Gaussian 09 GINC-KIMIK2022 CBGUSER 000018986 EM64L-G09RevD.01 24-Apr-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 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2594.inp" -scrdir="/scratch/" chk=000018986.chk nprocshared=4 mem=7GB #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 000018986 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 13 15 15 15 12 15 14 26 14 7 8 17 6 7 10 8 9 11 16 14 18 19 12 20 13 21 13 22 23 24 25 1.363 1.4259 1.3591 0.981 1.2233 1.3767 1.3691 1.0106 1.423 1.3966 1.4091 1.3758 1.477 1.3994 1.0812 1.5219 1.096 1.0969 1.3997 1.083 1.3978 1.0848 1.3935 1.0876 1.095 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 7 7 8 6 6 7 5 5 8 4 4 5 4 4 6 6 6 6 14 14 18 5 5 12 7 7 13 1 1 10 11 11 12 2 2 3 1 1 1 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 26 8 17 17 7 10 10 8 9 9 5 11 11 6 16 16 14 18 19 18 19 19 12 20 20 13 21 21 10 13 13 12 22 22 3 9 9 23 24 25 24 25 25 117.0036 111.8562 110.181 124.859 124.96 107.0654 134.168 118.7666 107.7195 126.521 125.7596 107.1063 130.2364 122.6573 107.9278 120.4493 131.6228 113.9905 110.2772 109.511 107.7485 107.4639 107.6218 119.1998 116.955 123.845 117.5567 121.4594 120.9839 119.5229 119.6928 120.7843 121.0352 119.0508 119.914 122.9815 112.3673 124.6511 107.1356 111.6142 111.6153 106.8756 106.8723 112.352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 15 15 12 12 12 26 26 8 8 17 17 7 7 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 5 8 8 8 4 4 5 5 6 6 18 18 19 19 5 5 20 20 7 7 21 21 1 1 10 10 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 14 14 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 10 13 23 24 25 3 9 5 11 5 11 6 16 6 16 8 9 8 9 4 11 4 11 12 20 12 20 4 16 4 16 14 18 19 14 18 19 13 21 13 21 2 3 2 3 2 3 1 13 1 13 12 22 12 22 11 22 11 22 0.0195 179.9966 179.9735 63.2994 -63.3556 0.0174 179.9487 0.0012 179.994 179.9969 -0.0103 0.016 179.9467 -179.9797 -0.049 0.0272 -179.9264 -179.9904 0.056 -0.0173 179.9892 179.9971 0.0036 -179.9807 -0.101 0.0001 179.8798 -0.0265 -179.9465 179.9276 0.0075 89.9451 -31.3957 -149.6449 -90.0004 148.6587 30.4095 -179.9935 0.003 -0.0017 179.9947 176.9717 -3.0983 -60.2949 119.635 55.4216 -124.6484 179.971 -0.0058 0.1001 -179.8767 -0.0041 -179.9935 179.9995 0.0101 -179.9689 0.0204 0.0079 179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 6328 NPrTT= 32733 LenC2= 5818 LenP2D= 19880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 105 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00343 0.01107 0.01239 0.01656 0.01852 0.02010 0.02055 0.02064 0.02089 0.02114 0.02139 0.02145 0.02176 0.02197 0.02291 0.03351 0.03806 0.04395 0.05828 0.05973 0.09599 0.09799 0.10676 0.13480 0.13713 0.14276 0.15818 0.15949 0.15989 0.16009 0.16025 0.16330 0.16555 0.19084 0.20157 0.20796 0.22222 0.22509 0.23802 0.24035 0.24609 0.25257 0.26508 0.29106 0.31144 0.33645 0.33861 0.34175 0.34204 0.34328 0.34907 0.35119 0.35425 0.35911 0.36135 0.37785 0.39372 0.39793 0.41490 0.43218 0.43875 0.45329 0.45575 0.45900 0.46027 0.47338 0.49951 0.50336 0.51256 0.51692 0.74208 RFO step: Lambda=-2.50089227D-07. 1 2 3 0.00150276 0.00000215 0.00000000 0.00000115 0.00000020 0.00000020 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 D59 2.66550 2.76242 2.66102 1.88245 2.35950 2.65121 2.64297 1.92212 2.74442 2.71426 2.68896 2.63996 2.85963 2.67154 2.05688 2.88088 2.08661 2.08402 2.66278 2.06568 2.65241 2.07006 2.70241 2.06739 2.07908 2.09423 2.09414 2.04222 1.90143 1.90514 2.18933 2.18867 1.86998 2.32185 2.09136 1.86648 2.21747 2.19924 1.87288 2.28287 2.12743 1.91026 2.11882 2.25409 1.94737 1.93071 1.92170 1.89687 1.86918 1.89626 2.05801 2.09311 2.13184 2.05548 2.12682 2.10089 2.17088 1.98854 2.12376 2.11030 2.11528 2.05760 2.12549 1.94272 2.21485 1.83806 1.94395 1.94455 1.91492 1.91528 1.90608 0.00473 -3.14151 -3.14001 1.06849 -1.06457 -0.04040 3.08552 -0.00358 3.13555 -3.13580 0.00333 -0.00112 3.13580 3.13111 -0.01515 -0.00737 3.13432 3.13583 -0.00566 0.00672 -3.13268 -3.13623 0.00756 3.13038 -0.03344 -0.00945 3.10992 0.00529 -3.13117 -3.13640 0.01032 1.33713 -0.77684 -2.87303 -1.80434 2.36487 0.26869 -3.13963 0.00163 -0.00081 3.14046 -1.62036 1.50458 0.51319 -2.64506 2.55876 -0.59949 -3.14150 0.00508 0.02284 -3.11376 -0.00374 -3.14144 3.13818 0.00048 -3.13548 0.00235 0.00161 3.13944 0.00001 -0.00002 -0.00002 0.00001 0.00007 0.00000 0.00002 0.00001 0.00013 0.00001 0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00011 0.00012 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00007 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 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 -0.00006 -0.00019 -0.00039 -0.00004 0.00017 0.00001 0.00004 0.00002 0.00025 0.00006 0.00000 -0.00006 0.00024 0.00000 -0.00006 0.00023 -0.00011 0.00004 0.00000 -0.00008 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00004 0.00032 0.00005 0.00002 -0.00007 0.00001 -0.00006 0.00006 -0.00006 -0.00043 0.00049 -0.00005 0.00011 -0.00006 0.00005 -0.00018 0.00014 -0.00032 0.00019 -0.00018 0.00067 -0.00041 0.00005 -0.00001 -0.00005 0.00006 -0.00003 0.00009 -0.00007 -0.00003 0.00010 -0.00006 0.00011 -0.00020 0.00010 0.00022 0.00033 -0.00056 0.00007 0.00010 0.00003 -0.00009 -0.00011 -0.00001 0.00107 0.00093 -0.00058 -0.00057 -0.00065 -0.00150 -0.00146 -0.00033 -0.00024 -0.00014 -0.00005 0.00022 0.00047 0.00003 0.00028 -0.00019 -0.00054 0.00053 0.00017 0.00031 0.00024 -0.00029 -0.00037 -0.00056 -0.00023 0.00023 0.00056 -0.00002 -0.00030 0.00034 0.00005 -0.00014 -0.00091 -0.00098 -0.00056 -0.00133 -0.00140 0.00014 0.00012 0.00024 0.00022 0.00187 0.00192 0.00235 0.00241 0.00254 0.00259 -0.00014 0.00001 -0.00048 -0.00033 0.00000 0.00006 0.00003 0.00009 0.00000 -0.00006 -0.00013 -0.00019 0.00015 0.00012 0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00018 -0.00005 0.00001 -0.00008 -0.00004 0.00004 0.00003 -0.00004 -0.00005 0.00007 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00013 -0.00010 0.00005 0.00005 -0.00009 -0.00004 0.00004 0.00001 0.00001 -0.00027 0.00026 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 -0.00013 -0.00012 0.00021 0.00004 -0.00010 0.00010 -0.00007 0.00004 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00011 0.00009 -0.00004 0.00008 -0.00003 -0.00002 0.00014 -0.00013 -0.00008 -0.00010 0.00000 0.00009 0.00003 0.00006 0.00113 0.00090 -0.00106 -0.00107 -0.00107 0.00040 -0.00019 0.00030 -0.00014 0.00008 -0.00036 -0.00016 -0.00002 0.00007 0.00020 0.00024 0.00039 0.00021 0.00036 -0.00033 0.00006 -0.00031 0.00008 0.00004 -0.00028 0.00001 -0.00031 -0.00005 -0.00021 -0.00020 -0.00036 0.00052 0.00064 0.00045 0.00070 0.00082 0.00063 0.00036 0.00045 -0.00013 -0.00005 -0.00040 -0.00103 -0.00061 -0.00124 -0.00052 -0.00115 -0.00030 -0.00005 0.00003 0.00028 0.00009 0.00013 0.00001 0.00005 0.00023 0.00019 0.00000 -0.00004 0.00009 -0.00008 -0.00033 -0.00001 0.00017 -0.00001 0.00003 0.00002 0.00042 0.00001 0.00001 -0.00015 0.00020 0.00004 -0.00003 0.00019 -0.00015 0.00011 -0.00001 -0.00006 -0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00000 0.00002 -0.00009 0.00021 0.00009 0.00007 -0.00016 -0.00003 -0.00003 0.00006 -0.00006 -0.00070 0.00076 -0.00004 0.00006 -0.00002 0.00004 -0.00022 0.00019 -0.00045 0.00007 0.00004 0.00071 -0.00051 0.00015 -0.00007 -0.00001 0.00008 -0.00006 0.00011 -0.00006 -0.00002 -0.00001 0.00003 0.00006 -0.00013 0.00006 0.00020 0.00048 -0.00069 -0.00001 0.00000 0.00003 0.00000 -0.00008 0.00005 0.00219 0.00182 -0.00164 -0.00164 -0.00172 -0.00110 -0.00165 -0.00003 -0.00038 -0.00006 -0.00041 0.00006 0.00046 0.00009 0.00049 0.00005 -0.00015 0.00074 0.00054 -0.00001 0.00030 -0.00060 -0.00028 -0.00052 -0.00051 0.00024 0.00025 -0.00007 -0.00050 0.00013 -0.00030 0.00038 -0.00026 -0.00052 0.00014 -0.00050 -0.00076 0.00051 0.00057 0.00011 0.00017 0.00147 0.00089 0.00174 0.00117 0.00202 0.00144 -0.00044 -0.00004 -0.00045 -0.00005 0.00009 0.00019 0.00004 0.00014 0.00023 0.00013 -0.00013 -0.00023 2.66560 2.76234 2.66070 1.88245 2.35967 2.65120 2.64300 1.92213 2.74484 2.71427 2.68897 2.63981 2.85982 2.67157 2.05685 2.88107 2.08646 2.08412 2.66278 2.06562 2.65239 2.07006 2.70235 2.06741 2.07910 2.09423 2.09416 2.04212 1.90165 1.90524 2.18940 2.18851 1.86995 2.32182 2.09142 1.86642 2.21677 2.19999 1.87284 2.28293 2.12741 1.91029 2.11860 2.25429 1.94692 1.93078 1.92173 1.89758 1.86866 1.89641 2.05794 2.09310 2.13192 2.05542 2.12693 2.10084 2.17086 1.98853 2.12378 2.11037 2.11515 2.05766 2.12570 1.94320 2.21416 1.83805 1.94395 1.94459 1.91492 1.91521 1.90613 0.00692 -3.13969 3.14153 1.06685 -1.06629 -0.04150 3.08388 -0.00360 3.13517 -3.13586 0.00292 -0.00106 3.13626 3.13120 -0.01466 -0.00732 3.13417 3.13657 -0.00513 0.00670 -3.13238 -3.13683 0.00728 3.12986 -0.03395 -0.00921 3.11017 0.00522 -3.13167 -3.13627 0.01002 1.33751 -0.77710 -2.87355 -1.80420 2.36437 0.26793 -3.13912 0.00220 -0.00070 3.14063 -1.61889 1.50547 0.51493 -2.64389 2.56077 -0.59805 3.14125 0.00504 0.02239 -3.11381 -0.00365 -3.14124 3.13821 0.00062 -3.13525 0.00248 0.00148 3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000027 0.007751 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.446544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 13 15 15 15 12 15 14 26 14 7 8 17 6 7 10 8 9 11 16 14 18 19 12 20 13 21 13 22 23 24 25 1.4105 1.4618 1.4082 0.9962 1.2486 1.403 1.3986 1.0171 1.4523 1.4363 1.4229 1.397 1.5132 1.4137 1.0885 1.5245 1.1042 1.1028 1.4091 1.0931 1.4036 1.0954 1.4301 1.094 1.1002 1.1082 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 14 7 7 8 6 6 7 5 5 8 4 4 5 4 4 6 6 6 6 14 14 18 5 5 12 7 7 13 1 1 10 11 11 12 2 2 3 1 1 1 23 23 24 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 26 8 17 17 7 10 10 8 9 9 5 11 11 6 16 16 14 18 19 18 19 19 12 20 20 13 21 21 10 13 13 12 22 22 3 9 9 23 24 25 24 25 25 117.0104 108.944 109.1567 125.4392 125.4017 107.1421 133.032 119.8259 106.9414 127.0516 126.007 107.3082 130.7991 121.8926 109.4498 121.3994 129.1501 111.5761 110.6213 110.1051 108.6829 107.0958 108.6476 117.9155 119.9262 122.1455 117.7703 121.8575 120.3722 124.3824 113.9349 121.6822 120.9114 121.1964 117.8918 121.7818 111.3096 126.9016 105.313 111.38 111.4148 109.7166 109.7376 109.