Gaussian 09 GINC-KIMIK2074 CBGUSER 000179006 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4479.inp" -scrdir="/scratch/" chk=000179006.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 8 21 9 22 13 23 13 6 7 14 15 8 9 13 16 17 10 11 12 18 12 19 20 1.3627 0.9696 1.3626 0.9725 1.3558 0.9809 1.2244 1.495 1.5319 1.0977 1.0991 1.3949 1.3949 1.5096 1.096 1.0956 1.3949 1.395 1.395 1.0868 1.395 1.0868 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 6 6 6 7 7 14 5 5 8 5 5 5 13 13 16 1 1 6 2 2 6 8 8 12 9 9 12 10 10 11 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 23 7 14 15 14 15 15 8 9 9 13 16 17 16 17 17 6 10 10 6 11 11 12 18 18 12 19 19 11 20 20 4 7 7 110.8706 109.068 111.928 113.6059 111.0339 109.2246 110.6841 108.9465 102.763 120.0059 120.0001 119.994 111.6988 110.124 110.2133 107.9876 108.1691 108.5554 120.8173 119.1702 120.0125 120.8253 119.1728 120.0018 119.9906 120.3826 119.6268 119.9994 120.7947 119.2059 120.0016 119.9916 120.0068 123.2778 112.8976 123.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 23 23 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 9 9 5 5 8 8 5 5 16 16 17 17 1 1 6 6 2 2 6 6 8 8 18 18 9 9 19 19 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 9 9 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 6 11 4 7 8 9 8 9 8 9 13 16 17 13 16 17 13 16 17 1 10 1 10 2 11 2 11 3 4 3 4 3 4 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 20.8845 -159.1639 -179.939 0.0047 0.4859 179.1768 -90.0 89.9554 35.5236 -144.521 148.1528 -31.8918 -178.4776 -58.492 61.2481 55.8128 175.7983 -64.4616 -56.4759 63.5096 -176.7502 -0.075 179.9737 179.9695 0.0183 -0.0018 -179.9451 179.9537 0.0104 -178.1887 0.4941 60.5784 -120.7388 -56.724 121.9588 -179.9853 0.0352 -0.0332 179.9873 -179.9683 0.0328 -0.0241 179.977 0.0195 -179.9745 179.9991 0.0052 0.0092 -179.9968 -179.9919 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4495 LenP2D= 15640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.04D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00093 0.00186 0.00586 0.00765 0.01486 0.02065 0.02134 0.02151 0.02157 0.02159 0.02176 0.02224 0.02564 0.02651 0.03612 0.04147 0.04616 0.05283 0.05433 0.08846 0.09147 0.12152 0.13090 0.14441 0.15338 0.15786 0.16004 0.16063 0.16699 0.18541 0.20367 0.21687 0.22130 0.22923 0.23462 0.24285 0.25411 0.25857 0.28030 0.29182 0.31778 0.33160 0.33825 0.33907 0.34058 0.34329 0.34961 0.35201 0.35296 0.35556 0.42343 0.42603 0.43975 0.46832 0.47137 0.49098 0.50962 0.52022 0.52803 0.53059 0.54605 0.77717 RFO step: Lambda=-4.18359040D-09. 1 2 0.00107696 0.00000052 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65772 1.87140 2.66902 1.86836 2.64809 1.88297 2.36615 2.86746 2.93344 2.09575 2.08368 2.68660 2.68050 2.86442 2.08341 2.09526 2.67301 2.67099 2.66070 2.06552 2.67147 2.07312 2.06929 1.93960 1.92849 1.90608 1.95090 1.96020 1.90834 1.90067 1.89590 1.84386 2.13116 2.10908 2.04249 1.95754 1.93345 1.92927 1.91071 1.87299 1.85617 2.12576 2.02722 2.13014 2.02164 2.12908 2.13243 2.07796 2.07670 2.12853 2.07564 2.10489 2.10265 2.10767 2.08792 2.08759 2.12698 1.94719 2.20879 -0.11215 3.04124 3.10426 -0.04616 -0.01648 3.10329 -1.55591 1.55206 0.58650 -2.58871 2.62738 -0.54783 2.92732 -1.21515 0.83782 0.75136 2.89207 -1.33814 -1.24872 0.89200 2.94497 -0.01142 3.11768 -3.12061 0.00849 0.01247 -3.12028 3.12209 -0.01066 2.73539 -0.42928 0.58185 -2.58282 -1.42572 1.69279 3.12739 -0.01544 -0.00237 3.13798 -3.12557 0.01173 0.00664 -3.13925 -0.00204 3.14151 3.14084 0.00120 -0.00002 3.13961 -3.13733 0.00230 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 0.00008 -0.00004 -0.00006 -0.00008 0.00006 0.00004 -0.00011 0.00011 0.00000 -0.00002 0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00050 -0.00050 -0.00014 -0.00031 -0.00002 -0.00002 0.00083 0.00076 0.00076 0.00069 0.00074 0.00068 -0.00043 -0.00043 -0.00039 -0.00038 -0.00038 -0.00034 -0.00041 -0.00041 -0.00038 -0.00004 -0.00003 0.00002 0.00003 -0.00008 0.00010 -0.00014 0.00003 -0.00027 -0.00027 -0.00033 -0.00033 -0.00029 -0.00029 -0.00004 -0.00001 -0.00005 -0.00002 0.00011 0.00009 -0.00008 -0.00009 0.00000 0.00006 -0.00003 0.00003 0.00007 0.00000 0.00008 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00007 0.00006 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00019 -0.00020 -0.00011 -0.00006 -0.00004 -0.00006 0.00050 0.00052 0.00051 0.00052 0.00051 0.00053 -0.00044 -0.00037 -0.00036 -0.00043 -0.00037 -0.00036 -0.00045 -0.00039 -0.00038 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00083 -0.00085 -0.00089 -0.00091 -0.00089 -0.00091 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00009 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 0.00010 -0.00006 -0.00008 -0.00007 0.00006 0.00006 -0.00019 0.00018 0.00001 -0.00003 0.00010 -0.00002 0.00000 -0.00006 -0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00003 -0.00069 -0.00070 -0.00025 -0.00037 -0.00006 -0.00009 0.00133 0.00128 0.00127 0.00122 0.00126 0.00120 -0.00086 -0.00080 -0.00076 -0.00080 -0.00074 -0.00070 -0.00087 -0.00081 -0.00076 -0.00004 -0.00003 0.00001 0.00002 -0.00005 0.00008 -0.00010 0.00002 -0.00110 -0.00112 -0.00122 -0.00124 -0.00118 -0.00120 -0.00002 -0.00002 -0.00003 -0.00004 0.00008 0.00007 -0.00005 -0.00006 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 0.00005 0.00004 2.65771 1.87140 2.66901 1.86836 2.64811 1.88298 2.36614 2.86746 2.93354 2.09576 2.08366 2.68660 2.68050 2.86444 2.08340 2.09527 2.67300 2.67100 2.66070 2.06552 2.67146 2.07312 2.06929 1.93965 1.92850 1.90610 1.95099 1.96014 1.90826 1.90060 1.89596 1.84392 2.13097 2.10925 2.04250 1.95752 1.93356 1.92926 1.91071 1.87293 1.85617 2.12571 2.02726 2.13015 2.02170 2.12905 2.13240 2.07794 2.07672 2.12853 2.07565 2.10488 2.10265 2.10769 2.08792 2.08758 2.12695 1.94724 2.20876 -0.11284 3.04054 3.10401 -0.04653 -0.01654 3.10320 -1.55458 1.55334 0.58777 -2.58750 2.62864 -0.54663 2.92646 -1.21595 0.83707 0.75056 2.89133 -1.33884 -1.24958 0.89119 2.94421 -0.01146 3.11765 -3.12060 0.00851 0.01243 -3.12020 3.12199 -0.01063 2.73430 -0.43040 0.58064 -2.58406 -1.42690 1.69159 3.12737 -0.01547 -0.00240 3.13795 -3.12549 0.01180 0.00659 -3.13931 -0.00203 3.14153 3.14084 0.00122 0.00001 3.13964 -3.13728 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003858 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.384698e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 8 21 9 22 13 23 13 6 7 14 15 8 9 13 16 17 10 11 12 18 12 19 20 1.4064 0.9903 1.4124 0.9887 1.4013 0.9964 1.2521 1.5174 1.5523 1.109 1.1026 1.4217 1.4185 1.5158 1.1025 1.1088 1.4145 1.4134 1.408 1.093 1.4137 1.0971 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 13 6 6 6 7 7 14 5 5 8 5 5 5 13 13 16 1 1 6 2 2 6 8 8 12 9 9 12 10 10 11 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 23 7 14 15 14 15 15 8 9 9 13 16 17 16 17 17 6 10 10 6 11 11 12 18 18 12 19 19 11 20 20 4 7 7 111.1307 110.4944 109.2106 111.7781 112.311 109.3397 108.9003 108.6272 105.6455 122.1063 120.8414 117.0259 112.1589 110.7788 110.5393 109.4753 107.3147 106.3509 121.7973 116.151 122.0481 115.8313 121.9874 122.1793 119.0582 118.9861 121.9557 118.9253 120.601 120.4732 120.7608 119.6291 119.61 121.8667 111.5657 126.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 23 23 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 9 9 5 5 8 8 5 5 16 16 17 17 1 1 6 6 2 2 6 6 8 8 18 18 9 9 19 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 9 9 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 6 11 4 7 8 9 8 9 8 9 13 16 17 13 16 17 13 16 17 1 10 1 10 2 11 2 11 3 4 3 4 3 4 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 -6.4259 174.2503 177.861 -2.6445 -0.944 177.8054 -89.1473 88.9264 33.6039 -148.3224 150.5379 -31.3884 167.7233 -69.6228 48.0038 43.0498 165.7036 -76.6697 -71.5461 51.1077 168.7344 -0.6542 178.6296 -178.7976 0.4863 0.7146 -178.7788 178.8828 -0.6105 156.7266 -24.5957 33.3377 -147.9845 -81.6878 96.9899 179.1863 -0.8849 -0.1356 179.7931 -179.0821 0.6721 0.3802 -179.8655 -0.1168 179.9954 179.9567 0.0688 -0.0013 179.8865 -179.