8037 108.9376 106.44 113.9807 108.3499 108.4843 108.5535 108.1552 109.2435 109.5428 112.7963 108.1596 107.52 109.2159 109.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 4 4 10 10 7 7 3 3 -1 -2 180.1143 estimate D2E/DX2|estimate D2E/DX2 180.0256 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 6 6 6 5 5 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 11 11 11 12 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 11 12 2 3 1 2 1 2 15 16 17 15 16 17 18 19 20 18 19 20 10 13 14 10 13 14 10 13 14 176.9054 -61.0717 56.1502 -89.6827 90.004 -179.6514 0.0062 0.0471 179.7048 6.7615 -114.1991 127.3108 -172.9657 66.0737 -52.4164 148.4395 28.7241 -92.6146 -31.8383 -151.5537 87.1075 61.6085 -61.3279 -177.6172 -59.6887 177.3749 61.0856 -177.3574 59.7063 -56.583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 120 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= 3916 NPrTT= 18766 LenC2= 3626 LenP2D= 11814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00084 0.00373 0.00566 0.00972 0.01425 0.01984 0.04509 0.05063 0.05215 0.05851 0.06181 0.06537 0.07272 0.07469 0.07503 0.07563 0.08075 0.11024 0.11984 0.14486 0.15345 0.15916 0.16008 0.16063 0.16142 0.16295 0.16530 0.17041 0.18890 0.22222 0.23638 0.24737 0.25214 0.29079 0.29874 0.33741 0.34016 0.34075 0.34192 0.34258 0.34282 0.34457 0.34627 0.34730 0.34901 0.35378 0.35835 0.36250 0.37024 0.45930 0.48489 0.60119 1.24229 RFO step: Lambda=-1.33362683D-08. 1 2 0.00053556 0.00000014 0.00000018 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.55186 3.52934 3.23710 2.59119 2.79437 2.80078 2.25525 2.91998 2.08254 2.08521 2.78269 2.09059 2.09403 2.07827 2.08923 2.08957 2.07977 2.08835 2.08938 1.76030 2.12186 2.13513 2.02616 1.97229 1.82480 1.86163 1.96080 1.90825 1.93269 2.14267 1.94824 2.19226 1.98335 1.89832 1.89877 1.91973 1.89525 1.86465 1.90351 1.91749 1.92003 1.91005 1.90780 1.90490 1.89551 1.93641 1.94061 1.89855 1.89752 1.89446 3.14742 3.14295 1.40804 -2.73754 -0.68929 0.06608 -3.08142 -3.12796 0.00753 0.00376 3.13925 -0.02356 -2.11704 2.06871 3.12732 1.03384 -1.06360 3.10006 1.01421 -1.09601 -0.05090 -2.13675 2.03622 1.10341 -1.04122 -3.06621 -0.95630 -3.10093 1.15726 -3.10934 1.02921 -0.99578 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 -0.00001 -0.00001 0.00021 -0.00007 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00010 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00004 -0.00011 -0.00006 -0.00002 -0.00012 0.00007 0.00002 0.00010 0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00008 -0.00002 -0.00002 -0.00018 -0.00018 0.00011 0.00011 0.00120 0.00117 0.00120 0.00092 0.00090 0.00092 0.00004 0.00009 0.00005 0.00032 0.00037 0.00033 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 -0.00010 -0.00011 -0.00011 0.00006 -0.00017 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00003 -0.00005 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00001 0.00004 -0.00001 -0.00007 -0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00007 -0.00004 -0.00041 -0.00044 -0.00049 0.00023 0.00021 -0.00011 -0.00014 -0.00007 -0.00010 -0.00081 -0.00081 -0.00082 -0.00085 -0.00084 -0.00086 0.00084 0.00078 0.00081 0.00088 0.00081 0.00084 -0.00013 -0.00015 -0.00013 -0.00008 -0.00010 -0.00008 -0.00009 -0.00011 -0.00009 0.00028 -0.00024 0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00012 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00008 -0.00002 -0.00006 -0.00003 -0.00007 -0.00014 0.00006 0.00008 0.00009 0.00003 0.00001 -0.00004 0.00008 0.00002 0.00004 -0.00003 -0.00008 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00009 -0.00042 -0.00041 -0.00041 0.00021 0.00019 -0.00029 -0.00032 0.00004 0.00001 0.00039 0.00037 0.00037 0.00008 0.00006 0.00006 0.00088 0.00087 0.00086 0.00119 0.00118 0.00117 -0.00006 -0.00009 -0.00007 0.00002 -0.00001 0.00000 -0.00019 -0.00022 -0.00021 3.55213 3.52910 3.23712 2.59124 2.79433 2.80078 2.25524 2.91986 2.08252 2.08521 2.78272 2.09059 2.09405 2.07826 2.08923 2.08959 2.07977 2.08835 2.08937 1.76029 2.12194 2.13512 2.02609 1.97226 1.82473 1.86149 1.96086 1.90833 1.93278 2.14270 1.94825 2.19222 1.98343 1.89834 1.89881 1.91970 1.89518 1.86461 1.90352 1.91751 1.92004 1.91005 1.90778 1.90488 1.89551 1.93643 1.94057 1.89855 1.89752 1.89447 3.14746 3.14287 1.40762 -2.73795 -0.68970 0.06629 -3.08123 -3.12825 0.00721 0.00380 3.13926 -0.02318 -2.11668 2.06908 3.12739 1.03389 -1.06354 3.10094 1.01508 -1.09515 -0.04970 -2.13556 2.03739 1.10335 -1.04131 -3.06629 -0.95628 -3.10095 1.15726 -3.10953 1.02899 -0.99599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001813 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.065720e-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 1 1 2 3 3 3 4 5 5 5 7 7 7 8 8 8 9 9 9 5 6 6 6 8 9 10 7 11 12 10 13 14 15 16 17 18 19 20 1.8796 1.8676 1.713 1.3712 1.4787 1.4821 1.1934 1.5452 1.102 1.1034 1.4725 1.1063 1.1081 1.0998 1.1056 1.1058 1.1006 1.1051 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 8 1 1 1 7 7 11 1 1 2 5 5 5 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 1 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 8 9 9 7 11 12 11 12 12 2 3 3 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 100.8576 121.5736 122.334 116.0902 113.0038 104.5533 106.6634 112.3454 109.3348 110.7351 122.7658 111.6258 125.6074 113.6374 108.7658 108.7915 109.9922 108.59 106.8367 109.0631 109.8639 110.0099 109.4375 109.3087 109.1426 108.6048 110.9484 111.1886 108.779 108.7197 108.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 4 10 7 3 -1 180.334 -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 6 6 6 5 5 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 11 11 11 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 12 2 3 1 2 1 2 15 16 17 15 16 17 18 19 20 18 19 20 10 13 14 10 13 14 10 13 80.6745 -156.8496 -39.4932 3.7861 -176.5525 -179.2187 0.4312 0.2157 179.8655 -1.3502 -121.2977 118.5281 179.182 59.2345 -60.9397 177.6205 58.1101 -62.7967 -2.9161 -122.4265 116.6667 63.2207 -59.6578 -175.6812 -54.7919 -177.6704 66.3062 -178.1522 58.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.20759999999996 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.964136 0.000000 2.720352 2.760646 0.000000 3.901644 6.777621 5.720870 0.000000 1.808813 3.672159 3.470794 3.512422 0.000000 1.777137 1.689917 1.408904 5.431515 2.728055 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0.89571 0.59264 0.34140 0.06902 0.04852 0.03187 0.05403 -0.01040 -0.02290 0.02169 -0.03889 0.02468 0.12516 -0.00987 -0.04715 -0.12289 0.11296 -0.10744 0.00019 0.02120 0.00232 0.00399 0.02478 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74102 1.22738 0.97725 1.00788 1.07577 0.84572 1.78958 1.81331 1.79484 0.21196 0.20815 0.21157 0.59130 0.89654 0.65451 0.26628 0.89468 0.48191 