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 26 26 8 8 17 17 7 7 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 5 8 8 8 4 4 5 5 6 6 18 18 19 19 5 5 20 20 7 7 21 21 1 1 10 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 15 15 15 14 14 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 10 13 23 24 25 3 9 5 11 5 11 6 16 6 16 8 9 8 9 4 11 4 11 12 20 12 20 4 16 4 16 14 18 19 14 18 19 13 21 13 21 2 3 2 3 2 3 1 13 1 13 12 22 12 22 11 22 11 0.271 -179.9951 180.0905 61.2199 -60.9954 -2.3149 176.7875 -0.2049 179.6539 -179.6682 0.1906 -0.0643 179.6684 179.3993 -0.8681 -0.4224 179.5835 179.6696 -0.3245 0.3847 -179.4893 -179.6928 0.4332 179.3575 -1.9161 -0.5412 178.1852 0.303 -179.4027 -179.7027 0.5915 76.6117 -44.5097 -164.6123 -103.3813 135.4972 15.3947 -179.8875 0.0937 -0.0464 179.9348 -92.8396 86.2062 29.4035 -151.5507 146.606 -34.3481 180.0052 0.2911 1.3089 -178.4053 -0.2142 -179.9911 179.8043 0.0274 -179.6495 0.1345 0.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.040983 0.000000 6.061721 2.270208 0.000000 5.482585 5.756522 4.383237 0.000000 3.667092 4.666624 3.525816 2.230930 0.000000 4.983306 3.708850 2.839446 2.219643 1.423003 0.000000 4.126976 5.824361 4.409045 1.376692 1.396649 2.267607 0.000000 5.909496 4.588239 3.524931 1.369118 2.260386 1.375763 2.251725 0.000000 5.607977 2.395314 2.435065 3.651510 2.590014 1.477022 3.703439 2.539547 0.000000 2.386788 5.016621 4.048727 3.557583 1.409081 2.608572 2.414602 3.655185 3.288528 0.000000 3.667769 7.040186 5.519881 2.518465 2.453253 3.611941 1.399443 3.621780 4.988206 2.830491 0.000000 1.362957 6.369656 5.217316 4.121553 2.422571 3.812642 2.764039 4.612682 4.667046 1.399650 2.429828 0.000000 2.383491 7.249825 5.842153 3.723067 2.800467 4.194152 2.392111 4.597339 5.355980 2.428427 1.397796 1.393481 0.000000 6.118821 1.359130 1.223297 4.481156 3.449211 2.515058 4.531062 3.404143 1.521860 3.964872 5.749767 5.295093 6.045924 0.000000 1.425923 6.513555 5.907144 6.208219 4.109605 5.194862 4.945199 6.343538 5.440307 2.700612 4.807591 2.378184 3.667255 5.823454 0.000000 6.985959 4.735574 3.872287 2.131636 3.326804 2.244504 3.266337 1.081212 2.982730 4.705872 4.588161 5.693689 5.643835 3.707157 7.376451 0.000000 6.222176 6.624047 5.185800 1.010562 3.205777 3.192534 2.122936 2.116911 4.580017 4.474688 2.868229 4.863725 4.222497 5.358916 7.065444 2.498267 0.000000 5.154831 2.645961 3.106679 4.299293 2.769065 2.122496 4.061253 3.368098 1.096043 3.026402 5.195374 4.407856 5.309527 2.129396 4.786849 3.932571 5.273740 0.000000 6.581229 2.605832 3.128852 3.990152 3.413855 2.113500 4.335703 2.707910 1.096861 4.251312 5.684052 5.603465 6.195294 2.126283 6.422758 2.779509 4.802601 1.769834 0.000000 2.689756 4.431658 3.859531 4.361535 2.131170 2.892025 3.377915 4.160766 3.053660 1.083003 3.912445 2.195538 3.431123 3.598695 2.396425 5.128549 5.334035 2.511986 4.051463 0.000000 4.547157 7.947094 6.333008 2.857641 3.436514 4.436378 2.172553 4.155237 5.875053 3.915335 1.084844 3.415499 2.166099 6.629303 5.781658 4.987182 2.819303 6.170096 6.481112 4.997192 0.000000 2.622137 8.290355 6.839716 4.642945 3.888077 5.278973 3.380030 5.621495 6.437898 3.411157 2.147829 2.153212 1.087614 7.095771 4.039131 6.646189 5.001537 6.354463 7.279391 4.335149 2.484485 0.000000 2.037766 7.433843 6.884575 7.250735 5.189561 6.289834 5.955844 7.431930 6.497850 3.781359 5.675465 3.273504 4.420842 6.823280 1.095044 8.468977 8.078540 5.799091 7.472772 3.473342 6.582501 4.568398 0.000000 2.093773 6.249523 5.971452 6.176592 4.039098 4.981386 4.997539 6.182215 5.086850 2.709480 5.032507 2.719272 4.031257 5.663511 1.095406 7.175699 7.070748 4.285381 5.970064 2.216731 6.039017 4.519710 1.759393 0.000000 2.093743 5.841470 5.176300 6.176806 4.039444 4.981595 4.997760 6.182488 5.086536 2.709987 5.032691 2.719659 4.031500 5.197018 1.095351 7.175744 7.070905 4.506405 6.127051 2.215793 6.039158 4.519853 1.759312 1.819975 0.000000 7.538240 0.980968 2.393047 6.393683 5.341339 4.455438 6.457873 5.270550 3.267750 5.633525 7.629133 6.927751 7.810214 1.949929 6.972581 5.382406 7.228362 3.550329 3.519746 5.039862 8.519902 8.821712 7.839768 6.817382 6.185999 0.000000 0.8451849 0.4295465 0.3069147 -9.94694 -9.93889 -9.92371 -9.92117 -9.91355 -9.90009 -9.89061 -9.89033 -9.89033 -9.88649 -1.03357 -0.97994 -0.94564 -0.90920 -0.76782 -0.73973 -0.68774 -0.67950 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1.14334 1.15547 1.18368 1.21256 1.24982 1.29532 1.32879 1.39546 1.45397 1.46635 1.57440 1.69117 1.83820 22.29558 22.43012 22.52080 22.53294 22.58112 22.60460 22.64868 22.68376 22.73272 22.77235 22.84474 31.50621 41.45348 41.53545 41.58567 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 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 -18.81084 -18.77915 -18.75786 -14.03529 -10.03164 -9.94694 -9.93889 -9.92371 -9.92117 -9.91355 -9.90009 -9.89061 -9.89033 -9.89033 -9.88649 -1.03357 -0.97994 -0.94564 -0.90920 -0.76782 -0.73973 -0.68774 -0.67950 -0.64997 -0.63414 -0.58382 -0.55938 -0.53527 -0.50918 -0.49011 -0.46624 -0.44404 -0.44095 -0.42747 -0.41619 -0.41016 -0.40831 -0.39207 -0.37714 -0.37527 -0.36084 -0.35547 -0.34276 -0.33224 -0.32774 -0.31882 -0.30420 -0.27814 -0.26647 -0.25450 -0.24031 -0.22708 -0.18103 -0.16846 -0.03888 -0.03609 0.01320 0.02779 0.04328 0.05469 0.06326 0.09102 0.09907 0.11678 0.12470 0.13533 0.14181 0.16126 0.16608 0.17035 0.17699 0.18259 0.18397 0.18902 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-0.76119 0.11507 0.42638 0.28549 0.04238 0.13619 -0.03760 -0.02542 0.02825 0.07616 0.11437 0.26485 -0.02689 0.20145 -0.11978 -0.14246 -0.37939 -0.13513 0.15720 0.24573 -0.09542 0.08520 -0.05015 -0.01714 0.01665 -0.18740 0.31053 -0.03024 -0.09700 0.11350 0.10535 -0.15072 0.10677 -0.29588 -0.30415 -0.24250 -0.03492 0.29014 0.21970 0.06043 0.00090 -0.00795 0.05554 0.09357 -0.12415 0.00975 0.00562 0.02598 -0.12521 0.22153 0.00397 -0.03861 -0.58805 0.04692 -0.09612 -0.33520 0.42190 -0.88355 -0.93465 1.18012 1.12849 0.18482 0.60661 -0.05423 0.00596 -0.20813 -0.00932 -0.14369 -0.04348 0.06721 0.01436 0.16028 0.17034 -0.11338 -0.04796 0.07666 -0.02801 0.01344 -0.11216 -0.23207 -0.41235 -0.00388 0.07252 -0.21299 -0.30965 0.01280 -0.03165 0.03474 -0.02201 0.00737 0.00676 0.00796 -0.05469 -0.02373 -0.00620 -0.00299 0.00546 0.00020 -0.00518 0.00418 -0.00008 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13220 0.85948 0.93797 0.88064 1.19720 0.97561 1.30395 0.37009 0.12187 0.45917 1.13228 0.85945 0.95090 0.86723 1.12572 1.15910 1.19436 0.33793 0.37812 0.39193 1.13249 0.85919 0.97649 0.83550 1.17090 1.13379 1.09129 0.40371 0.39355 0.20799 1.15907 0.83116 0.82893 0.69615 0.99652 1.00698 1.14856 0.11317 0.15971 0.43221 1.17423 0.81372 0.75149 0.45007 0.91812 0.92474 0.82004 -0.07403 -0.11930 0.18549 1.17418 0.81400 0.74304 0.32688 0.89810 0.89791 0.86594 -0.17896 -0.11957 0.17983 1.17422 0.81389 0.75919 0.27458 0.91169 0.86852 0.86116 -0.07866 0.01076 0.18420 1.17429 0.81412 0.75357 0.50262 0.86427 0.92918 0.83455 0.18381 0.12728 0.24112 1.17414 0.81413 0.72257 0.70200 0.91741 0.92306 0.89308 0.17534 0.19382 0.15887 1.17421 0.81397 0.73876 0.56080 0.90671 0.93476 0.83050 0.18153 0.16357 0.30036 1.17430 0.81414 0.74613 0.51789 0.90806 0.93549 0.80213 0.03590 0.14709 0.24845 1.17436 0.81397 0.77494 0.25764 0.89381 0.83971 0.84320 0.01093 -0.11884 0.17527 1.17429 0.81412 0.74670 0.53388 0.93909 0.90174 0.81165 0.15709 0.02773 0.24476 1.17462 0.81397 0.81048 0.21009 0.77781 0.76327 0.91108 0.12496 0.14125 0.10686 1.17428 0.81430 0.74842 0.67722 0.93639 0.77305 0.95801 0.19926 0.10669 0.17605 0.51840 0.21274 0.49869 0.19801 0.51109 0.23095 0.51034 0.23294 0.52125 0.23008 0.51979 0.24832 0.51504 0.23653 0.51704 0.23499 0.51715 0.26327 0.51672 0.25900 0.47797 0.14362 -1.8094 -0.8112 1.3530 2.4005 -83.7748 -62.2539 -93.7671 -1.8394 -1.2281 1.5612 -3.8428 17.6780 -13.8352 -1.8394 -1.2281 1.5612 -62.7932 -32.3524 3.3705 -1.9071 0.5705 -14.8806 4.1184 0.0722 -11.1602 20.2794 -2614.7686 -1127.7178 -267.9731 -166.0149 85.9507 16.5830 1.6248 -4.6101 -3.1478 -577.6774 -535.6538 -292.1821 -52.0269 37.6013 -2.4185 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.284795 0.000000 7.007823 2.322483 0.000000 5.587311 5.326902 5.024346 0.000000 3.756413 3.580737 4.244536 2.286999 0.000000 5.109446 3.256736 3.286944 2.282303 1.452285 0.000000 4.201539 4.907924 5.203011 1.402962 1.436325 2.324178 0.000000 6.021495 4.497979 3.929669 1.398601 2.289793 1.397007 2.283020 0.000000 5.780484 2.422244 2.483734 3.747230 2.654692 1.513248 3.798315 2.593674 0.000000 2.493969 3.424016 4.800113 3.631228 1.422934 2.637094 2.474024 3.695783 3.339301 0.000000 3.692411 5.866655 6.415627 2.561020 2.491430 3.676517 1.413716 3.671284 5.089634 2.891166 0.000000 1.410523 4.669420 6.069646 4.177648 2.426448 3.842939 2.797028 4.647412 4.725741 1.409085 2.465239 0.000000 2.381454 5.750467 6.771568 3.770273 2.826631 4.249076 2.411999 4.642580 5.447315 2.479362 1.403595 1.430055 0.000000 6.011622 1.408153 1.248592 4.580980 3.359815 2.512112 4.531109 3.522830 1.524498 3.765725 5.719834 5.107531 5.941420 0.000000 1.461808 4.796323 6.841189 6.419340 4.294491 5.426599 5.116215 6.566684 5.718427 2.873528 4.910444 2.449349 3.722360 5.787703 0.000000 7.103332 5.060425 4.029048 2.174181 3.357787 2.248643 3.311762 1.088452 2.998024 4.743739 4.657589 5.734291 5.703628 3.876221 7.602785 0.000000 6.327355 6.299425 5.811828 1.017141 3.270563 3.259454 2.158181 2.153804 4.677728 4.560895 2.926457 4.936509 4.284590 5.492009 7.273552 2.556911 0.000000 5.474131 2.477098 3.291427 4.380393 2.900993 2.164742 4.189552 3.380535 1.104188 3.204881 5.346561 4.584894 5.488078 2.149830 5.231786 3.877596 5.344110 0.000000 6.832427 3.273042 2.668675 4.071817 3.519792 2.157178 4.450889 2.730677 1.102814 4.371387 5.819652 5.731628 6.340343 2.128089 6.791752 2.722143 4.875368 1.792804 0.000000 2.797529 2.717036 4.510204 4.470918 2.184396 2.961711 3.465051 4.243537 3.140359 1.093112 3.984005 2.195335 3.479463 3.375128 2.583527 5.202486 5.451519 2.772551 4.220105 0.000000 4.555064 6.886241 7.244017 2.911579 3.491238 4.520422 2.198482 4.226097 5.994847 3.986545 1.095431 3.459058 2.173674 6.646356 