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.795482 0.000000 5.498137 5.497732 0.000000 4.966251 4.895131 2.271343 0.000000 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0.00037 -0.00003 -0.00006 -0.00009 -0.00066 0.00025 0.00025 0.00161 0.00028 0.00025 0.00013 0.00029 0.00027 0.00756 0.00004 0.00006 0.00812 -0.00626 -0.01739 0.02807 0.00074 0.05328 -0.01706 0.06751 0.05286 0.01998 0.00519 -0.03325 0.00721 -0.02191 -0.02242 -0.03373 0.03100 0.00013 -0.00216 0.03395 -0.03077 -0.04372 -0.04768 0.06636 0.00307 0.01651 0.01912 0.00203 -0.00153 0.02734 -0.03198 0.00178 -0.01085 -0.10561 0.01864 0.01150 1.33145 0.32369 0.11929 0.45011 0.08749 -0.09278 0.07926 0.18325 0.40769 -0.50482 -0.35092 -0.46721 -0.33205 -0.03937 0.12291 0.00115 0.33938 -0.11198 -0.10173 0.09804 0.04026 0.41938 -0.02723 0.13503 0.06471 0.08033 0.13038 -0.54767 0.08544 -0.02355 -0.02625 -0.46598 -0.49240 -0.01964 0.03055 0.05535 -0.00624 -0.01317 0.08434 -0.00832 0.17793 -0.36107 -0.02082 0.14135 -0.01751 0.08077 -0.14189 -0.08220 -0.02189 -0.00148 0.03774 -0.09069 0.02143 -0.01755 -0.15006 -0.12946 -0.09893 -1.11024 0.30566 -0.10695 1.15911 -1.23757 -0.86320 0.45216 -0.07876 -0.03694 0.14927 0.09012 0.05880 0.01135 0.30956 -0.09813 0.09382 -0.10031 -0.12835 0.16336 -0.08414 -0.01290 -0.64762 -0.08158 0.31367 -0.14649 0.35684 0.02902 0.00679 -0.02322 0.02855 0.01140 -0.00859 -0.06325 -0.02946 0.03619 -0.00630 -0.00001 -0.00188 0.00423 0.00212 0.00083 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 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13221 0.85952 0.94521 0.87910 1.04556 1.13808 1.30831 0.21828 0.35330 0.51758 1.13221 0.85952 0.94442 0.87993 1.19413 0.98932 1.30710 0.40697 0.19422 0.51356 1.13229 0.85944 0.95208 0.86575 1.01934 1.26724 1.19282 0.20075 0.50645 0.39571 1.13248 0.85921 0.97517 0.84066 1.29728 1.01241 1.08904 0.41514 0.36696 0.22865 1.17416 0.81421 0.71601 0.69107 0.86579 0.95806 0.88834 0.06287 0.31021 0.11838 1.17419 0.81396 0.74181 0.35124 0.90207 0.90823 0.85196 -0.07596 -0.06701 0.23087 1.17421 0.81415 0.73062 0.61718 0.84622 0.94362 0.91374 0.07522 0.24888 0.13147 1.17436 0.81387 0.77325 0.28806 0.93161 0.81878 0.82235 -0.01201 0.06441 0.17550 1.17435 0.81383 0.77406 0.29194 0.91934 0.82802 0.82697 -0.00853 -0.01505 0.18372 1.17427 0.81410 0.74590 0.52545 0.90293 0.94246 0.81377 0.09372 0.13057 0.24533 1.17425 0.81411 0.74089 0.53011 0.90042 0.93106 0.83851 0.07695 0.19494 0.27344 1.17438 0.81412 0.75628 0.50028 0.93437 0.91755 0.76924 0.13513 -0.05227 0.23070 1.17460 0.81400 0.81092 0.19805 0.90700 0.71882 0.83360 0.11694 0.18012 0.07254 0.51493 0.25063 0.51004 0.19925 0.50887 0.20443 0.51411 0.24188 0.51516 0.23303 0.51881 0.26481 0.51984 0.24811 0.49261 0.14569 0.49118 0.14603 0.47738 0.14173 -0.0190 -1.7485 -2.0446 2.6904 -63.7621 -70.2337 -82.9520 8.9369 -3.7970 0.3768 8.5538 2.0823 -10.6361 8.9369 -3.7970 0.3768 36.0863 -40.2483 6.4068 -10.3460 -6.3859 -35.9325 -9.6817 0.1465 -4.6418 2.1500 -2075.2339 -653.7158 -244.2476 0.1252 -105.2695 84.8440 -2.8996 -0.2771 0.0647 -514.6714 -567.5708 -166.1794 1.3088 8.3047 -2.9942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868534 0.000000 5.707396 5.356787 0.000000 4.662329 5.369694 2.320366 0.000000 2.970624 2.812002 3.748704 2.924789 0.000000 2.471085 2.398482 4.945552 4.367856 1.517396 0.000000 3.615719 3.453244 2.413037 2.475102 1.552312 2.541649 0.000000 1.406404 3.690665 5.761398 5.023026 2.572317 1.421686 3.404848 0.000000 3.731797 1.412384 5.652948 5.428556 2.553702 1.418460 3.383890 2.421958 0.000000 2.394232 4.228953 7.001546 6.425634 3.878609 2.481161 4.643936 1.414498 2.817560 0.000000 4.222834 2.471358 6.911679 6.750863 3.865517 2.478969 4.628564 2.818116 1.413425 2.452944 0.000000 3.688405 3.745158 7.493566 7.162870 4.369977 2.852857 5.134640 2.432658 2.434981 1.407979 1.413681 0.000000 4.537491 4.668234 1.401307 1.252111 2.546025 3.878411 1.515784 4.658436 4.787470 5.989722 6.091781 6.590700 0.000000 2.686156 3.813707 4.036181 2.561921 1.109023 2.193202 2.180573 2.775348 3.430469 4.165919 4.632920 4.911567 2.661861 0.000000 3.962915 2.432919 3.964382 3.175533 