0.74104 1.22736 0.97744 1.00943 1.06548 0.87696 1.80461 1.79360 1.79796 0.21082 0.21253 0.21224 0.76746 0.62745 0.67390 0.74230 0.43790 0.75345 1.15926 0.83112 0.83022 0.63928 0.97673 0.95138 1.12120 0.06338 0.01319 0.36421 1.16037 0.82965 0.94990 0.72397 0.87267 1.00192 0.86581 0.20015 0.17719 0.20392 1.17425 0.81422 0.72016 0.76169 0.85684 0.97280 0.85520 0.06840 0.30406 0.12097 1.17455 0.81409 0.76396 0.66574 0.87904 0.87986 0.76887 0.22180 0.17410 0.27444 1.17420 0.81426 0.72708 0.63146 0.87402 0.88625 0.95043 0.05378 0.11824 0.19966 1.17422 0.81436 0.73736 0.68740 0.78886 0.98597 0.93471 0.08298 0.23057 0.18428 1.17421 0.81436 0.73617 0.69050 0.93141 0.80757 0.97228 0.16670 0.09520 0.22215 1.17462 0.81385 0.78334 0.31609 0.82362 0.89741 0.81313 0.18412 0.14284 0.19071 0.51400 0.21952 0.51033 0.18657 0.50558 0.21903 0.50695 0.22970 0.50677 0.21294 0.51372 0.24255 0.51505 0.24981 0.51462 0.24870 0.50825 0.21114 0.51493 0.24729 1.6006 -1.6971 3.5960 4.2864 -80.8887 -77.5583 -74.5719 -21.7463 -3.7040 1.6401 -3.2157 0.1147 3.1010 -21.7463 -3.7040 1.6401 -2.0072 -62.6267 21.1962 -18.3483 -2.0538 28.4483 -22.4274 -17.9669 11.8267 3.0343 -2503.9884 -811.0054 -227.2033 -272.7360 -29.4736 -123.8467 30.5549 2.1021 21.9647 -561.2918 -427.8035 -173.0255 -1.7778 -3.2916 -32.5573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.144110 0.000000 2.693679 2.747671 0.000000 4.049068 5.808903 6.056605 0.000000 1.879561 3.176613 4.143230 3.578320 0.000000 1.867648 1.713001 1.371197 5.237525 2.888485 0.000000 2.861869 3.543510 4.763815 2.665950 1.545188 3.546870 0.000000 4.123806 3.145622 1.478715 7.288316 5.375205 2.487984 5.867143 0.000000 2.892980 4.121857 1.482111 6.121737 4.698691 2.500153 5.395232 2.512158 0.000000 3.308698 4.741642 5.350502 1.193428 2.525974 4.359066 1.472533 6.553635 5.650911 0.000000 2.405866 4.206103 4.952477 3.651075 1.102031 3.793620 2.212891 6.265319 5.285882 2.792681 0.000000 2.437163 2.624891 4.163989 4.584145 1.103444 2.824961 2.175827 5.209676 4.975692 3.459228 1.814697 0.000000 3.034121 2.891092 4.286952 3.218280 2.170563 3.124248 1.106293 5.199777 5.113517 2.122772 3.106837 2.488683 0.000000 3.829530 4.082982 5.714192 3.194409 2.172242 4.426359 1.108114 6.735046 6.438069 2.106335 2.582180 2.477499 1.778187 0.000000 4.399813 2.548584 2.111492 7.412801 5.298749 2.559233 5.691266 1.099774 3.437723 6.561660 6.270278 4.957884 4.924014 6.431927 0.000000 4.713396 3.900980 2.125999 7.439187 6.024390 3.213219 6.313157 1.105571 2.778123 6.826730 6.935885 5.987771 5.568429 7.226614 1.800286 0.000000 4.698807 3.875914 2.127979 8.168943 6.035114 3.199131 6.718375 1.105755 2.793269 7.433679 6.834720 5.800865 6.136901 7.571871 1.799002 1.801871 0.000000 3.990972 4.855592 2.109196 7.053565 5.777802 3.381226 6.413816 2.500566 1.100567 6.640033 6.385479 6.006479 6.042826 7.458761 3.578397 2.481002 2.543386 0.000000 2.752142 4.466405 2.142216 5.317270 4.539129 2.821232 5.025290 3.269121 1.105105 5.012678 5.082440 5.040363 4.797801 6.118905 4.108757 3.304984 3.762448 1.793200 0.000000 2.820791 4.489941 2.145623 6.372724 4.647943 2.855161 5.608782 3.235217 1.105650 5.892276 5.046067 4.906405 5.516424 6.608818 4.092534 3.714667 3.251959 1.792979 1.794692 0.000000 1.5088803 0.5679212 0.4785308 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= 132 132 132 132 132 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 