5.867146 5.085545 2.892135 6.321280 6.628116 5.079371 0.000000 2.534662 6.701008 7.798712 4.715015 3.919584 5.342623 3.419515 5.686988 6.529706 3.447351 2.181215 2.169259 1.094014 6.980793 3.993944 6.730892 5.096552 6.529420 7.431654 4.356550 2.524149 0.000000 2.048608 5.755131 7.852093 7.431441 5.361916 6.523472 6.092781 7.644002 6.803366 3.948374 5.727514 3.331438 4.429686 6.822023 1.100201 8.688547 8.248335 6.283111 7.874534 3.676480 6.603335 4.458383 0.000000 2.132179 4.660067 6.760821 6.398937 4.220155 5.208119 5.177026 6.409966 5.350297 2.858488 5.148920 2.770831 4.094391 5.607592 1.108220 7.405850 7.292831 4.687804 6.366831 2.384704 6.146534 4.495902 1.805901 0.000000 2.132571 4.039820 6.116243 6.392492 4.215512 5.205990 5.171576 6.404898 5.353196 2.852323 5.145330 2.769731 4.093971 5.149408 1.108171 7.399124 7.287230 4.964546 6.446859 2.357179 6.142768 4.497274 1.806094 1.806760 0.000000 5.754421 0.996152 2.392477 5.991685 4.340104 4.061036 5.581090 5.200468 3.286462 4.130858 6.471809 5.249689 6.314822 1.971293 5.206235 5.710663 6.925151 3.449765 4.034930 3.445408 7.462358 7.209808 6.076328 5.217849 4.300190 0.000000 0.7851772 0.4629113 0.3093844 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= 170 170 170 170 170 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 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 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 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 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 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 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= 6328 NPrTT= 32733 LenC2= 5828 LenP2D= 19866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.47D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.007809844794 -704.991103588601 0.016706256193 -705.196561727451 -0.205458138850 -705.014208700445 0.182353027005 -705.268071478023 -0.253862777577 -705.293059467964 -0.024987989941 -705.295074679575 -0.002015211611 -705.295207559998 -0.000132880424 -705.295221763825 -0.000014203827 -705.295224750840 -0.000002987015 -705.295188446858 0.000036303982 -705.295188549248 -0.000000102390 -705.295188721800 -0.000000172552 -705.295188841185 -0.000000119385 -705.295188860073 -0.000000018888 -705.295188861765 -0.000000001692 -705.295188861860 -0.000000000094 -705.295188861862 -0.000000000003 -705.295188862 18 7.030705309566e+02 -3.554811917657e+03 1.193320883291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.11882654e-01 -3.19166393e-01 5.32294089e-01 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036471826 0.008110324 -0.006687341 -0.017081618 0.015178994 0.023288691 0.004707607 -0.004772866 -0.041688705 0.007489702 -0.031065994 -0.007069966 0.004774130 0.018614830 0.000801924 -0.013394642 0.012809158 0.005628472 0.016049449 -0.016860557 -0.006289340 -0.010998308 -0.006140234 0.002113344 -0.008233837 0.003753821 0.003539688 -0.015901707 -0.004108675 0.003453541 0.002171296 0.000475621 -0.000251313 -0.032877409 0.007681062 0.008553916 0.017889526 -0.020190566 -0.007089924 0.016775156 -0.012857926 0.019179904 0.007824424 0.017869436 0.000905733 -0.005654540 0.000066500 0.001061407 0.001094327 -0.005918794 -0.001216867 -0.000870961 0.005704812 0.005846496 -0.005397773 0.002193066 0.005543116 0.001115424 0.007728882 0.000514029 0.004146307 -0.005547475 -0.001851435 0.004887060 0.002553725 -0.000750353 0.006512770 0.000876481 -0.001277330 -0.007731137 -0.000544815 0.005901423 -0.009465164 0.000595924 -0.001985595 -0.004301906 0.003795266 -0.010173515 0.041688705 0.011947355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.312910005897 -705.312979272792 -0.000069266895 -705.312976309783 0.000002963009 -705.312980079829 -0.000003770047 -705.312980097676 -0.000000017847 -705.312980161695 -0.000000064018 -705.312980164380 -0.000000002686 -705.312980164459 -0.000000000078 -705.312980164477 -0.000000000018 -705.312980164487 -0.000000000010 -705.312980164 10 7.020126350309e+02 -3.536081068614e+03 1.184555913778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.812219 -18.781400 -18.767122 -14.044631 -10.038747 -9.952876 -9.942672 -9.934411 -9.934243 -9.922725 -9.908146 -9.907897 -9.904909 -9.897592 -9.896003 -1.016141 -0.956112 -0.936542 -0.897993 -0.763076 -0.737715 -0.683834 -0.674913 -0.650170 -0.626957 -0.568120 -0.554907 -0.537937 -0.509845 -0.489296 -0.457460 -0.442064 -0.439007 -0.419171 -0.409725 -0.404712 -0.403349 -0.389220 -0.380706 -0.371381 -0.361872 -0.352070 -0.344870 -0.338313 -0.334193 -0.313909 -0.303949 -0.276867 -0.272953 -0.253034 -0.248875 -0.230281 -0.183849 -0.173371 -0.054908 -0.040252 -0.000583 0.023847 0.035011 0.046884 0.057104 0.094738 0.103212 0.108694 0.113902 0.119121 0.133331 0.136342 0.145139 0.157069 0.165613 0.171721 0.175161 0.182394 0.187910 0.196384 0.213234 0.219522 0.226212 0.234079 0.238489 0.250376 0.266880 0.279431 0.290673 0.296043 0.301626 0.312834 0.320201 0.331631 0.344015 0.349902 0.362272 0.364646 0.377306 0.385926 0.391456 0.395724 0.405315 0.409019 0.415788 0.426651 0.432319 0.449920 