1.102634 2.150923 2.172301 3.416786 2.685726 4.600121 4.078543 4.849223 2.874987 1.762185 0.000000 4.430076 3.023096 2.503571 3.282845 2.199876 2.884206 1.102495 3.934019 3.264937 4.988555 4.473469 5.199351 2.151144 3.092210 2.464085 0.000000 3.165024 4.068844 2.827293 3.017811 2.201536 2.716116 1.108765 3.142134 3.672959 4.289155 4.697507 4.939146 2.127757 2.639911 3.091592 1.770063 0.000000 2.582322 5.321081 7.719758 7.056023 4.738234 3.457274 5.436699 2.166556 3.910219 1.093025 3.454037 2.192290 6.698863 4.854945 5.539146 5.874921 4.936665 0.000000 5.319738 2.731904 7.595773 7.599889 4.739522 3.469661 5.433115 3.915160 2.186316 3.447123 1.097050 2.185183 6.882542 5.577143 4.779536 5.103034 5.575183 4.365219 0.000000 4.561851 4.638960 8.523377 8.246423 5.464971 3.947876 6.191201 3.426221 3.428288 2.169313 2.174232 1.095020 7.659209 5.988331 5.923254 6.208229 5.937730 2.527955 2.511086 0.000000 0.990301 4.849874 5.022841 3.747001 2.480120 2.531352 3.098082 1.990688 3.931757 3.239788 4.704820 4.416642 3.775464 1.931836 3.471062 4.058728 2.791296 3.554145 5.787949 5.372364 0.000000 5.676920 0.988694 6.173079 6.325697 3.797943 3.240229 4.378037 4.405455 1.987500 4.692462 2.522534 3.924317 5.589801 4.786366 3.377782 3.825969 4.946495 5.775377 2.359330 4.647353 5.749325 0.000000 6.370484 6.223924 0.996424 2.393408 4.480990 5.780605 3.278828 6.558810 6.551031 7.847176 7.840679 8.404361 1.968603 4.590709 4.634028 3.469741 3.676298 8.526808 8.538563 9.447121 5.602116 7.047546 0.000000 1.4060403 0.4392689 0.3623461 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4485 LenP2D= 15550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.56D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.753143967392 -648.756276912167 -0.003132944774 -648.953878790503 -0.197601878336 -648.760573714072 0.193305076431 -649.026075496109 -0.265501782038 -649.050525761369 -0.024450265259 -649.051497759559 -0.000971998190 -649.051559978707 -0.000062219148 -649.051566873807 -0.000006895100 -649.051568288817 -0.000001415010 -649.051384930994 0.000183357823 -649.051385165585 -0.000000234591 -649.051385134753 0.000000030832 -649.051385247060 -0.000000112306 -649.051385256116 -0.000000009056 -649.051385256574 -0.000000000458 -649.051385256607 -0.000000000033 -649.051385256616 -0.000000000009 -649.051385257 18 6.469613739538e+02 -3.071384566050e+03 9.994608045857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47270978e-03 -6.87895134e-01 -8.04426472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004809579 0.031079342 0.000673572 0.030869307 -0.014588074 0.006948268 0.006623800 0.000778068 -0.030996416 0.018550214 -0.002170635 0.040959053 0.006287674 -0.007978869 0.013855557 0.021949927 -0.008161602 0.003876808 0.001262351 0.000091359 0.000155178 -0.015572384 -0.016235167 -0.006007301 -0.021325898 0.015180058 -0.006082298 -0.014477451 0.014779647 -0.001734699 -0.013672471 -0.004808291 -0.003565661 -0.003669800 0.000632217 0.000047445 -0.028077459 0.002847926 -0.007708992 0.003146409 0.006647681 0.002338307 0.001514482 -0.004124786 -0.001046641 -0.002594649 -0.002234873 -0.005901849 -0.000181238 0.002946437 -0.009497100 0.000035321 0.005776899 -0.000196073 -0.002961374 -0.007834971 -0.000851084 -0.005525790 0.000384293 -0.001574453 0.017364871 0.001268785 0.002487433 -0.005697880 -0.013792410 -0.001074995 0.010961618 -0.000483035 0.004895940 0.040959053 0.011992672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.066004141494 -649.066377296975 -0.000373155481 -649.066367438736 0.000009858239 -649.066382190273 -0.000014751537 -649.066382379615 -0.000000189342 -649.066247207230 0.000135172385 -649.066247433023 -0.000000225793 -649.066247391613 0.000000041410 -649.066247460897 -0.000000069283 -649.066247463674 -0.000000002777 -649.066247463927 -0.000000000253 -649.066247463981 -0.000000000054 -649.066247463973 0.000000000008 -649.066247464 13 6.460575105182e+02 -3.046431156009e+03 9.876102028641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.817091 -18.800260 -18.793244 -18.774195 -10.045090 -9.973666 -9.970676 -9.924576 -9.918954 -9.917085 -9.913660 -9.908518 -9.900893 -1.023094 -0.976890 -0.971428 -0.942744 -0.781465 -0.738749 -0.686041 -0.674606 -0.621328 -0.571458 -0.560608 -0.536549 -0.509370 -0.462372 -0.459402 -0.439988 -0.427579 -0.425319 -0.417777 -0.382375 -0.374041 -0.371024 -0.354674 -0.343140 -0.341846 -0.335244 -0.331980 -0.314292 -0.310805 -0.298647 -0.282743 -0.274399 -0.241424 -0.207722 -0.195113 -0.058277 -0.036783 -0.024740 0.017999 0.032804 0.036722 0.085260 0.096609 0.106519 0.122796 0.129242 0.132732 0.147808 0.153961 0.159629 0.162880 0.169888 0.182501 0.197649 0.222929 0.227413 0.246897 0.260235 0.262131 0.275145 0.282181 0.293979 0.307469 0.314469 0.329912 0.338520 0.353043 0.356957 0.365168 0.375430 0.380153 0.392232 0.393837 0.404737 0.408804 0.427995 0.433109 0.441373 0.480332 0.487811 0.502967 0.518117 0.529013 0.531302 0.557630 0.567900 0.602478 0.614117 0.637802 0.663569 0.676812 0.699092 0.705240 0.714810 0.734143 0.747369 0.759681 0.785787 0.801755 0.831673 0.861806 0.880855 0.914300 0.925776 0.930041 0.936188 0.983113 1.002345 1.018659 1.044155 1.084579 1.107169 1.122453 1.134261 1.161585 1.192877 1.228856 1.241623 1.417637 1.460249 1.552949 1.673297 1.690437 1.750776 22.276664 22.395959 22.541833 22.573273 22.600580 22.645149 22.652428 22.689966 22.776821 41.442388 41.505267 41.518763 41.530082 29.116141 29.116998 29.116764 29.117275 15.958066 15.956226 15.956335 15.955857 15.954078 15.956973 15.956257 15.954728 15.954522 2.511638 2.570277 2.578816 2.855787 1.608028 1.455235 1.652252 1.805989 1.650328 1.677412 1.765115 1.659593 1.603355 1.548722 1.363740 1.611679 1.457748 1.486284 2.054344 1.322051 1.501410 1.455143 1.735953 1.821796 1.482467 1.837043 1.770560 1.610260 2.006097 1.813499 2.403267 1.594175 2.416070 1.607030 1.665372 2.266478 1.553714 1.716961 1.535544 1.526321 1.522821 1.651019 1.719310 1.247145 1.883453 1.291986 1.559328 1.140523 1.683842 1.600019 2.226890 2.038470 1.533421 1.431359 1.416798 1.564687 1.285961 1.242189 1.575317 1.661932 1.380708 1.543238 1.575795 1.453163 2.077822 1.436612 1.662632 1.553682 1.675792 1.656810 1.851053 2.272509 2.162239 2.100370 1.707459 2.229560 1.751353 1.992652 3.092773 2.126478 1.929934 2.155213 2.025605 2.222182 2.223782 2.405257 2.440655 3.300474 2.341138 2.367373 2.332171 2.448099 2.574151 2.638809 2.655433 2.747044 2.596305 2.634725 2.665003 2.663822 3.038279 3.028964 2.857710 3.128889 2.978463 2.864814 2.647394 2.774847 2.668090 2.945697 2.806704 2.581176 2.824368 2.994112 2.706813 2.719581 2.743044 2.730080 2.840890 2.946571 4.811413 5.190537 5.065352 5.103697 57.409247 57.402809 57.406832 57.408609 57.404978 57.393590 57.387646 57.392015 57.383664 105.855178 105.846171 105.842934 105.844584 6.460575105182D+02 PT4113.899S 2017-09-12T16:23:47.000+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 O O O O C C C C C C C C C H H H H H H H H H H -0.397151 -0.421385 -0.391843 -0.216984 -0.599094 0.168662 -0.495328 0.149813 0.211361 -0.388503 -0.474677 -0.179776 0.173419 0.234436 0.290710 0.286697 0.244010 0.251815 0.216385 0.232051 0.361706 0.362787 0.380890 0.00000 -9.97367 -9.97068 -9.92458 -9.91895 -9.91709 -9.91366 -9.90852 -9.90089 -1.02309 -0.97689 -0.97143 -0.94274 -0.78147 -0.73875 -0.68604 -0.67461 -0.62133 -0.57146 -0.56061 -0.53655 -0.50937 -0.46237 -0.45940 -0.43999 -0.42758 -0.42532 -0.41778 -0.38238 -0.37404 -0.37102 -0.35467 -0.34314 -0.34185 -0.33524 -0.33198 -0.31429 -0.31080 -0.29865 -0.28274 -0.27440 -0.24142 -0.20772 -0.19511 -0.05828 -0.03678 -0.02474 0.01800 0.03280 0.03672 0.08526 0.09661 0.10652 0.12280 0.12924 0.13273 0.14781 0.15396 0.15963 0.16288 0.16989 0.18250 0.19765 0.22293 0.22741 0.24690 0.26023 0.26213 0.27514 0.28218 0.29398 0.30747 0.31447 0.32991 0.33852 0.35304 0.35696 0.36517 0.37543 0.38015 0.39223 0.39384 0.40474 0.40880 0.42800 0.43311 0.44137 0.48033 0.48781 0.50297 0.51812 0.52901 0.53130 0.55763 0.56790 0.60248 0.61412 0.63780 0.66357 0.67681 0.69909 0.70524 0.71481 0.73414 0.74737 0.75968 0.78579 0.80176 0.83167 