Gaussian 09 GINC-KIMIK2073 CBGUSER 000263254 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31639.inp" -scrdir="/scratch/" chk=000263254.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263254 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 16 16 16 14 12 12 12 12 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 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 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 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 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 15 19 4 4 9 6 8 11 7 12 9 14 10 13 10 20 15 21 17 22 16 23 18 24 16 25 18 26 27 28 29 30 1.3699 1.4501 1.2264 1.2195 1.4761 1.4595 1.4228 1.4087 1.4211 1.4196 1.4554 1.4179 1.4302 1.4222 1.3728 1.1009 1.3956 1.0906 1.3814 1.0929 1.3784 1.0928 1.3825 1.0973 1.419 1.0856 1.4106 1.0889 1.0907 1.0936 1.0936 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 15 2 2 3 6 6 8 5 5 7 6 6 9 5 5 10 4 4 7 8 8 9 5 5 15 6 6 17 8 8 16 7 7 18 1 1 11 13 13 15 12 12 18 14 14 17 1 1 1 28 28 29 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 3 9 9 8 11 11 7 12 12 9 14 14 10 13 13 7 10 10 9 20 20 15 21 21 17 22 22 16 23 23 18 24 24 11 16 16 15 25 25 18 26 26 17 27 27 28 29 30 29 30 30 118.392 123.1552 116.5183 120.3264 119.0042 122.1563 118.8395 120.7091 120.1924 119.0985 118.014 118.6579 123.3281 119.527 119.9606 120.5124 122.5729 116.2164 121.2107 121.535 118.3338 120.1311 119.7283 120.9936 119.2781 121.2008 118.9897 119.8095 121.152 118.8801 119.9679 121.0882 119.7984 119.1134 113.1148 124.8797 122.0055 118.3141 120.7115 120.9744 119.6198 120.6311 119.7491 120.3348 120.1076 119.5576 110.3594 110.3601 101.5269 112.2277 110.9386 110.9383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 19 19 15 15 15 2 2 3 3 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 7 7 6 6 14 14 6 6 9 9 5 5 13 13 5 5 10 10 4 4 7 7 5 5 21 21 6 6 22 22 8 8 23 23 7 7 24 24 1 1 11 11 12 12 26 26 1 1 1 1 1 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 15 15 19 19 19 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 11 16 28 29 30 7 10 7 10 7 12 7 12 10 13 10 13 15 21 15 21 9 14 9 14 17 22 17 22 4 10 4 10 18 24 18 24 9 20 9 20 16 23 16 23 8 20 8 20 1 16 1 16 18 26 18 26 15 25 15 25 17 27 17 27 13 25 13 25 14 27 14 27 179.9994 -0.0003 62.3119 -62.3057 -179.9969 -179.9906 0.0098 0.0759 -179.9237 -0.0012 179.9976 179.9998 -0.0014 0.0027 -179.998 -179.9983 0.001 179.9985 -0.0018 -0.0005 179.9992 -0.0026 179.9945 179.9986 -0.0043 -179.9965 0.0029 0.0023 -179.9983 -179.9946 0.005 0.0085 -179.9919 0.0032 -179.9972 -179.9999 -0.0003 -0.0004 179.9987 -179.9996 -0.0006 -0.001 179.9989 179.9982 -0.0018 179.996 -0.003 -0.0036 179.9974 -179.9998 0.0 0.0005 -179.9997 0.0009 -179.9995 -179.9984 0.0012 0.0006 -179.9997 -179.9994 0.0003 0.0001 -179.9994 -179.9996 0.0009 179.9997 0.0 -0.0001 -179.9998 -0.0022 179.9973 179.9982 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8267 LenP2D= 27496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.32D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00685 0.01029 0.01479 0.01536 0.01603 0.01685 0.01718 0.01750 0.01795 0.01952 0.01962 0.01986 0.02014 0.02022 0.02053 0.02075 0.02084 0.02088 0.02089 0.02126 0.02129 0.02156 0.02186 0.02221 0.08727 