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= 3916 NPrTT= 18766 LenC2= 3627 LenP2D= 11706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1139.44874435658 -1139.49764781190 -0.048903455325 -1139.51612285344 -0.018475041535 -1139.27913521918 0.236987634260 -1139.56774465298 -0.288609433797 -1139.58894061974 -0.021195966764 -1139.59041804979 -0.001477430054 -1139.59068786066 -0.000269810864 -1139.59069954204 -0.000011681380 -1139.59072108367 -0.000021541633 -1139.59071916984 0.000001913832 -1139.59072153240 -0.000002362556 -1139.59072151485 0.000000017550 -1139.59072155430 -0.000000039457 -1139.59072156273 -0.000000008431 -1139.59072156345 -0.000000000720 -1139.59072156347 -0.000000000019 -1139.59072156347 0.000000000006 -1139.59072156 18 1.136260762438e+03 -4.046917516379e+03 1.093124406474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29714618e-01 -6.67680798e-01 1.41478641e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024982887 -0.007854269 -0.043058474 0.012701469 0.006872154 0.003195101 -0.008869530 0.030431475 -0.013130603 -0.031788315 -0.059507345 -0.027065364 -0.003175569 0.001416287 0.028607100 0.034201637 -0.021244117 0.016706787 -0.003351236 -0.003028300 -0.003512733 0.000648676 -0.001614806 0.000574007 -0.000591152 -0.001272079 0.000755426 0.028018246 0.057946149 0.025698676 -0.000400689 -0.003987005 0.004695383 0.003286988 0.005731202 0.001136477 -0.001820645 0.003538840 -0.005023548 -0.002561746 0.000522866 0.005726001 -0.003117344 0.009300019 -0.002030392 0.006407156 -0.004825113 -0.003543563 0.001647278 -0.005153238 0.006291283 0.004622265 -0.003959981 0.000503880 -0.005046953 0.003780888 -0.002830309 -0.005827650 -0.007093627 0.006304863 0.059507345 0.017034934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.62025358728 -1139.62027321550 -0.000019628222 -1139.62027315396 0.000000061533 -1139.62027326483 -0.000000110864 -1139.62027327054 -0.000000005712 -1139.62027327383 -0.000000003289 -1139.62027327398 -0.000000000154 -1139.62027327399 -0.000000000011 -1139.62027327400 -0.000000000009 -1139.62027327 9 1.135705487754e+03 -4.044212201948e+03 1.092111649680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -88.110546 -88.046851 -14.070862 -14.011434 -10.007998 -9.952055 -9.950722 -9.950631 -9.947742 -9.943097 -7.711612 -7.648881 -5.734646 -5.729474 -5.721606 -5.672574 -5.664466 -5.660416 -0.906885 -0.834639 -0.767298 -0.722517 -0.692061 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22.561625 22.625083 31.455280 31.484198 191.579273 191.714125 121.096099 121.096124 22.047516 22.047963 15.959708 15.957273 15.958038 15.956550 15.950340 15.957256 18.392621 18.391167 17.452582 17.460986 17.472068 17.450080 17.464186 17.468077 1.885530 2.200571 1.699311 1.731635 1.587735 1.823638 1.986655 1.719664 1.607365 1.253090 1.385317 1.039716 1.123020 1.566002 1.242693 1.295112 1.030597 1.197973 1.496562 1.701363 1.324150 1.896936 1.813633 1.485284 1.585729 1.869267 1.832093 1.893468 1.939031 1.919681 1.857990 2.135142 2.028781 1.882240 1.653145 1.437554 1.153278 1.359664 1.315823 0.948085 1.204501 1.324429 1.241577 1.202421 1.331671 1.023992 1.502394 1.269885 1.338655 1.690452 1.523011 1.418489 1.334459 1.321207 1.382510 1.892692 1.603390 1.782663 1.828443 1.815646 2.019100 2.127141 2.152334 1.682671 1.590772 1.769906 2.188098 1.720512 2.807140 2.526495 2.451517 2.441002 2.524066 