Gaussian 09 GINC-KIMIK2064 CBGUSER 000293295 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8676.inp" -scrdir="/scratch/" chk=000293295.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293295 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 13 15 15 15 16 16 16 14 15 11 14 6 8 17 8 11 7 9 10 11 14 12 18 13 19 13 20 21 16 22 23 24 25 26 1.3594 1.4716 1.2059 1.202 1.4176 1.4105 1.0169 1.2987 1.4488 1.4128 1.4128 1.4085 1.4868 1.526 1.3895 1.0869 1.3891 1.0958 1.4073 1.0921 1.089 1.5115 1.1045 1.107 1.0983 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 6 6 8 8 4 4 7 6 6 10 4 4 5 6 6 12 7 7 13 2 2 5 9 9 13 10 10 12 1 1 3 1 1 1 16 16 22 15 15 15 24 24 25 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 17 17 11 7 9 9 10 11 11 5 14 14 12 18 18 13 19 19 5 7 7 13 20 20 12 21 21 3 8 8 16 22 23 22 23 23 24 25 26 25 26 26 117.9934 118.2364 120.0678 121.6956 121.2532 118.9151 120.2022 120.8827 118.8548 121.0517 120.0935 125.2326 115.6662 119.0841 118.8123 120.7153 120.4724 120.437 118.446 121.117 119.5638 125.1255 115.3107 120.9496 119.6741 119.3764 120.0637 120.2581 119.6782 125.619 107.7654 126.5976 110.1661 108.203 99.9074 113.1139 113.6482 110.8948 111.1926 111.9114 111.4958 107.4003 107.0569 107.5372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 15 15 14 14 14 8 8 17 17 6 6 17 17 11 11 8 8 4 4 9 9 4 4 7 7 6 6 11 11 6 6 10 10 4 4 5 5 6 6 18 18 7 7 19 19 9 9 20 20 1 1 1 22 22 22 23 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 8 8 8 8 8 8 11 11 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 3 8 16 22 23 7 9 7 9 5 14 5 14 4 14 2 7 10 11 10 11 12 18 12 18 13 19 13 19 2 5 2 5 1 3 1 3 13 20 13 20 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 26 5.5589 -175.905 -75.6783 48.4465 164.4586 -0.1561 179.8485 -179.9654 0.0393 0.1764 -178.3023 179.9824 1.5037 -0.0214 178.4095 179.778 -0.1366 179.9917 -0.0008 -0.013 179.9945 -179.9926 -0.0597 0.0121 179.945 0.0146 -179.9793 -179.9928 0.0133 -179.764 0.1452 0.2436 -179.8472 -93.0232 85.4946 88.3987 -93.0835 -0.0129 179.9729 -179.9459 0.0398 -0.0155 -179.9856 179.9782 0.0082 0.0147 179.985 -179.9711 -0.0008 -171.851 -51.7408 68.755 66.9116 -172.9781 -52.4824 -60.6947 59.4155 179.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6066 LenP2D= 20322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.62D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00564 0.00596 0.01116 0.01599 0.01658 0.01736 0.01867 0.02033 0.02043 0.02093 0.02110 0.02124 0.02163 0.02184 0.02358 0.02535 0.05198 0.05410 0.05582 0.05658 0.05913 0.06012 0.11743 0.12260 0.13764 0.15388 0.15986 0.15994 0.15999 0.16002 0.16006 0.16077 0.20278 0.22003 0.22555 0.22999 0.23727 0.24061 0.24650 0.24885 0.25038 0.25287 0.25786 0.26682 0.30279 0.31732 0.32994 0.33109 0.33243 0.33645 0.33878 0.33998 0.34149 0.34563 0.34653 0.34950 0.35199 0.37047 0.39269 0.40901 0.41317 0.42775 0.43743 0.44484 0.44638 0.46260 0.47339 0.49112 0.63231 0.78072 1.00734 RFO step: Lambda= 0.00000000D+00. 1 2 0.00063209 0.00000028 0.00000020 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.57422 2.84213 2.38633 2.38835 2.64535 2.62025 1.94122 2.49545 2.71709 2.69966 2.68175 2.67861 2.82825 2.86619 2.65586 2.07095 2.65669 2.06892 2.68765 2.06984 2.06861 2.89128 2.08636 2.07959 2.08923 2.08446 2.08392 2.03653 2.10345 2.14026 2.03947 2.07185 2.04710 2.12525 2.11083 2.07376 2.10162 2.10781 2.19812 1.94350 2.14156 2.07785 2.09850 2.10684 2.10381 2.05128 2.12810 2.10238 2.13657 2.04424 2.10662 2.08567 2.09090 2.09349 2.09879 2.09091 2.19210 1.98171 2.10934 1.92496 1.89294 1.79509 1.95159 1.96118 1.93091 1.90856 1.93369 1.93949 1.88897 1.88743 1.90443 -0.02870 3.12085 -1.49101 0.65159 2.69721 -0.00043 3.14104 3.13769 -0.00402 0.00132 3.13954 -3.13700 0.00122 -0.00095 -3.13881 3.14121 -0.00020 3.14122 -0.00065 -0.00025 3.14106 -3.14137 0.00014 0.00010 -3.14158 0.00022 -3.14112 -3.14110 0.00075 -3.14044 0.00098 0.00088 -3.14090 3.12040 -0.01366 -0.02444 3.12469 0.00010 3.14157 -3.14141 0.00005 -0.00003 -3.14139 3.14130 -0.00006 -0.00013 3.14123 3.14158 -0.00024 -3.03533 -0.95470 1.16556 1.14000 -3.06256 -0.94230 -1.04364 1.03699 -3.12593 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00017 0.00004 0.00066 0.00064 0.00065 0.00001 0.00002 0.00007 0.00008 -0.00002 0.00005 -0.00007 