0.86181 0.88086 0.91430 0.92578 0.93004 0.93619 0.98311 1.00234 1.01866 1.04416 1.08458 1.10717 1.12245 1.13426 1.16159 1.19288 1.22886 1.24162 1.41764 1.46025 1.55295 1.67330 1.69044 1.75078 22.27666 22.39596 22.54183 22.57327 22.60058 22.64515 22.65243 22.68997 22.77682 41.44239 41.50527 41.51876 41.53008 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 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0.27132 0.36196 0.49157 1.13230 0.85946 0.94639 0.90030 1.17211 0.97428 1.30980 0.41815 0.20947 0.52673 1.13239 0.85935 0.95660 0.88735 1.00919 1.24250 1.18886 0.21963 0.48909 0.42505 1.13254 0.85916 0.97747 0.85302 1.27972 1.02742 1.06709 0.42239 0.34265 0.28048 1.17422 0.81422 0.71678 0.70540 0.85377 0.95228 0.87816 0.07004 0.26708 0.12540 1.17426 0.81401 0.74122 0.38401 0.88874 0.89293 0.84421 -0.07384 -0.09661 0.22962 1.17425 0.81418 0.72887 0.63761 0.83624 0.94819 0.90192 0.06136 0.25023 0.12984 1.17447 0.81388 0.77110 0.36136 0.91126 0.79821 0.81465 -0.00859 0.04100 0.19110 1.17446 0.81387 0.77211 0.35770 0.90488 0.79925 0.82143 -0.01130 -0.00428 0.18919 1.17431 0.81414 0.74646 0.54035 0.88728 0.93973 0.81168 0.09869 0.12459 0.24229 1.17429 0.81417 0.74023 0.53860 0.88737 0.92519 0.83291 0.08172 0.16848 0.26949 1.17442 0.81416 0.75612 0.51642 0.92687 0.90767 0.76697 0.13495 -0.05730 0.23361 1.17473 0.81396 0.81327 0.23951 0.89474 0.72899 0.78582 0.10790 0.15932 0.08913 0.51127 0.27017 0.50898 0.21232 0.50616 0.21136 0.50498 0.23023 0.51088 0.23719 0.51296 0.26816 0.51564 0.25627 0.48215 0.16156 0.48360 0.15614 0.47273 0.14970 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 O O O O C C C C C C C C C H H H H H H H H H H -0.419075 -0.448996 -0.410009 -0.241945 -0.557364 0.201459 -0.482682 0.131572 0.182690 -0.379504 -0.432453 -0.173892 0.192636 0.218561 0.278697 0.282484 0.264790 0.251925 0.218883 0.228092 0.356294 0.360267 0.377570 0.00000 -2.04433679e-01 -9.88576000e-01 -4.62859200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5196 -2.5127 -1.1765 2.8227 -65.5366 -71.7982 -81.0297 5.6161 -2.2177 -0.7818 7.2516 0.9899 -8.2415 5.6161 -2.2177 -0.7818 25.4205 -52.4409 11.6826 -18.5507 -19.8078 -33.8218 -4.0409 -0.6994 0.3618 -8.1780 -2170.0185 -686.6801 -237.3123 -73.5931 -84.9124 56.5625 -16.5920 6.0425 -25.6726 -555.9531 -556.8771 -170.3733 -46.7099 9.8062 -10.5597 0 -649.0662475 9.119E-9 5.932E-6 5.3913687,0.7359961,-6.1273649,4.1754041,-1.6487985,-0.5812236 C01 [X(C9H10O4)] -0.2044337 -0.988576 -0.4628592 @ 0.000004359 -0.000003113 0.000002768 -0.000003022 -0.000004701 -0.000008581 0.000005070 -0.000005670 -0.000014342 0.000004097 -0.000009079 -0.000016215 0.000002987 0.000009692 0.000002506 -0.000002352 -0.000008535 0.000008305 0.000000721 -0.000000303 -0.000006414 0.000003220 0.000003640 -0.000002704 -0.000008820 0.000005092 0.000011172 0.000001483 0.000001261 0.000009481 -0.000003091 0.000000667 0.000001623 0.000003723 0.000001177 0.000011702 -0.000009718 0.000005338 0.000001189 0.000003796 -0.000001028 -0.000003506 -0.000003839 -0.000002535 -0.000003552 -0.000001003 0.000001867 -0.000006477 0.000000499 -0.000002241 -0.000006270 0.000000648 0.000001830 0.000008872 -0.000001532 0.000004405 0.000005843 -0.000002118 0.000004443 0.000010873 0.000004396 0.000001023 0.000004582 -0.000003013 0.000000327 0.000003319 0.000003508 -0.000003558 -0.000014172 172.09389999999996 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000179006 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5869.inp" -scrdir="/scratch/" chk=000179006-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 000179006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000039 0.077815 0.035885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.979387e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.6971739539 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868534 0.000000 5.707397 5.356787 0.000000 4.662329 5.369694 2.320366 0.000000 2.970624 2.812001 3.748704 2.924789 0.000000 2.471085 2.398482 4.945552 4.367856 1.517396 0.000000 3.615719 3.453244 2.413037 2.475102 