2.344607 2.491371 2.258481 2.425672 2.536153 2.520951 2.566432 3.316549 3.199786 3.096324 3.633359 3.010116 2.988164 3.373480 2.721322 2.521248 2.650634 2.770650 2.592369 2.644123 2.654035 2.843110 2.677469 2.797080 2.739407 3.908837 3.943921 13.887912 13.837371 13.853930 13.929212 13.848919 13.873782 29.710557 29.760576 57.393268 57.416630 57.393063 57.395615 57.400249 57.380589 80.070887 80.061616 495.104602 495.256115 1.135705487754D+03 PT2878.100S Sat Sep 2 17:28:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N N C C C C C C H H H H H H H H H H 0.310336 0.068082 0.050034 0.014440 -0.648582 -0.616462 -0.429382 -0.620705 -0.610559 -0.139735 0.266475 0.303099 0.275385 0.263353 0.280286 0.243734 0.235139 0.236674 0.280614 0.237773 0.00000 -9.95206 -9.95072 -9.95063 -9.94774 -9.94310 -7.71161 -7.64888 -5.73465 -5.72947 -5.72161 -5.67257 -5.66447 -5.66042 -0.90688 -0.83464 -0.76730 -0.72252 -0.69206 -0.66228 -0.62999 -0.58684 -0.50679 -0.48028 -0.45320 -0.44332 -0.42871 -0.42095 -0.40156 -0.38465 -0.38411 -0.36414 -0.35619 -0.34236 -0.31987 -0.30169 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74108 1.22730 0.97831 1.00753 1.08584 0.83985 1.79140 1.79591 1.80723 0.21191 0.21132 0.20970 0.60954 0.66701 0.80897 0.42336 0.51827 0.85342 0.74103 1.22737 0.97741 1.00944 1.06091 0.88641 1.80631 1.78867 1.80104 0.21044 0.21338 0.21172 0.78925 0.56370 0.71431 0.88101 0.29922 0.83189 1.15921 0.83113 0.82678 0.65251 0.98221 0.95162 1.13043 0.09741 0.02160 0.34913 1.16044 0.82963 0.95382 0.74534 0.93131 0.90098 0.87698 0.20056 0.20798 0.21332 1.17437 0.81418 0.72362 0.77806 0.90055 0.84224 0.88880 0.20949 0.15279 0.16083 1.17465 0.81420 0.77338 0.60633 0.82064 0.90977 0.75883 0.20070 0.09380 0.27135 1.17425 0.81426 0.72952 0.61543 0.90209 0.89564 0.89344 0.13088 0.12832 0.11539 1.17426 0.81437 0.73620 0.70225 0.77526 0.98258 0.92857 0.08736 0.22695 0.18776 1.17425 0.81440 0.73460 0.71235 0.96682 0.75841 0.96675 0.20299 0.07012 0.22371 1.17468 0.81389 0.78922 0.32551 0.84776 0.83234 0.81586 0.15642 0.17180 0.18592 0.50813 0.21815 0.49862 0.19635 0.49730 0.20977 0.50263 0.24205 0.50228 0.22433 0.51002 0.25072 0.50989 0.25045 0.51203 0.25076 0.50641 0.22554 0.50722 0.23231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N N C C C C C C H H H H H H H H H H 0.212050 -0.013504 -0.002038 -0.020366 -0.644950 -0.423658 -0.399215 -0.615570 -0.624390 -0.113394 0.273719 0.305031 0.292928 0.255316 0.273389 0.239258 0.239662 0.237206 0.268047 0.260478 0.00000 1.56288299e+00 -5.62326075e-01 4.47005316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9725 -1.4293 1.1362 4.3720 -81.2121 -70.5217 -76.3805 -15.8349 -11.6110 0.1178 -5.1740 5.5164 -0.3424 -15.8349 -11.6110 0.1178 96.3492 -12.3278 -84.7805 -2.3433 2.5275 -2.0647 -2.5348 1.7848 -30.1321 -1.3024 -2387.9215 -743.3649 -396.6522 36.6921 -171.0339 97.9317 -32.4255 -54.1391 -30.0841 -458.2165 -443.1219 -197.2594 -18.9250 -16.9843 37.9301 0 -1139.6202733 5.711E-9 1.735E-5 -3.8467581,4.1013124,-0.2545543,-11.7728363,-8.632495,0.087592 C01 [X(C6H10N2S2)] 1.562883 -0.5623261 0.4470053 @ 0.000051797 -0.000025916 -0.000013877 -0.000002703 -0.000008014 0.000007946 0.000016839 -0.000004270 -0.000003893 0.000011334 0.000014246 0.000002654 -0.000054980 0.000055625 -0.000013925 -0.000042303 0.000010612 0.000014512 0.000035280 -0.000020004 0.000043864 -0.000014864 -0.000005322 -0.000003486 -0.000000426 0.000000133 -0.000006014 -0.000021271 -0.000008026 -0.000016284 0.000001349 -0.000007245 -0.000003873 0.000013548 -0.000008322 0.000002655 -0.000001804 0.000003688 0.000001209 -0.000006670 0.000002710 0.000000562 0.000002812 -0.000004038 0.000005311 0.000002521 0.000002479 0.000000137 0.000004692 -0.000001139 0.000002198 0.000001368 0.000000855 -0.000007264 0.000004030 0.000001670 -0.000006798 -0.000000548 0.000000277 -0.000005635 164.20759999999996 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000151495 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11024.inp" -scrdir="/scratch/" chk=000151495-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 000151495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 2 2 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| 0.000079 0.000025 0.041999 0.010647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.7748054953 136 304 136 46 46 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 0 164.20759999999996 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.144111 0.000000 2.693679 2.747671 0.000000 4.049068 5.808902 6.056605 0.000000 1.879561 3.176613 4.143230 3.578320 0.000000 1.867649 1.713001 1.371197 5.237525 2.888485 0.000000 2.861869 3.543510 4.763815 2.665950 1.545188 3.546869 0.000000 4.123807 3.145622 1.478715 7.288315 5.375205 2.487984 5.867143 0.000000 2.892980 4.121857 1.482112 6.121736 4.698691 2.500154 5.395231 2.512158 0.000000 3.308698 4.741641 5.350502 1.193428 2.525974 4.359066 1.472533 6.553634 5.650911 0.000000 2.405866 4.206103 4.952477 3.651075 1.102031 3.793620 2.212890 6.265319 5.285882 2.792680 0.000000 2.437163 2.624890 4.163988 4.584145 1.103444 2.824960 2.175827 5.209676 4.975692 3.459228 1.814697 0.000000 3.034120 2.891091 4.286951 3.218280 2.170562 3.124248 1.106293 5.199776 5.113517 2.122771 3.106836 2.488683 0.000000 3.829529 4.082981 5.714191 3.194409 2.172242 4.426359 1.108114 6.735045 6.438069 2.106334 2.582179 2.477498 1.778187 0.000000 4.399814 2.548584 2.111492 7.412801 5.298749 2.559233 5.691266 1.099774 3.437724 6.561660 6.270279 4.957884 4.924014 6.431927 0.000000 4.713397 3.900980 2.125999 7.439187 6.024389 3.213220 6.313157 1.105571 2.778123 6.826730 6.935885 5.987771 5.568429 7.226613 1.800285 0.000000 4.698808 3.875915 2.127979 8.168943 6.035113 3.199131 6.718375 1.105755 2.793269 7.433678 6.834720 5.800865 6.136901 7.571871 1.799002 1.801871 0.000000 3.990973 4.855592 2.109197 7.053565 5.777802 3.381226 6.413816 2.500566 1.100567 6.640034 6.385479 6.006479 6.042826 7.458761 3.578396 2.481002 2.543385 0.000000 2.752142 4.466404 2.142216 5.317270 4.539128 2.821232 5.025290 3.269121 1.105105 5.012678 5.082440 5.040363 4.797800 6.118904 4.108757 3.304984 3.762448 1.793201 0.000000 2.820791 4.489941 2.145622 6.372724 4.647943 2.855161 5.608782 3.235217 1.105650 5.892276 5.046068 4.906406 5.516424 6.608818 4.092534 3.714667 3.251959 1.792978 1.794692 0.000000 C6H10N2S2 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 0 164.20759999999996 AuxInfo=1/0/N:8,9,7,10,5,6,4,3,2,1/E:(1,2)/CRV:4.2,6.3,7.1,9.1/rA:20SS1NN1CC3CCCC2HHHHHHHHHH/rB:;;;s1;s1s2s3;s5;s3;s3;s4s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.5088803 0.5679213 0.4785309 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= 3916 NPrTT= 18766 LenC2= 3627 LenP2D= 11706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1139.47636526892 -1139.46640616044 0.009959108480 -1139.53785854746 -0.071452387025 -1139.38246990401 0.155388643454 -1139.61000771952 -0.227537815512 -1139.61964864094 -0.009640921422 -1139.61994899304 -0.000300352098 -1139.62017210910 -0.000223116061 -1139.62018371925 -0.000011610150 -1139.62018521678 -0.000001497530 -1139.62028342282 -0.000098206042 -1139.62028351611 -0.000000093293 -1139.62028330659 0.000000209520 -1139.62028362554 -0.000000318948 -1139.62028364474 -0.000000019197 -1139.62028364538 -0.000000000645 -1139.62028364547 -0.000000000086 -1139.62028364551 -0.000000000043 -1139.62028364553 -0.000000000013 -1139.62028365 19 1.135705431185e+03 -4.044212067980e+03 1.092111547655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 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= 6.57D-15 1.59D-09 XBig12= 3.16D+02 1.28D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 1.63D+02 2.60D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 8.90D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 3.84D-04 2.71D-03. 37 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 4.03D-08 1.85D-05. 3 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 2.93D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 6.40D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.615 -1.352 121.636 -9.929 -1.116 73.487 218.829 4.501 294.859 -22.684 -8.966 122.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.400S Sat Sep 2 17:30:23 2017 -88.11055 -88.04685 -14.07086 -14.01143 -10.00801 -9.95205 -9.95072 -9.95063 -9.94774 -9.94310 -7.71162 -7.64888 -5.73465 -5.72948 -5.72161 -5.67258 -5.66447 -5.66042 -0.90688 -0.83464 -0.76730 -0.72252 -0.69206 -0.66229 -0.62999 -0.58684 -0.50679 -0.48028 -0.45320 -0.44331 -0.42871 -0.42095 -0.40157 -0.38465 -0.38410 -0.36414 -0.35619 -0.34237 -0.31988 -0.30169 -0.29573 -0.29015 -0.28331 -0.22628 -0.20245 -0.19366 -0.06411 -0.02367 -0.00850 -0.00427 -0.00174 0.05384 0.06780 0.08163 0.08352 0.11454 0.11995 0.12378 0.13234 0.13494 0.15071 0.15249 0.17409 0.17810 0.18107 0.18477 0.19921 0.20292 0.24316 0.25962 0.26800 0.27790 0.28303 0.29534 0.29773 0.31957 0.32754 0.33523 0.34913 0.35308 0.37776 0.41376 0.42265 0.44477 0.46259 0.47372 0.53814 0.54621 0.56592 0.58387 0.59608 0.62213 0.63348 0.63870 0.66207 0.69507 0.71547 0.73032 0.80938 0.82110 0.84642 0.86922 0.88088 0.93327 0.95961 1.00586 1.01466 1.05090 1.06527 1.07631 1.09886 1.10925 1.13619 1.18800 1.23480 1.27778 1.30821 1.39251 5.12955 5.13510 5.14787 5.18829 5.22464 5.28459 7.34505 7.46446 22.38068 22.41436 22.50510 22.54531 22.56163 22.62508 31.45528 31.48420 191.57927 191.71412 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 S S N N C C C C C C H H H H H H H H H H 0.212084 -0.013379 -0.001899 -0.020350 -0.644912 -0.423998 -0.399163 -0.615598 -0.624354 -0.113424 0.273720 0.305028 0.292912 0.255301 0.273414 0.239258 0.239657 0.237191 0.268042 0.260469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.212084 -0.013379 -0.001899 -0.020350 -0.066164 -0.423998 0.149050 0.136731 0.141348 -0.113424 0.00000 1.65060888e+00 -1.28815068e-01 4.66140923e-01 1.38615277e+02 -1.35169925e+00 1.21636442e+02 -9.92887967e+00 -1.11588918e+00 7.34865321e+01 -6.7604 -0.0018 -0.0016 0.0028 4.3993 12.5347 33.6467 46.4161 71.7889 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 33.5158 46.3073 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