0.456987 0.463872 0.479856 0.495319 0.515527 0.519048 0.523665 0.544701 0.565232 0.574883 0.592844 0.604853 0.635151 0.650584 0.666157 0.690609 0.705001 0.727676 0.737036 0.774834 0.778097 0.798267 0.810377 0.814258 0.826527 0.843203 0.854080 0.893058 0.915947 0.947426 0.949896 0.964904 0.966000 0.985864 1.026623 1.056023 1.061908 1.080044 1.097748 1.120011 1.134440 1.151002 1.161814 1.210364 1.233745 1.284732 1.307763 1.342643 1.455509 1.459207 1.591384 1.653996 1.807172 22.278629 22.430869 22.514678 22.521500 22.570424 22.590472 22.628846 22.659285 22.720353 22.746655 22.808683 31.494986 41.442229 41.515690 41.572035 29.116452 29.116588 29.117173 22.045410 15.957879 15.957025 15.958365 15.955678 15.954014 15.955418 15.954807 15.955473 15.952606 15.955194 15.953496 2.513525 2.534225 2.860924 1.822897 1.605675 1.563001 1.602241 1.732524 1.651758 1.660567 1.764668 1.627037 1.602060 1.530131 1.365161 1.697743 1.612175 1.397306 1.505410 1.930142 1.459402 1.155295 1.355154 1.475735 1.188227 1.397320 1.603248 1.556014 2.220404 1.457624 1.239083 1.576280 2.396080 2.098978 1.502402 1.644916 2.105151 1.380893 1.709369 2.152034 1.629347 1.742509 1.649428 1.500497 1.487502 1.664931 1.135345 1.427716 1.365336 1.503023 1.755151 1.510048 1.617614 1.344301 1.417703 1.179116 1.427558 1.250769 1.634745 1.539846 1.628242 1.145973 1.852059 1.734406 1.461032 1.150806 1.376662 1.449367 1.340294 1.628023 1.855307 1.988462 1.590661 1.636138 1.387814 1.677195 1.936353 2.353101 1.770405 2.164824 1.981806 1.732540 1.784146 1.590897 1.720083 2.253237 1.704666 1.976909 2.466070 1.908035 2.089171 2.188538 2.789392 1.777627 1.991163 2.135463 2.141951 2.157953 2.081428 2.434189 2.765393 2.955483 2.375941 2.703639 2.781976 2.519746 2.582299 2.392613 2.660710 2.575172 2.748449 2.679630 2.714907 2.801668 2.855546 2.856922 2.507748 2.847509 2.873760 2.946054 2.812992 2.864429 2.719481 2.771859 2.514502 2.715766 2.687695 2.792845 2.740533 2.754469 2.961525 2.801112 2.864596 2.796162 2.995530 2.755909 2.832922 3.436949 3.408065 4.752706 5.130308 5.374763 57.410587 57.399475 57.404831 57.390798 57.409199 57.406758 57.396955 57.397515 57.399628 57.392460 57.383259 80.072633 105.854961 105.844492 105.841159 7.020126350309D+02 PT16539S 2017-04-25T01:04:31.000+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 C C C C C C C C C C C H H H H H H H H H H H -0.238175 -0.397015 -0.204893 -0.372452 0.155437 0.398659 0.220448 -0.424812 -0.674406 -0.605169 -0.329575 0.335008 -0.351064 0.165607 -0.563674 0.268852 0.303301 0.257958 0.256715 0.248674 0.231890 0.248437 0.247975 0.219578 0.224285 0.378411 0.00000 -9.95288 -9.94267 -9.93441 -9.93424 -9.92272 -9.90815 -9.90790 -9.90491 -9.89759 -9.89600 -1.01614 -0.95611 -0.93654 -0.89799 -0.76308 -0.73771 -0.68383 -0.67491 -0.65017 -0.62696 -0.56812 -0.55491 -0.53794 -0.50985 -0.48930 -0.45746 -0.44206 -0.43901 -0.41917 -0.40973 -0.40471 -0.40335 -0.38922 -0.38071 -0.37138 -0.36187 -0.35207 -0.34487 -0.33831 -0.33419 -0.31391 -0.30395 -0.27687 -0.27295 -0.25303 -0.24888 -0.23028 -0.18385 -0.17337 -0.05491 -0.04025 -0.00058 0.02385 0.03501 0.04688 0.05710 0.09474 0.10321 0.10869 0.11390 0.11912 0.13333 0.13634 0.14514 0.15707 0.16561 0.17172 0.17516 0.18239 0.18791 0.19638 0.21323 0.21952 0.22621 0.23408 0.23849 0.25038 0.26688 0.27943 0.29067 0.29604 0.30163 0.31283 0.32020 0.33163 0.34401 0.34990 0.36227 0.36465 0.37731 0.38593 0.39146 0.39572 0.40531 0.40902 0.41579 0.42665 0.43232 0.44992 0.45699 0.46387 0.47986 0.49532 0.51553 0.51905 0.52366 0.54470 0.56523 0.57488 0.59284 0.60485 0.63515 0.65058 0.66616 0.69061 0.70500 0.72768 0.73704 0.77483 0.77810 0.79827 0.81038 0.81426 0.82653 0.84320 0.85408 0.89306 0.91595 0.94743 0.94990 0.96490 0.96600 0.98586 1.02662 1.05602 1.06191 1.08004 1.09775 1.12001 1.13444 1.15100 1.16181 1.21036 1.23375 1.28473 1.30776 1.34264 1.45551 1.45921 1.59138 1.65400 1.80717 22.27863 22.43087 22.51468 22.52150 22.57042 22.59047 22.62885 22.65928 22.72035 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85936 0.94478 0.90361 1.16712 0.95879 1.30240 0.38114 0.15089 0.47111 1.13239 0.85937 0.95567 0.88661 1.22593 1.05760 1.15613 0.47061 0.29113 0.38482 1.13255 0.85915 0.97916 0.84533 1.03630 1.23232 1.10540 0.29245 0.43098 0.31247 1.15912 0.83117 0.82577 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0.25677 0.51261 0.21422 0.51480 0.25600 0.51161 0.24042 0.51348 0.24581 0.51184 0.26880 0.51185 0.26886 0.47368 0.15035 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 C C C C C C C C C C C H H H H H H H H H H H -0.271536 -0.420256 -0.226122 -0.403015 0.148800 0.334966 0.215382 -0.395079 -0.615384 -0.551475 -0.318501 0.314042 -0.343277 0.208931 -0.537198 0.269894 0.306676 0.242238 0.235256 0.273170 0.229199 0.247964 0.240716 0.219355 0.219285 0.375972 0.00000 3.11451266e-02 -2.81944595e-01 3.56801324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0792 -0.7166 0.9069 1.1586 -98.2138 -60.8149 -89.6857 -2.0482 -5.9020 0.1687 -15.3090 22.0899 -6.7809 -2.0482 -5.9020 0.1687 42.7749 -29.4603 -8.4945 2.4515 -10.0130 19.3113 -1.7730 