0.09918 0.10623 0.14920 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16035 0.16474 0.20765 0.21998 0.22589 0.22845 0.23108 0.23760 0.24231 0.24611 0.24912 0.25000 0.25003 0.25629 0.27230 0.30462 0.33401 0.33762 0.33808 0.34075 0.34403 0.34485 0.34494 0.34687 0.34751 0.34917 0.35132 0.35670 0.37418 0.37761 0.38986 0.39268 0.40176 0.40461 0.40971 0.42126 0.42480 0.43746 0.44190 0.45647 0.47093 0.48096 0.48604 0.50552 0.52552 0.63965 0.80434 0.93777 RFO step: Lambda=-1.33003465D-05. 1 2 3 0.00188940 0.00000262 0.00000000 0.00000188 0.00000021 0.00000021 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 R28 R29 R30 R31 R32 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 A45 A46 A47 A48 A49 A50 A51 A52 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.64082 2.77492 2.45219 2.44695 2.81550 2.77676 2.72749 2.68037 2.74442 2.69696 2.76377 2.70689 2.69704 2.69979 2.62408 2.06731 2.66174 2.06374 2.64424 2.06581 2.63779 2.07044 2.64713 2.05711 2.70129 2.06566 2.68058 2.06925 2.06971 2.09105 2.09105 2.07736 2.06570 2.12948 2.05896 2.09474 2.07233 2.15217 2.05869 2.11030 2.10423 2.06865 2.04315 2.06752 2.17251 2.09070 2.09287 2.09961 2.16196 1.99378 2.12744 2.12244 2.09496 2.06578 2.11532 2.13083 2.03703 2.12760 2.08765 2.06793 2.11970 2.07167 2.09182 2.11552 2.07263 2.09504 2.00843 2.16468 2.11007 2.06972 2.09722 2.11625 2.08515 2.09659 2.10144 2.10193 2.08403 2.09722 1.94119 1.94119 1.83125 1.91806 1.91518 1.91518 3.14159 0.00000 1.07207 -1.07206 -3.14159 -3.13754 0.00431 0.00373 -3.13761 -0.00029 3.14123 3.14133 -0.00033 0.00015 -3.14153 -3.14147 0.00004 3.14153 -0.00008 -0.00004 3.14154 0.00023 3.14132 -3.14130 -0.00020 -3.14140 0.00011 0.00012 -3.14155 -3.14134 -0.00003 0.00078 -3.14109 0.00010 3.14145 3.14115 -0.00068 0.00005 -3.14154 -3.14146 0.00014 -0.00001 -3.14159 3.14150 -0.00008 3.14123 -0.00037 -0.00011 3.14148 -3.14158 0.00001 0.00002 -3.14157 0.00006 -3.14159 -3.14145 0.00009 -0.00002 3.14159 3.14156 -0.00002 0.00009 3.14158 -3.14126 0.00023 -3.14157 0.00000 0.00002 -3.14159 -0.00017 3.14153 3.14148 -0.00001 -0.00066 -0.00017 -0.00074 -0.00069 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0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00002 0.00002 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 2.63949 2.77456 2.45064 2.44558 2.81153 2.77600 2.72708 2.68055 2.74406 2.69703 2.76556 2.70720 2.69710 2.69991 2.62531 2.06694 2.66203 2.06361 2.64396 2.06599 2.63791 2.07048 2.64720 2.05686 2.70072 2.06578 2.68087 2.06922 2.06964 2.09071 2.09071 2.07735 2.06410 2.12711 2.06147 2.09460 2.07229 2.15164 2.05925 2.11028 2.10311 2.06979 2.04456 2.06652 2.17210 2.09083 2.09253 2.09982 2.16140 1.99702 2.12477 2.12364 2.09396 2.06559 2.11458 2.13043 2.03817 2.12713 2.08764 2.06842 2.11995 2.07117 2.09207 2.11585 2.07315 2.09419 2.00923 2.16331 2.11065 2.06942 2.09805 2.11572 2.08505 2.09670 2.10143 2.10202 2.08442 2.09675 1.94110 1.94110 1.83079 1.91886 1.91507 1.91507 -3.14158 0.00000 1.07252 -1.07251 -3.14159 -3.13830 0.00354 0.00578 -3.13556 -0.00034 3.14116 3.14128 -0.00040 0.00014 -3.14154 -3.14148 0.00003 3.14153 -0.00009 -0.00004 3.14153 0.00031 3.14134 -3.14120 -0.00018 -3.14138 0.00009 0.00013 -3.14158 -3.14139 -0.00007 0.00080 -3.14106 0.00007 3.14140 