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00037 0.00024 0.00043 0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00009 0.00013 0.00016 0.00011 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00010 -0.00003 0.00008 0.00005 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00005 0.00004 0.00005 -0.00007 -0.00002 0.00003 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00016 -0.00014 -0.00014 -0.00016 -0.00015 -0.00015 -0.00018 -0.00016 -0.00016 -0.00009 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00007 -0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00021 0.00013 0.00079 0.00079 0.00075 0.00000 0.00003 0.00008 0.00011 -0.00002 0.00015 -0.00010 0.00008 0.00005 -0.00015 -0.00004 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00030 0.00022 0.00046 0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00021 -0.00020 -0.00017 -0.00020 -0.00019 -0.00017 -0.00021 -0.00020 -0.00018 2.57413 2.84214 2.38631 2.38836 2.64535 2.62028 1.94121 2.49544 2.71706 2.69967 2.68175 2.67860 2.82826 2.86618 2.65586 2.07095 2.65669 2.06892 2.68765 2.06984 2.06861 2.89126 2.08637 2.07958 2.08924 2.08446 2.08391 2.03654 2.10343 2.14028 2.03947 2.07189 2.04710 2.12526 2.11083 2.07376 2.10163 2.10780 2.19810 1.94355 2.14152 2.07786 2.09848 2.10684 2.10382 2.05128 2.12808 2.10240 2.13658 2.04421 2.10662 2.08567 2.09090 2.09348 2.09879 2.09091 2.19211 1.98169 2.10936 1.92503 1.89290 1.79504 1.95157 1.96121 1.93091 1.90857 1.93374 1.93948 1.88895 1.88740 1.90443 -0.02849 3.12098 -1.49021 0.65239 2.69797 -0.00043 3.14107 3.13777 -0.00391 0.00130 3.13970 -3.13710 0.00130 -0.00090 -3.13896 3.14117 -0.00025 3.14121 -0.00065 -0.00029 3.14103 -3.14137 0.00014 0.00013 -3.14155 0.00023 -3.14111 -3.14109 0.00076 -3.14042 0.00101 0.00090 -3.14086 3.12069 -0.01344 -0.02397 3.12508 0.00010 3.14156 -3.14141 0.00004 -0.00001 -3.14139 3.14132 -0.00007 -0.00016 3.14123 3.14157 -0.00023 -3.03553 -0.95490 1.16539 1.13980 -3.06275 -0.94247 -1.04384 1.03679 -3.12611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002771 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 13 15 15 15 16 16 16 14 15 11 14 6 8 17 8 11 7 9 10 11 14 12 18 13 19 13 20 21 16 22 23 24 25 26 1.3622 1.504 1.2628 1.2639 1.3999 1.3866 1.0272 1.3205 1.4378 1.4286 1.4191 1.4175 1.4966 1.5167 1.4054 1.0959 1.4059 1.0948 1.4222 1.0953 1.0947 1.53 1.1041 1.1005 1.1056 1.103 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 6 6 8 8 4 4 7 6 6 10 4 4 5 6 6 12 7 7 13 2 2 5 9 9 13 10 10 12 1 1 3 1 1 1 16 16 22 15 15 15 24 24 25 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 17 17 11 7 9 9 10 11 11 5 14 14 12 18 18 13 19 19 5 7 7 13 20 20 12 21 21 3 8 8 16 22 23 22 23 23 24 25 26 25 26 26 116.6845 120.5187 122.6281 116.8528 118.7085 117.29 121.768 120.9419 118.8177 120.4139 120.7684 125.9428 111.3545 122.7024 119.0522 120.2349 120.7129 120.5396 117.5294 121.931 120.4573 122.4167 117.1261 120.7006 119.4999 119.7995 119.948 120.2519 119.8 125.5983 113.5437 120.8564 110.2921 108.4573 102.8509 111.8178 112.3671 110.6332 109.3525 110.792 111.1246 108.2301 108.1415 109.116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 15 15 14 14 14 8 8 17 17 6 6 17 17 11 11 8 8 4 4 9 9 4 4 7 7 6 6 11 11 6 6 10 10 4 4 5 5 6 6 18 18 7 7 19 19 9 9 20 20 1 1 1 22 22 22 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 14 14 15 15 15 6 6 6 6 8 8 8 8 8 8 11 11 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 8 16 22 23 7 9 7 9 5 14 5 14 4 14 2 7 10 11 10 11 12 18 12 18 13 19 13 19 2 5 2 5 1 3 1 3 13 20 13 20 12 21 12 21 10 21 10 21 24 25 26 24 25 26 24 25 -1.6442 178.8115 -85.4283 37.3336 154.5389 -0.0247 179.9684 179.7766 -0.2303 0.0756 179.8825 -179.7369 0.0701 -0.0543 -179.8406 179.9783 -0.0117 179.9786 -0.0371 -0.0146 179.9697 -179.9873 0.0081 0.0056 -179.999 0.0124 -179.9731 -179.9718 0.0427 -179.9338 0.056 0.0501 -179.9601 178.7856 -0.7828 -1.4002 179.0314 0.0056 179.9985 -179.9898 0.0031 -0.0015 -179.9884 179.9833 -0.0036 -0.0077 179.9792 179.9995 -0.0136 -173.9115 -54.7004 66.7817 65.3171 -175.4719 -53.9897 -59.7959 59.4152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.255767 0.000000 2.279516 5.476954 0.000000 3.158637 4.069710 3.240009 0.000000 3.081745 2.297141 3.255213 2.406203 0.000000 4.413420 3.645498 4.546252 1.417643 2.836706 