7.8214 -17.1936 17.1069 -2897.0173 -1225.5251 -232.5744 -129.8205 -110.6193 -48.3577 2.2437 20.1583 5.0532 -600.9152 -495.3638 -303.8645 -5.5604 35.7262 -42.1578 0 -705.3129802 4.566E-9 4.713E-5 -11.3818891,16.4232853,-5.0413962,-1.5227576,-4.3879713,0.1254575 C01 [X(C11H11N1O3)] 0.0311451 -0.2819446 0.3568013 @ 0.000005620 0.000038971 -0.000067043 -0.000037885 -0.000014343 -0.000003352 -0.000054058 -0.000078247 -0.000024376 0.000029761 0.000006464 0.000017380 0.000110069 0.000070948 -0.000050953 -0.000180452 -0.000195690 0.000006444 -0.000013166 -0.000001434 -0.000023578 0.000018790 0.000052500 -0.000010434 0.000087347 0.000102580 0.000073092 0.000006709 0.000044353 0.000004338 0.000027188 -0.000012029 0.000001975 -0.000009317 -0.000045422 0.000049156 -0.000023812 0.000026896 0.000025748 0.000048510 0.000119969 0.000022123 -0.000015021 -0.000022193 0.000033354 0.000023201 -0.000016261 0.000012781 -0.000007756 -0.000011507 0.000000255 -0.000003118 -0.000048567 0.000004479 -0.000048059 -0.000007045 -0.000025375 -0.000001212 -0.000012123 0.000000698 0.000008068 0.000007272 -0.000003721 0.000007603 -0.000006380 -0.000006708 0.000004978 0.000003201 -0.000000642 -0.000005482 -0.000002819 -0.000002521 0.000001598 0.000006674 -0.000012240 0.000019896 -0.000005771 -0.000020879 194.12259999999992 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000018986 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6456.inp" -scrdir="/scratch/" chk=000018986-Freq.chk nprocshared=4 mem=7GB #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 000018986 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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| 0.000365 0.000077 0.123749 0.033726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.515871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.1995277647 172 404 172 54 54 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.284796 0.000000 7.007823 2.322483 0.000000 5.587311 5.326902 5.024346 0.000000 3.756413 3.580738 4.244536 2.286998 0.000000 5.109446 3.256736 3.286944 2.282302 1.452285 0.000000 4.201539 4.907925 5.203012 1.402961 1.436325 2.324178 0.000000 6.021495 4.497980 3.929669 1.398601 2.289793 1.397007 2.283020 0.000000 5.780484 2.422244 2.483734 3.747229 2.654692 1.513249 3.798315 2.593674 0.000000 2.493969 3.424017 4.800113 3.631228 1.422934 2.637094 2.474025 3.695784 3.339301 0.000000 3.692412 5.866656 6.415627 2.561019 2.491430 3.676517 1.413715 3.671283 5.089634 2.891166 0.000000 1.410523 4.669420 6.069647 4.177648 2.426449 3.842939 2.797028 4.647412 4.725741 1.409085 2.465239 0.000000 2.381454 5.750467 6.771569 3.770273 2.826631 4.249076 2.411999 4.642580 5.447315 2.479362 1.403596 1.430055 0.000000 6.011622 1.408154 1.248593 4.580979 3.359815 2.512112 4.531109 3.522830 1.524498 3.765725 5.719833 5.107530 5.941419 0.000000 1.461808 4.796323 6.841189 6.419339 4.294491 5.426598 5.116215 6.566684 5.718426 2.873528 4.910444 2.449348 3.722360 5.787703 0.000000 7.103332 5.060425 4.029048 2.174181 3.357787 2.248643 3.311763 1.088451 2.998024 4.743740 4.657589 5.734291 5.703629 3.876220 7.602785 0.000000 6.327355 6.299425 5.811828 1.017141 3.270563 3.259454 2.158181 2.153804 4.677728 4.560896 2.926456 4.936509 4.284590 5.492009 7.273552 2.556912 0.000000 5.474131 2.477099 3.291428 4.380392 2.900993 2.164742 4.189553 3.380535 1.104188 3.204880 5.346560 4.584894 5.488078 2.149830 5.231786 3.877596 5.344110 0.000000 6.832426 3.273041 2.668675 4.071816 3.519792 2.157178 4.450889 2.730677 1.102813 4.371387 5.819651 5.731628 6.340343 2.128088 6.791751 2.722143 4.875369 1.792804 0.000000 2.797529 2.717037 4.510204 4.470917 2.184396 2.961710 3.465051 4.243537 3.140358 1.093111 3.984004 2.195336 3.479463 3.375127 2.583527 5.202486 5.451518 2.772551 4.220104 0.000000 4.555064 6.886242 7.244017 2.911579 3.491238 4.520421 2.198481 4.226097 5.994847 3.986546 1.095431 3.459058 2.173674 6.646355 5.867146 5.085545 2.892135 6.321280 6.628116 5.079371 0.000000 2.534663 6.701008 7.798712 4.715015 3.919584 5.342623 3.419514 5.686988 6.529706 3.447351 2.181215 2.169259 1.094013 6.980792 3.993944 6.730892 5.096551 6.529419 7.431654 4.356550 2.524149 0.000000 2.048608 5.755131 7.852093 7.431441 5.361917 6.523472 6.092781 7.644003 6.803366 3.948374 5.727515 3.331438 4.429686 6.822023 1.100201 8.688547 8.248335 6.283110 7.874533 3.676480 6.603335 4.458383 0.000000 2.132179 4.660068 6.760822 6.398937 4.220155 5.208119 5.177026 6.409966 5.350297 2.858488 5.148920 2.770831 4.094390 5.607592 1.108219 7.405851 7.292831 4.687804 6.366831 2.384705 6.146535 4.495902 1.805900 0.000000 2.132571 4.039821 6.116243 6.392492 4.215512 5.205991 5.171577 6.404898 5.353196 2.852323 5.145330 2.769731 4.093971 5.149408 1.108171 7.399125 7.287230 4.964546 6.446859 2.357180 6.142768 4.497274 1.806093 1.806759 0.000000 5.754421 0.996152 2.392476 5.991685 4.340105 4.061035 5.581090 5.200468 3.286461 4.130858 6.471809 5.249689 6.314822 1.971292 5.206236 5.710662 6.925151 3.449765 4.034929 3.445408 7.462358 7.209808 6.076328 5.217849 4.300190 