1.552312 2.541649 0.000000 1.406404 3.690666 5.761398 5.023026 2.572317 1.421686 3.404849 0.000000 3.731797 1.412384 5.652948 5.428556 2.553702 1.418460 3.383890 2.421957 0.000000 2.394232 4.228954 7.001546 6.425633 3.878609 2.481161 4.643936 1.414498 2.817560 0.000000 4.222833 2.471358 6.911679 6.750863 3.865517 2.478968 4.628564 2.818115 1.413425 2.452944 0.000000 3.688405 3.745160 7.493566 7.162870 4.369978 2.852858 5.134641 2.432658 2.434982 1.407980 1.413682 0.000000 4.537491 4.668234 1.401307 1.252111 2.546026 3.878411 1.515784 4.658436 4.787470 5.989722 6.091781 6.590700 0.000000 2.686156 3.813707 4.036182 2.561921 1.109023 2.193202 2.180573 2.775348 3.430470 4.165919 4.632920 4.911567 2.661862 0.000000 3.962915 2.432918 3.964382 3.175533 1.102634 2.150923 2.172301 3.416787 2.685727 4.600121 4.078543 4.849224 2.874987 1.762186 0.000000 4.430076 3.023095 2.503572 3.282845 2.199875 2.884205 1.102495 3.934019 3.264937 4.988555 4.473468 5.199351 2.151144 3.092210 2.464084 0.000000 3.165024 4.068844 2.827293 3.017810 2.201536 2.716116 1.108765 3.142134 3.672959 4.289155 4.697506 4.939146 2.127757 2.639911 3.091591 1.770062 0.000000 2.582321 5.321082 7.719758 7.056023 4.738233 3.457274 5.436699 2.166556 3.910218 1.093025 3.454036 2.192290 6.698863 4.854945 5.539146 5.874920 4.936665 0.000000 5.319737 2.731904 7.595773 7.599889 4.739521 3.469661 5.433115 3.915159 2.186315 3.447123 1.097050 2.185183 6.882542 5.577143 4.779536 5.103034 5.575182 4.365219 0.000000 4.561851 4.638961 8.523378 8.246423 5.464971 3.947876 6.191202 3.426221 3.428288 2.169313 2.174233 1.095019 7.659209 5.988332 5.923254 6.208229 5.937730 2.527955 2.511087 0.000000 0.990301 4.849874 5.022841 3.747001 2.480120 2.531352 3.098082 1.990688 3.931757 3.239787 4.704819 4.416642 3.775464 1.931836 3.471062 4.058727 2.791295 3.554145 5.787949 5.372363 0.000000 5.676920 0.988694 6.173079 6.325697 3.797943 3.240229 4.378038 4.405455 1.987500 4.692462 2.522534 3.924318 5.589801 4.786366 3.377782 3.825968 4.946494 5.775378 2.359330 4.647354 5.749325 0.000000 6.370484 6.223924 0.996424 2.393408 4.480990 5.780605 3.278828 6.558810 6.551032 7.847177 7.840679 8.404362 1.968603 4.590709 4.634029 3.469741 3.676298 8.526808 8.538563 9.447121 5.602116 7.047546 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:12,10,11,5,7,6,8,9,13,1,2,3,4/E:(2,3)(7,8)(10,11)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s6;s8;s9;s10s11;s3s4s7;s5;s5;s7;s7;s10;s11;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4060401 0.4392689 0.3623461 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= 4851 NPrTT= 25056 LenC2= 4485 LenP2D= 15550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.56D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.781130436833 -648.762625034933 0.018505401901 -648.962845188116 -0.200220153183 -648.732972209744 0.229872978372 -649.039402774805 -0.306430565061 -649.064859326627 -0.025456551822 -649.066177375728 -0.001318049101 -649.066237158242 -0.000059782514 -649.066244450990 -0.000007292749 -649.066246292606 -0.000001841615 -649.066203340964 0.000042951642 -649.066203549537 -0.000000208573 -649.066203506029 0.000000043508 -649.066203604593 -0.000000098564 -649.066203610611 -0.000000006017 -649.066203611137 -0.000000000527 -649.066203611144 -0.000000000006 -649.066203611158 -0.000000000014 -649.066203611 18 6.460577003769e+02 -3.046431610176e+03 9.876105322343e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.44D+02 9.71D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 6.61D+01 2.60D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 2.32D-01 6.41D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.73D-04 1.45D-03. 49 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 3.09D-08 1.70D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.51D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 7.21D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.130 -2.327 115.275 -12.157 1.644 67.923 229.593 -5.710 246.469 -34.981 8.656 123.