0.000000 4.901990 2.393318 5.086120 2.437730 2.480210 1.412802 0.000000 2.332890 3.470795 2.441426 1.410545 1.298687 2.427234 2.768104 0.000000 5.495298 4.846432 5.603769 2.453709 4.248996 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82181 -18.78547 -18.74356 -14.07794 -14.00110 -10.05129 -10.01196 -10.00342 -9.98463 -9.97049 -9.93417 -9.93364 -9.93241 -9.92430 -9.92226 -9.90395 -1.05309 -0.98067 -0.97325 -0.93210 -0.84165 -0.80464 -0.73333 -0.71631 -0.70730 -0.64903 -0.60568 -0.60416 -0.58765 -0.53716 -0.52397 -0.51567 -0.49751 -0.46445 -0.43928 -0.43566 -0.43311 -0.42245 -0.41368 -0.41198 -0.40799 -0.38129 -0.36473 -0.36311 -0.35882 -0.34890 -0.34463 -0.33519 -0.33054 -0.31301 -0.28091 -0.27722 -0.25778 -0.25241 -0.23109 -0.22018 -0.20423 -0.09065 -0.06948 -0.06162 -0.04131 0.02386 0.02797 0.05648 0.07872 0.08708 0.09610 0.11228 0.11493 0.11817 0.13248 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85929 0.95418 0.86967 1.05194 1.24446 1.14061 0.22543 0.45790 0.28954 1.13245 0.85921 0.97513 0.83388 1.30379 1.10248 1.00156 0.39963 0.21662 0.33865 1.13247 0.85919 0.97709 0.83757 1.24942 1.01853 1.13889 0.34448 0.34174 0.27007 1.15912 0.83113 0.82342 0.76011 0.97791 0.99639 1.14557 0.12077 0.18701 0.44834 1.15974 0.83028 0.88781 0.73603 1.01290 1.04237 0.88443 0.06683 0.07463 0.28485 1.17436 0.81389 0.76470 0.30599 0.81600 0.95487 0.81237 -0.09056 -0.14935 0.17133 1.17427 0.81388 0.75143 0.45489 0.93104 0.89384 0.81681 0.00095 -0.11780 0.21789 1.17441 0.81402 0.78056 0.31490 0.90262 0.85987 0.78821 0.02090 0.12409 0.19500 1.17430 0.81409 0.74785 0.52863 0.92718 0.91778 0.80338 0.09881 0.15967 0.24408 1.17438 0.81397 0.75609 0.55988 0.91987 0.95376 0.74494 0.06309 0.13924 0.20178 1.17445 0.81391 0.79094 0.25835 0.87124 0.89594 0.76000 0.17428 0.11301 0.17065 1.17441 0.81410 0.76002 0.51411 0.92733 0.93094 0.75378 0.01576 0.07770 0.22335 1.17436 0.81413 0.75366 0.53004 0.95016 0.90567 0.77276 0.15670 -0.03003 0.22321 1.17448 0.81381 0.80274 0.25005 0.91483 0.76391 0.82228 0.11717 0.15352 0.07199 1.17443 0.81420 0.75460 0.59231 0.66347 0.93731 0.98461 0.04435 0.09300 0.18774 1.17419 0.81440 0.72735 0.67106 0.92812 0.86638 0.94408 0.21919 0.11325 0.22628 0.49267 0.18751 0.51772 0.24215 0.50907 0.21590 0.51651 0.24634 0.51734 0.24168 0.51104 0.25313 0.51329 0.25745 0.50911 0.25930 0.51090 0.26301 0.50853 0.23136 -0.4669 6.6387 3.5038 7.5211 -68.0639 -97.5155 -98.2877 4.1816 -6.2697 -0.3371 19.8918 -9.5598 -10.3320 4.1816 -6.2697 -0.3371 -1.0437 56.7979 0.7834 2.2051 6.0712 40.1234 6.5624 -3.8755 18.1295 -2.1812 -3722.6988 -1026.0002 -338.8648 94.6483 -28.6976 117.5763 -133.9429 46.8744 -115.5471 -867.6096 -847.5464 -222.3305 -5.0307 47.9432 23.5174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988333 0.000000 2.336092 5.925689 0.000000 3.610406 4.091124 2.677860 0.000000 2.777871 2.345781 3.620501 2.411628 0.000000 4.818613 3.697628 4.074548 1.399860 2.875834 0.000000 5.060899 2.420930 4.953236 2.415437 2.503918 1.428600 0.000000 2.409707 3.521956 2.421594 1.386576 1.320537 2.419415 2.760019 0.000000 6.064556 4.895711 4.915415 2.462784 4.294640 1.419122 2.477825 3.727435 0.000000 6.458121 2.902702 6.327905 3.709823 3.810142 2.449953 1.417459 4.177477 2.841626 0.000000 4.215462 1.262793 4.795049 2.828480 1.437821 2.538829 1.496646 2.373865 3.846042 2.533705 0.000000 7.251875 5.126617 6.286975 3.729332 5.144171 2.434370 2.836146 4.853274 1.405420 2.448583 4.332761 0.000000 7.425456 4.307057 6.895124 4.219807 4.955382 2.820739 2.451692 5.039101 2.457442 1.405860 3.824838 1.422245 0.000000 1.362218 4.835987 1.263860 2.398882 2.491683 3.725291 4.268120 1.516721 4.855161 5.684373 3.801426 6.121223 6.474024 0.000000 1.503989 6.464778 2.791483 4.839683 4.281456 6.147639 6.522656 3.803076 7.294448 7.930298 5.719098 8.558014 8.841828 2.440846 0.000000 2.489770 7.120479 3.362311 5.447673 4.999239 6.740042 7.150723 4.507157 7.828704 8.537263 6.388378 9.095061 9.413880 3.203975 1.529999 0.000000 3.803662 5.112906 2.210643 1.027248 3.291945 2.136714 3.370843 2.065090 2.722371 4.574501 3.851194 4.113909 4.871909 2.453560 4.788190 5.330680 0.000000 6.256615 5.852908 4.723795 2.718870 4.923789 2.186586 3.469559 4.099748 1.095902 3.937523 4.723969 2.179331 3.454067 4.947590 7.330260 7.814785 2.548351 0.000000 6.892097 