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,11,9,10,8,6,12,5,7,14,4,2,3,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26OOO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s4s5;s4s6;s6;s5;s7;s1s10;s11s12;s2s3s9;s1;s8;s4;s9;s9;s10;s11;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7851772 0.4629113 0.3093844 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= 6328 NPrTT= 32733 LenC2= 5828 LenP2D= 19866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.47D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.051030960859 -705.034795099104 0.016235861754 -705.214485125289 -0.179690026185 -705.089701089503 0.124784035786 -705.292380420817 -0.202679331314 -705.310904646679 -0.018524225862 -705.312827856851 -0.001923210172 -705.313002566317 -0.000174709466 -705.313010914984 -0.000008348667 -705.313012686429 -0.000001771445 -705.312988283514 0.000024402914 -705.312988399235 -0.000000115721 -705.312988464198 -0.000000064963 -705.312988572289 -0.000000108091 -705.312988581963 -0.000000009675 -705.312988583007 -0.000000001044 -705.312988583049 -0.000000000042 -705.312988583062 -0.000000000013 -705.312988583 18 7.020126257689e+02 -3.536080924714e+03 1.184555782597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 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= 7.87D-15 1.23D-09 XBig12= 4.03D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.25D+02 1.96D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 8.09D-01 8.33D-02. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 4.66D-04 1.91D-03. 62 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 7.77D-08 2.79D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 6.95D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.84D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.437 16.286 155.568 8.825 -5.703 76.703 344.855 50.418 302.272 20.959 -24.144 129.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.200S 2017-04-25T01:09:59.000+02:00 -18.81221 -18.78140 -18.76712 -14.04464 -10.03874 -9.95288 -9.94267 -9.93442 -9.93425 -9.92272 -9.90815 -9.90791 -9.90491 -9.89760 -9.89600 -1.01614 -0.95611 -0.93654 -0.89800 -0.76308 -0.73772 -0.68383 -0.67491 -0.65017 -0.62696 -0.56812 -0.55491 -0.53794 -0.50985 -0.48930 -0.45746 -0.44206 -0.43901 -0.41917 -0.40972 -0.40471 -0.40335 -0.38922 -0.38071 -0.37139 -0.36187 -0.35207 -0.34487 -0.33831 -0.33419 -0.31391 -0.30395 -0.27686 -0.27295 -0.25304 -0.24888 -0.23028 -0.18385 -0.17338 -0.05491 -0.04025 -0.00058 0.02384 0.03502 0.04688 0.05711 0.09474 0.10321 0.10869 0.11389 0.11913 0.13334 0.13634 0.14514 0.15708 0.16562 0.17172 0.17516 0.18240 0.18791 0.19640 0.21324 0.21954 0.22620 0.23414 0.23850 0.25041 0.26688 0.27942 0.29065 0.29605 0.30163 0.31284 0.32019 0.33165 0.34401 0.34990 0.36227 0.36465 0.37732 0.38591 0.39145 0.39574 0.40532 0.40902 0.41579 0.42667 0.43232 0.44992 0.45699 0.46387 0.47983 0.49533 0.51553 0.51902 0.52363 0.54471 0.56524 0.57490 0.59286 0.60485 0.63515 0.65056 0.66617 0.69060 0.70498 0.72768 0.73701 0.77483 0.77809 0.79825 0.81037 0.81424 0.82650 0.84318 0.85408 0.89305 0.91591 0.94745 0.94989 0.96491 0.96600 0.98580 1.02660 1.05602 1.06191 1.08006 1.09775 1.12002 1.13443 1.15097 1.16181 1.21030 1.23375 1.28472 1.30776 1.34265 1.45549 1.45920 1.59137 1.65403 1.80718 22.27863 22.43087 22.51467 22.52150 22.57042 22.59047 22.62885 22.65928 22.72035 22.74665 22.80868 31.49498 41.44224 41.51570 41.57204 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 C C C C C C C C C C C H H H H H H H H H H H -0.271562 -0.420316 -0.226136 -0.402950 0.148844 0.334719 0.215300 -0.394962 -0.615250 -0.551652 -0.318363 0.314115 -0.343250 0.208988 -0.537118 0.269869 0.306671 0.242192 0.235221 0.273189 0.229202 0.247971 0.240702 0.219333 0.219263 0.375981 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 O O O N C C C C C C C C C C C -0.271562 -0.044335 -0.226136 -0.096279 0.148844 0.334719 0.215300 -0.125093 -0.137838 -0.278463 -0.089161 0.314115 -0.095279 0.208988 0.142181 0.00000 1.67280848e-02 2.87070264e-01 3.53564526e-01 1.74437437e+02 1.62862515e+01 1.55567708e+02 8.82463582e+00 -5.70273620e+00 7.67029793e+01 -8.1167 -4.1864 -2.6812 -0.0006 -0.0005 -0.0004 27.4220 46.6869 66.3946 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 27.1943 46.6375 66.3881 92.4602 142.4460 151.4013 176.3918 237.4419 245.3977 309.9372 377.6841 381.6180 403.7277 429.0643 467.9730 483.1773 497.2466 517.8608 553.9431 591.8532 604.6233 643.7574 657.8550 724.1904 749.7911 770.6771 791.1992 805.0553 818.7355 840.9524 858.2395 904.9965 925.3088 935.6131 995.0390 1034.8795 1064.2560 1098.2406 1113.3151 1134.6470 1154.8330 1176.9570 1198.6923 1240.5178 1255.2245 1278.8213 1302.7045 1315.6185 1324.0792 1394.0722 1423.4037 1437.1933 1451.6339 1463.3401 1464.3895 1477.4680 1482.2181 1556.7858 1595.7846 1634.9114 1670.5512 2952.9227 3019.3104 3036.9773 3090.5863 3119.8558 3137.1216 3168.3417 3171.3073 3224.9706 3507.2447 3615.0487 7.0080 7.8254 4.5394 3.9186 3.6727 3.9298 4.4956 1.5707 2.1507 4.8468 4.8642 5.7427 2.5881 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