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT863.800S 2017-09-12T16:27:36.000+02:00 -18.81709 -18.80025 -18.79324 -18.77420 -10.04509 -9.97365 -9.97066 -9.92458 -9.91894 -9.91709 -9.91365 -9.90850 -9.90089 -1.02309 -0.97688 -0.97142 -0.94275 -0.78146 -0.73875 -0.68604 -0.67460 -0.62133 -0.57145 -0.56060 -0.53655 -0.50937 -0.46237 -0.45940 -0.43998 -0.42758 -0.42532 -0.41778 -0.38237 -0.37404 -0.37102 -0.35467 -0.34314 -0.34184 -0.33524 -0.33197 -0.31429 -0.31080 -0.29864 -0.28274 -0.27439 -0.24143 -0.20771 -0.19511 -0.05828 -0.03678 -0.02473 0.01800 0.03280 0.03673 0.08528 0.09661 0.10652 0.12279 0.12925 0.13273 0.14781 0.15396 0.15964 0.16288 0.16989 0.18251 0.19765 0.22293 0.22742 0.24691 0.26028 0.26214 0.27515 0.28229 0.29399 0.30749 0.31446 0.32992 0.33852 0.35307 0.35696 0.36517 0.37543 0.38017 0.39224 0.39384 0.40477 0.40881 0.42805 0.43315 0.44137 0.48034 0.48781 0.50299 0.51810 0.52902 0.53131 0.55764 0.56792 0.60247 0.61412 0.63780 0.66355 0.67682 0.69910 0.70524 0.71482 0.73416 0.74737 0.75968 0.78579 0.80175 0.83168 0.86181 0.88088 0.91431 0.92578 0.93005 0.93621 0.98311 1.00235 1.01868 1.04414 1.08459 1.10717 1.12250 1.13432 1.16159 1.19287 1.22887 1.24162 1.41764 1.46025 1.55294 1.67330 1.69045 1.75077 22.27667 22.39596 22.54184 22.57329 22.60058 22.64516 22.65243 22.68998 22.77683 41.44239 41.50527 41.51876 41.53009 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 O O O O C C C C C C C C C H H H H H H H H H H -0.419083 -0.449025 -0.410014 -0.241945 -0.557533 0.201585 -0.482643 0.131488 0.182860 -0.379446 -0.432542 -0.173930 0.192631 0.218595 0.278721 0.282480 0.264782 0.251896 0.218893 0.228099 0.356300 0.360253 0.377576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.062783 -0.088772 -0.032437 -0.241945 -0.060217 0.201585 0.064620 0.131488 0.182860 -0.127550 -0.213649 0.054170 0.192631 0.00000 -2.37812579e-01 1.01754551e+00 3.75952567e-01 1.41130195e+02 -2.32664520e+00 1.15274686e+02 -1.21572480e+01 1.64397915e+00 6.79225154e+01 -17.0054 -9.3836 -6.9500 0.0006 0.0007 0.0009 5.9556 19.7780 57.0613 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 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 -12.9175 19.5261 56.9359 67.3266 149.9738 181.9499 228.6213 297.6550 325.7903 347.5063 358.0504 386.4967 422.3399 484.0784 494.9008 508.8221 534.8632 550.5812 586.4199 593.2851 654.3435 681.2843 719.6515 770.0426 776.9725 815.4095 847.8756 887.9800 922.8383 951.5025 1019.0914 1033.9956 1055.8968 1076.0710 1129.8147 1147.6809 1161.0720 1185.6701 1220.7336 1242.6289 1256.7948 1265.3297 1301.1504 1315.2140 1363.5647 1404.2804 1444.2794 1455.4134 1489.2404 1494.7846 1602.4960 1631.4929 1659.7433 2979.2240 2992.5710 3066.4197 3087.7448 3122.1160 3152.0075 3181.4061 3506.8704 3563.7162 3590.5996 5.2256 9.8769 2.6822 5.0426 6.3624 8.0494 4.1142 4.1931 2.6281 2.0787 1.8063 1.0923 3.9249 3.6838 5.2237 2.5960 5.3798 3.0473 3.9767 4.5997 1.4186 4.6751 1.9476 1.6254 2.0198 5.2189 1.4344 4.2015 2.7738 1.3035 3.6329 2.4573 2.0558 2.2486 1.3431 1.3827 1.1162 1.6192 1.9667 1.3767 1.8617 1.4620 2.0872 1.4966 1.7917 5.5322 1.1016 2.7542 2.0076 1.3968 6.4803 7.1588 8.2129 1.0681 1.0674 1.0906 1.0958 1.0887 1.0924 1.0969 1.0638 1.0653 1.0660 0.0005 0.0022 0.0051 0.0135 0.0843 0.1570 0.1267 0.2189 0.1643 0.1479 0.1364 0.0961 0.4125 0.5086 0.7538 0.3960 0.9068 0.5443 0.8057 0.9539 0.3579 1.2785 0.5943 0.5679 0.7184 2.0445 0.6076 1.9519 1.3918 0.6953 2.2229 1.5479 1.3504 1.5341 1.0102 1.0731 0.8866 1.3412 1.7267 1.2525 1.7326 1.3791 2.0819 1.5253 1.9628 6.4277 1.3538 3.4373 2.6234 1.8388 9.8047 11.2269 13.3299 5.5858 5.6319 6.0421 6.1556 6.2523 6.3942 6.5413 7.7085 7.9711 8.0976 0.1255 1.3027 0.4122 0.5452 0.6508 2.6622 0.5478 10.3676 0.8811 42.3496 75.4990 157.3766 14.6921 3.2787 19.6824 32.8519 2.1339 18.6313 24.2937 0.3495 115.7852 4.0686 37.1473 33.3283 30.6951 6.8168 2.4649 2.1228 59.2527 0.6988 160.9054 55.6866 53.2663 144.5267 180.0531 55.9915 3.5717 8.2962 49.3394 5.6550 34.1539 10.7788 19.0149 29.8949 61.2874 1.9264 21.1932 83.7726 39.6180 7.8359 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