2.563567 7.081242 4.568055 4.130113 3.429697 2.154622 4.783389 3.936068 1.094827 2.707530 3.454662 2.191624 6.297171 8.392139 9.007549 5.501334 5.031905 0.000000 8.207887 6.201570 7.049230 4.622460 6.211742 3.427909 3.931439 5.835205 2.165860 3.438503 5.428064 1.095310 2.184224 7.018953 9.459109 9.965290 4.840135 2.504516 4.361839 0.000000 8.476826 4.980505 7.989640 5.314459 5.934012 3.915363 3.444263 6.106325 3.444022 2.173791 4.705700 2.183693 1.094660 7.556517 9.908606 10.474365 5.953504 4.352663 2.536457 2.510596 0.000000 2.128928 7.031844 2.480375 4.857215 4.760816 6.222534 6.787778 4.045705 7.238939 8.200646 6.168177 8.562073 8.990665 2.574633 1.104056 2.194412 4.611872 7.136825 8.763019 9.392466 10.074056 0.000000 2.051648 6.647790 3.774878 5.597622 4.656540 6.833077 7.040137 4.435684 8.053399 8.416453 6.068890 9.260360 9.425882 3.250008 1.100472 2.198495 5.660872 8.173272 8.769195 10.203394 10.466923 1.812804 0.000000 3.442502 8.174893 4.187028 6.465749 6.062226 7.787944 8.235027 5.558456 8.840493 9.628134 7.465707 10.133625 10.491782 4.187437 2.164316 1.105574 6.270002 8.763045 10.100572 10.980004 11.558032 2.562523 2.532885 0.000000 2.709450 6.769570 4.021180 5.686204 4.864390 6.863737 7.084605 4.628173 8.032001 8.419900 6.185792 9.211694 9.388684 3.580614 2.180773 1.103047 5.738520 8.142834 8.782476 10.130121 10.412468 3.107890 2.551129 1.789416 0.000000 2.810988 7.211935 2.903177 5.035734 5.030563 6.334512 6.910178 4.327867 7.293820 8.281198 6.353098 8.588949 9.030882 3.045967 2.184749 1.102764 4.781406 7.178405 8.850829 9.391992 10.096770 2.516758 3.113183 1.788185 1.797080 0.000000 1.2532191 0.2786372 0.2336352 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6036 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.89D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.028630546974 -758.315712172680 0.712918374294 -758.941628678931 -0.625916506251 -759.274867733638 -0.333239054708 -759.357648106424 -0.082780372786 -759.387500889272 -0.029852782848 -759.391392539800 -0.003891650528 -759.392101039456 -0.000708499656 -759.392201236218 -0.000100196761 -759.392214958209 -0.000013721992 -759.392319645968 -0.000104687759 -759.392319672665 -0.000000026698 -759.392319852446 -0.000000179781 -759.392319917159 -0.000000064713 -759.392319928859 -0.000000011700 -759.392319931045 -0.000000002186 -759.392319931131 -0.000000000086 -759.392319931143 -0.000000000012 -759.392319931170 -0.000000000027 -759.392319931 19 7.566109963243e+02 -3.833390538021e+03 1.287356289832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83699898e-01 2.61187980e+00 1.37849825e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008517469 -0.007596103 0.014287191 0.031042088 -0.070905885 -0.014170045 -0.033580831 0.022317737 -0.062737108 0.005726228 -0.020215959 -0.004823300 0.000384769 -0.011683362 -0.002860715 -0.015689072 0.012094978 0.001411791 -0.000804021 -0.006236167 -0.001580060 0.002342398 0.023366796 0.003027502 -0.005756800 -0.000124198 -0.000439322 0.002352616 -0.010502866 -0.002322718 -0.034939128 0.065053928 0.012430622 0.008955578 0.008853893 0.002964050 0.011089598 0.000005637 0.000925950 0.043767911 -0.016580068 0.045307333 -0.003206750 -0.009385761 0.008412122 -0.006020886 0.010914758 -0.003169425 -0.002476713 0.002954346 0.000365703 -0.003130238 0.005217583 0.000949830 -0.001763278 -0.000043619 -0.000136801 0.001015591 0.002036793 0.000567977 0.003868159 -0.000428912 0.000224024 -0.002221190 0.000912435 0.000787856 -0.007503887 0.002391781 -0.003848940 -0.004556762 -0.001481588 0.001472805 0.002556843 -0.000042461 0.004953997 0.000030307 -0.000893714 -0.002000317 0.070905885 0.017739833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.416047160871 -759.416062075148 -0.000014914277 -759.416061892381 0.000000182767 -759.416062107136 -0.000000214756 -759.416062124629 -0.000000017492 -759.416062127654 -0.000000003025 -759.416062128313 -0.000000000660 -759.416062128317 -0.000000000004 -759.416062128329 -0.000000000011 -759.416062128324 0.000000000004 -759.416062128 10 7.559179132293e+02 -3.816960012537e+03 1.279618530997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830290 -18.788631 -18.738485 -14.078152 -14.010152 -10.058831 -10.016702 -10.003231 -9.986673 -9.972966 -9.937994 -9.937062 -9.936370 -9.927468 -9.926535 -9.905972 -1.037749 -0.962033 -0.951726 -0.928690 -0.841153 -0.799668 -0.729253 -0.713460 -0.707602 -0.648526 -0.608372 -0.597465 -0.584674 -0.536985 -0.522517 -0.513608 -0.494489 -0.462819 -0.446019 -0.434601 -0.431728 -0.419240 -0.412649 -0.409828 -0.405277 -0.375249 -0.361013 -0.357994 -0.350231 -0.348996 -0.339984 -0.334419 -0.327418 -0.309962 -0.280420 -0.273982 -0.267425 -0.249181 -0.229763 -0.218110 -0.200817 -0.121270 -0.083696 -0.052058 -0.017199 0.030081 0.031072 0.050250 0.079652 0.086779 0.094037 0.109876 0.116102 0.119318 0.135189 0.142857 0.145381 0.150924 0.156384 0.171610 0.178799 0.183223 0.190097 0.196346 0.209033 0.213554 0.227013 0.229343 0.235554 0.248640 0.251719 0.258850 0.269092 0.273159 0.278422 0.288407 0.296171 0.304007 0.310931 0.323416 0.332350 0.337571 0.351069 0.353999 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1.641401 1.646446 1.649877 1.466196 1.641591 1.544022 1.598386 1.457652 1.727287 1.398389 1.541552 1.627955 1.373958 1.307208 1.357187 1.593423 1.815277 1.458295 1.461473 1.336265 1.382272 1.622165 1.875215 2.229456 1.561053 2.340633 1.299332 2.187248 1.773750 2.325091 2.059534 1.677428 1.636979 2.105061 2.046881 2.254781 1.565453 1.290201 1.299501 1.189350 2.100933 1.248642 1.355695 2.028277 1.193577 1.518778 1.735552 1.421534 1.460752 1.937249 1.370849 1.608079 1.586240 1.661439 2.007967 1.266994 1.443615 1.124415 1.255404 1.685855 1.529457 1.657862 1.736518 1.321061 1.657859 1.649194 1.375003 2.029843 1.782539 1.482955 1.841553 1.919031 2.322316 1.559279 1.661858 1.925725 2.112616 2.384317 2.049038 2.367282 1.648971 2.201355 2.522504 1.971337 2.346433 1.810033 2.090044 1.832397 1.880538 3.256533 1.865858 2.632426 1.922799 2.205559 3.406791 2.252174 2.316578 2.350399 2.510759 2.626759 2.626246 2.458585 2.428584 2.586968 2.622645 2.688462 2.652336 2.521843 2.791580 2.627814 2.698327 2.860256 2.901165 2.871320 2.783195 2.846501 2.911536 2.699309 2.855786 2.586041 2.917586 2.602129 2.627614 2.653851 2.621431 2.815220 2.895383 2.693377 3.056894 2.708070 2.884146 3.743815 3.018556 4.125787 5.081330 5.186459 5.337394 57.410562 57.417391 57.405758 57.408334 57.401269 57.399904 57.390477 57.381102 57.396827 57.395638 57.382519 80.073341 80.068840 105.848199 105.840641 105.843532 7.559179132293D+02 PT2855.300S 2018-04-24T00:22:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.225394 -0.163387 -0.169435 -0.449772 0.020145 0.426406 0.062802 0.025421 -0.415754 -0.326996 -0.022770 -0.191502 -0.250645 0.115227 -0.246030 -0.684298 0.319826 0.240130 0.275032 0.237145 0.240982 0.235822 0.229258 0.231591 0.226085 0.260112 0.00000 -10.05883 -10.01670 -10.00323 -9.98667 -9.97297 -9.93799 -9.93706 -9.93637 -9.92747 -9.92653 -9.90597 -1.03775 -0.96203 -0.95173 -0.92869 -0.84115 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0.93576 0.95817 0.97405 0.98301 1.02940 1.05129 1.05602 1.07149 1.08228 1.11290 1.11562 1.13089 1.13336 1.19530 1.24053 1.27433 1.28146 1.38921 1.45196 1.45505 1.67120 1.70436 1.74203 22.25705 22.36496 22.47555 22.49067 22.55164 22.55710 22.57836 22.59950 22.65136 22.65881 22.75266 31.46626 31.53864 41.49440 41.52636 41.56603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83029 -18.78863 -18.73848 -14.07815 -14.01015 -10.05883 -10.01670 -10.00323 -9.98667 -9.97297 -9.93799 -9.93706 -9.93637 -9.92747 -9.92653 -9.90597 -1.03775 -0.96203 -0.95173 -0.92869 -0.84115 -0.79967 -0.72925 -0.71346 -0.70760 -0.64853 -0.60837 -0.59746 -0.58467 -0.53698 -0.52252 -0.51361 -0.49449 -0.46282 -0.44602 -0.43460 -0.43173 -0.41924 -0.41265 -0.40983 -0.40528 -0.37525 -0.36101 -0.35799 -0.35023 -0.34900 -0.33998 -0.33442 -0.32742 -0.30996 -0.28042 -0.27398 -0.26742 -0.24918 -0.22976 -0.21811 -0.20082 -0.12127 -0.08370 -0.05206 -0.01720 0.03008 0.03107 0.05025 0.07965 0.08678 0.09404 0.10988 0.11610 0.11932 0.13519 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85922 0.95777 0.89358 0.99335 1.18641 1.23248 0.15633 0.34342 0.44571 1.13254 0.85914 0.97752 0.85998 1.31389 1.06240 0.98914 0.42820 0.23436 0.35165 1.13253 0.85916 0.97345 0.86607 1.29805 1.04810 1.02870 0.44170 0.23472 0.38535 1.15910 0.83111 0.82567 0.74812 0.98548 1.01561 1.12993 0.09972 0.20442 0.43425 1.15980 0.83019 0.89364 0.74944 1.04189 1.01360 0.85903 0.07989 0.04054 0.26358 1.17436 0.81390 0.76458 0.31055 0.82621 0.94763 0.80794 -0.08686 -0.14674 0.17840 1.17431 0.81390 0.75133 0.46951 0.92799 0.88817 0.80515 0.00260 -0.12045 0.21902 1.17439 0.81409 0.77691 0.33945 0.88289 0.87371 0.80071 0.04572 0.13731 0.19770 1.17433 0.81411 0.74770 0.53906 0.91630 0.91778 0.79726 0.07242 0.16435 0.24662 1.17440 0.81399 0.75660 0.56887 0.91169 0.95475 0.73891 0.05008 0.15023 0.20702 1.17451 0.81395 0.78824 0.29686 0.86763 0.87746 0.74927 0.19859 0.09566 0.18450 1.17444 0.81413 0.75991 0.52741 0.92507 0.92345 0.74674 0.03598 0.06051 0.22448 1.17440 0.81415 0.75412 0.54204 0.94648 0.89864 0.76321 0.14911 -0.02378 0.22871 1.17457 0.81390 0.80356 0.24778 0.88640 0.83184 0.74288 0.08569 0.05897 0.15739 1.17446 0.81416 0.75332 0.61385 0.65804 0.97060 0.94121 0.05336 0.16893 0.10787 1.17422 0.81441 0.72767 0.67737 0.92032 0.93215 0.86895 0.20522 0.21860 0.12600 0.47665 0.17114 0.51316 0.24538 0.50842 0.21173 0.51460 0.24932 0.51447 0.24727 0.51035 0.25458 0.51465 0.24748 0.50634 0.26940 0.50731 0.25119 0.50847 0.24533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.200670 -0.208830 -0.267837 -0.433418 0.068396 0.410025 0.068469 -0.042875 -0.389934 -0.326537 -0.046674 -0.192121 -0.247086 0.197028 -0.255795 -0.664904 0.352208 0.241452 0.279849 0.236082 0.238259 0.235072 0.237870 0.224267 0.241500 0.246203 0.00000 -1.92806965e-01 2.23136347e+00 -4.01611423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4901 5.6716 -1.0208 5.7835 -61.2721 -103.3062 -93.7534 6.9319 -2.7761 2.9594 24.8385 -17.1956 -7.6429 6.9319 -2.7761 2.9594 -34.2949 15.7386 -46.8617 23.6221 -8.0626 -7.0948 -9.4021 -11.6011 -30.4644 -7.2681 -3734.2952 -1047.7432 -243.5501 85.6911 86.3282 122.6855 100.4411 127.5255 80.8562 -951.0861 -856.9172 -212.2053 22.8100 17.9736 3.1037 0 -759.4160621 3.026E-9 9.461E-6 18.466824,-12.7845302,-5.6822937,5.1537032,-2.0639658,2.200268 C01 [X(C11H10N2O3)] -0.192807 2.2313635 -0.4016114 @ 0.000030762 0.000027614 -0.000000861 -0.000003879 0.000014498 0.000007365 -0.000003386 0.000013840 -0.000002459 0.000009054 0.000004690 -0.000005244 0.000004898 0.000010569 -0.000000339 -0.000005615 0.000002030 -0.000005401 0.000003168 -0.000000398 0.000004592 -0.000009003 -0.000001791 0.000014155 0.000007073 -0.000005111 -0.000002090 -0.000004462 0.000001795 0.000003394 -0.000005190 -0.000019926 0.000005827 -0.000001708 -0.000004533 0.000000062 0.000001224 -0.000000156 0.000000049 -0.000019433 -0.000048957 -0.000006502 -0.000012043 0.000000150 0.000003450 0.000007975 0.000000604 -0.000009568 0.000003652 -0.000003225 -0.000002076 0.000000038 -0.000003436 -0.000005457 -0.000000062 -0.000000563 0.000007154 0.000000485 -0.000003147 -0.000003741 -0.000000929 -0.000002417 0.000002920 -0.000000188 -0.000001369 -0.000002701 0.000003436 0.000000097 0.000003734 -0.000002889 0.000007607 -0.000002030 -0.000003518 0.000009394 0.000001600 0.000000538 0.000002142 -0.000005833 208.12929999999994 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000293295 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9521.inp" -scrdir="/scratch/" chk=000293295-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 000293295 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000038 0.059143 0.019123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.365279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.0074996338 180 424 180 57 57 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988332 0.000000 2.336092 5.925689 0.000000 3.610406 4.091124 2.677860 0.000000 2.777871 2.345780 3.620502 2.411628 0.000000 4.818612 3.697628 4.074549 1.399860 2.875835 0.000000 5.060899 2.420931 4.953236 2.415438 2.503919 1.428600 0.000000 2.409707 3.521955 2.421594 1.386576 1.320537 2.419415 2.760019 0.000000 6.064556 4.895711 4.915415 2.462784 4.294641 1.419122 2.477824 3.727434 0.000000 6.458121 2.902702 6.327905 3.709823 3.810143 2.449953 1.417459 4.177477 2.841626 0.000000 4.215462 1.262793 4.795050 2.828480 1.437821 2.538829 1.496647 2.373865 3.846042 2.533705 0.000000 7.251874 5.126616 6.286975 3.729331 5.144170 2.434370 2.836145 4.853273 1.405419 2.448582 4.332760 0.000000 7.425455 4.307058 6.895124 4.219807 4.955383 2.820739 2.451692 5.039101 2.457442 1.405860 3.824838 1.422245 0.000000 1.362218 4.835987 1.263860 2.398882 2.491683 3.725291 4.268120 1.516721 4.855161 5.684373 3.801426 6.121222 6.474024 0.000000 1.503989 6.464778 2.791482 4.839682 4.281456 6.147639 6.522656 3.803076 7.294448 7.930298 5.719097 8.558013 8.841827 2.440846 0.000000 2.489770 7.120479 3.362312 5.447673 4.999240 6.740042 7.150724 4.507158 7.828705 8.537264 6.388379 9.095061 9.413880 3.203976 1.529999 0.000000 3.803662 5.112907 2.210643 1.027249 3.291946 2.136714 3.370844 2.065090 2.722371 4.574501 3.851195 4.113909 4.871910 2.453560 4.788190 5.330681 0.000000 6.256614 5.852909 4.723795 2.718870 4.923790 2.186587 3.469559 4.099748 1.095903 3.937524 4.723970 2.179331 3.454068 4.947590 7.330260 7.814785 2.548350 0.000000 6.892096 2.563567 7.081242 4.568054 4.130113 3.429697 2.154622 4.783388 3.936068 1.094826 2.707530 3.454661 2.191624 6.297170 8.392139 9.007549 5.501334 5.031906 0.000000 8.207887 6.201570 7.049230 4.622459 6.211742 3.427909 3.931438 5.835204 2.165859 3.438503 5.428064 1.095310 2.184223 7.018952 9.459108 9.965290 4.840135 2.504517 4.361838 0.000000 8.476825 4.980506 7.989641 5.314460 5.934012 3.915364 3.444263 6.106324 3.444023 2.173790 4.705700 2.183694 1.094660 7.556518 9.908606 10.474366 5.953505 4.352664 2.536457 2.510596 0.000000 2.128928 7.031844 2.480375 4.857215 4.760816 6.222534 6.787779 4.045705 7.238939 8.200646 6.168177 8.562073 8.990665 2.574632 1.104055 2.194412 4.611871 7.136825 8.763018 9.392466 10.074056 0.000000 2.051648 6.647789 3.774878 5.597621 4.656539 6.833076 7.040137 4.435684 8.053399 8.416453 6.068890 9.260359 9.425881 3.250007 1.100472 2.198495 5.660872 8.173271 8.769194 10.203394 10.466923 1.812804 0.000000 3.442502 8.174893 4.187028 6.465749 6.062226 7.787944 8.235028 5.558457 8.840493 9.628134 7.465708 10.133624 10.491783 4.187437 2.164317 1.105574 6.270002 8.763045 10.100572 10.980004 11.558033 2.562522 2.532885 0.000000 2.709450 6.769570 4.021180 5.686205 4.864391 6.863737 7.084606 4.628174 8.032001 8.419901 6.185793 9.211694 9.388684 3.580614 2.180773 1.103047 5.738520 8.142834 8.782476 10.130121 10.412468 3.107889 2.551129 1.789416 0.000000 2.810988 7.211935 2.903177 5.035734 5.030564 6.334512 6.910178 4.327867 7.293821 8.281198 6.353098 8.588948 9.030882 3.045967 2.184749 1.102765 4.781406 7.178404 8.850828 9.391992 10.096771 2.516758 3.113183 1.788186 1.797081 0.000000 C11H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,15,13,12,10,9,7,6,8,11,14,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:26OO1O1NN2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4;s6;s4s5;s6;s7;s2s5s7;s9;s10s12;s1s3s8;s1;s15;s4;s9;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2532190 0.2786372 0.2336352 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= 6786 NPrTT= 35346 LenC2= 6036 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.89D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.057112863236 -759.054767183062 0.002345680173 -758.950693711925 0.104073471137 -757.171209046537 1.779484665388 -757.171155140247 0.000053906290 -756.195998458021 0.975156682226 -756.899944041133 -0.703945583112 -743.992011996802 12.907932044331 -759.051464793711 -15.059452796909 -759.177163940252 -0.125699146541 -759.376568787486 -0.199404847234 -759.395911503620 -0.019342716135 -759.413152113654 -0.017240610033 -759.415671508421 -0.002519394768 -759.416024660542 -0.000353152120 -759.416065695504 -0.000041034963 -759.416086002624 -0.000020307119 -759.416087857990 -0.000001855367 -759.416088362599 -0.000000504609 -759.416088438364 -0.000000075765 -759.416088457680 -0.000000019316 -759.416088458137 -0.000000000458 -759.416088458261 -0.000000000124 -759.416088458260 0.000000000001 -759.416088458263 -0.000000000002 -759.416088458 25 7.559176612504e+02 -3.816959299986e+03 1.279618050644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662854. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 5.81D+02 1.42D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.76D+02 2.47D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.66D+00 1.19D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.52D-03 3.04D-03. 64 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 4.04D-07 5.11D-05. 14 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.56D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 4.56D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.038 7.701 157.787 -5.110 0.254 67.089 356.635 11.520 433.100 -15.312 1.622 99.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1219.100S 2018-04-24T00:27:38.000+02:00 -18.83030 -18.78863 -18.73849 -14.07816 -14.01016 -10.05884 -10.01672 -10.00324 -9.98668 -9.97297 -9.93800 -9.93707 -9.93638 -9.92747 -9.92654 -9.90597 -1.03775 -0.96204 -0.95173 -0.92870 -0.84116 -0.79967 -0.72926 -0.71346 -0.70761 -0.64853 -0.60838 -0.59747 -0.58468 -0.53699 -0.52252 -0.51361 -0.49449 -0.46282 -0.44603 -0.43461 -0.43173 -0.41924 -0.41265 -0.40984 -0.40528 -0.37525 -0.36102 -0.35800 -0.35023 -0.34900 -0.33999 -0.33443 -0.32742 -0.30997 -0.28042 -0.27398 -0.26743 -0.24918 -0.22977 -0.21811 -0.20082 -0.12127 -0.08370 -0.05206 -0.01721 0.03007 0.03107 0.05024 0.07963 0.08676 0.09403 0.10987 0.11610 0.11931 0.13518 0.14285 0.14537 0.15092 0.15639 0.17157 0.17878 0.18321 0.19007 0.19633 0.20902 0.21353 0.22692 0.22932 0.23551 0.24853 0.25172 0.25882 0.26907 0.27315 0.27833 0.28838 0.29616 0.30402 0.31093 0.32342 0.33233 0.33756 0.35105 0.35400 0.35968 0.36771 0.37376 0.38250 0.39536 0.40007 0.41235 0.42002 0.42366 0.42777 0.44790 0.45653 0.46652 0.48460 0.49241 0.50383 0.52674 0.53525 0.54102 0.57907 0.59216 0.60312 0.63276 0.63926 0.66696 0.67077 0.68733 0.70767 0.71598 0.77046 0.78447 0.79605 0.80638 0.81387 0.83752 0.84439 0.86327 0.88064 0.89057 0.90586 0.91755 0.93570 0.95817 0.97402 0.98299 1.02939 1.05127 1.05597 1.07148 1.08227 1.11287 1.11563 1.13085 1.13336 1.19532 1.24049 1.27431 1.28143 1.38918 1.45196 1.45505 1.67119 1.70436 1.74200 22.25704 22.36495 22.47555 22.49067 22.55163 22.55709 22.57835 22.59950 22.65135 22.65881 22.75265 31.46625 31.53863 41.49440 41.52635 41.56603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.200623 -0.208801 -0.267763 -0.433266 0.068532 0.409882 0.068550 -0.043173 -0.390002 -0.326455 -0.046754 -0.192099 -0.247035 0.196899 -0.255811 -0.664876 0.352199 0.241495 0.279858 0.236078 0.238246 0.235089 0.237871 0.224259 0.241500 0.246201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.200623 -0.208801 -0.267763 -0.081067 0.068532 0.409882 0.068550 -0.043173 -0.148507 -0.046597 -0.046754 0.043979 -0.008789 0.196899 0.217148 0.047084 0.00000 2.12787253e-01 -2.26382701e+00 8.27210943e-02 2.17037691e+02 7.70050025e+00 1.57787474e+02 -5.10966509e+00 2.53521196e-01 6.70885782e+01 -5.7609 -0.0004 -0.0002 0.0002 3.7731 7.9851 36.3785 44.0619 82.6638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3301 43.9888 82.6453 89.2213 113.7286 142.3560 180.0637 216.8068 248.3365 266.7416 295.1279 309.3684 385.3642 421.8425 433.7951 489.0733 516.4405 519.7625 566.3619 580.3869 617.6747 686.9861 713.5644 744.2924 749.9817 760.2321 782.5337 793.5031 801.1941 818.0750 870.3190 882.9530 941.2818 973.2511 991.7182 1004.7956 1016.1706 1034.3019 1095.6586 1106.7928 1151.7742 1162.7474 1170.2688 1206.0859 1251.7521 1265.4786 1276.4489 1301.5410 1357.7407 1394.3439 1398.5110 1417.0631 1456.6980 1464.6464 1468.1058 1484.0134 1489.3058 1544.7784 1580.0050 1593.6793 1600.0585 1623.5046 2997.1317 3035.8658 3092.7540 3102.1053 3129.4009 3132.4117 3146.0428 3158.9707 3173.4262 3473.4858 4.2329 3.4643 6.1246 5.0862 3.2689 6.9711 6.3725 1.3104 5.5525 4.6750 3.3417 4.3137 7.1203 3.9929 3.6809 8.2345 6.6252 5.3058 5.6966 6.5199 7.5696 3.9360 5.4790 1.2081 3.9164 5.4261 1.9494 3.8742 2.5708 1.4201 4.5739 1.5268 6.9570 1.3688 3.3266 1.3386 3.8444 2.2628 2.1626 2.1818 2.1276 2.0603 1.1170 2.8155 2.1204 1.8472 1.1328 2.5700 1.4057 1.2314 9.3098 2.4091 1.1193 1.0445 2.8817 1.0550 3.1570 6.1786 8.2819 9.2216 6.7717 7.0879 1.0361 1.0607 1.0978 1.1019 1.1068 1.0873 1.0898 1.0944 1.1003 1.0778 0.0033 0.0039 0.0246 0.0239 0.0249 0.0832 0.1217 0.0363 0.2018 0.1960 0.1715 0.2433 0.6230 0.4186 0.4081 1.1605 1.0411 0.8445 1.0766 1.2940 1.7015 1.0945 1.6437 0.3943 1.2979 1.8477 0.7033 1.4372 0.9723 0.5599 2.0412 0.7013 3.6317 0.7639 1.9277 0.7963 2.3389 1.4262 1.5296 1.5747 1.6629 1.6412 0.9013 2.4130 1.9575 1.7429 1.0875 2.5651 1.5268 1.4106 10.7281 2.8502 1.3993 1.3201 3.6594 1.3689 4.1257 8.6870 12.1814 13.7993 10.2145 11.0071 5.4838 5.7595 6.1866 6.2473 6.3861 6.2859 6.3549 6.4345 6.5283 7.6615 3.2740 0.7622 0.6850 0.5623 4.2142 1.3189 0.9479 4.0525 0.2291 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