3.14106 -0.00080 0.00010 -3.14155 -3.14141 0.00013 0.00001 3.14159 3.14152 -0.00008 3.14121 -0.00033 -0.00014 3.14151 3.14159 0.00001 0.00003 -3.14156 0.00002 3.14157 -3.14145 0.00009 -0.00004 3.14157 3.14157 -0.00001 0.00008 -3.14158 -3.14124 0.00028 -3.14155 0.00002 0.00003 -3.14158 -0.00013 3.14153 3.14151 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001094 0.000225 0.009991 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171634e-05 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 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 15 19 4 4 9 6 8 11 7 12 9 14 10 13 10 20 15 21 17 22 16 23 18 24 16 25 18 26 27 28 29 30 1.3975 1.4684 1.2976 1.2949 1.4899 1.4694 1.4433 1.4184 1.4523 1.4272 1.4625 1.4324 1.4272 1.4287 1.3886 1.094 1.4085 1.0921 1.3993 1.0932 1.3959 1.0956 1.4008 1.0886 1.4295 1.0931 1.4185 1.095 1.0952 1.1065 1.1065 1.0993 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 A45 A46 A47 A48 A49 A50 A51 A52 15 2 2 3 6 6 8 5 5 7 6 6 9 5 5 10 4 4 7 8 8 9 5 5 15 6 6 17 8 8 16 7 7 18 1 1 11 13 13 15 12 12 18 14 14 17 1 1 1 28 28 29 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 3 9 9 8 11 11 7 12 12 9 14 14 10 13 13 7 10 10 9 20 20 15 21 21 17 22 22 16 23 23 18 24 24 11 16 16 15 25 25 18 26 26 17 27 27 28 29 30 29 30 30 118.3561 122.0102 117.9697 120.02 118.7358 123.3101 117.9542 120.9113 120.5636 118.5251 117.0641 118.4599 124.4759 119.7883 119.9126 120.299 123.8713 114.2353 121.8934 121.6071 120.0324 118.3605 121.199 122.0878 116.7133 121.9027 119.6134 118.4838 121.4501 118.6977 119.8522 121.2102 118.7527 120.037 115.0748 124.027 120.8981 118.5861 120.1617 121.2522 119.4702 120.126 120.4038 120.4317 119.4064 120.1619 111.2223 111.2222 104.9229 109.8967 109.7317 109.7318 -DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0011|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 19 19 15 15 15 2 2 3 3 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 7 7 6 6 14 14 6 6 9 9 5 5 13 13 5 5 10 10 4 4 7 7 5 5 21 21 6 6 22 22 8 8 23 23 7 7 24 24 1 1 11 11 12 12 26 1 1 1 1 1 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 15 15 19 19 19 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 11 16 28 29 30 7 10 7 10 7 12 7 12 10 13 10 13 15 21 15 21 9 14 9 14 17 22 17 22 4 10 4 10 18 24 18 24 9 20 9 20 16 23 16 23 8 20 8 20 1 16 1 16 18 26 18 26 15 25 15 25 17 27 17 27 13 25 13 25 14 27 14 -180.0 0.0 61.4251 -61.4247 -179.9999 -179.7678 0.247 0.2135 -179.7717 -0.0166 179.9794 179.9851 -0.019 0.0086 -179.9963 -179.993 0.0022 179.9962 -0.0045 -0.0022 179.9972 0.013 179.9845 -179.9831 -0.0115 -179.9889 0.0062 0.0072 -179.9977 -179.9856 -0.0015 0.0448 -179.9711 0.0056 179.9917 179.9748 -0.039 0.0028 -179.997 -179.9923 0.0078 -0.0005 180.0002 179.9946 -0.0047 179.979 -0.0212 -0.0065 179.9933 180.0005 0.0005 0.0012 -179.9989 0.0035 180.0002 -179.9917 0.005 -0.0012 179.9998 179.9981 -0.0009 0.0052 -180.0008 -179.9808 0.0132 -179.9988 0.0002 0.0012 -179.9998 -0.0098 179.9962 179.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.215237 0.000000 8.684855 2.151081 0.000000 7.818775 1.226435 1.219467 0.000000 3.618583 4.949758 5.090866 4.323970 0.000000 4.817360 4.767530 4.292453 3.841228 1.459460 0.000000 6.091400 3.644313 2.880627 2.571042 2.503613 1.421145 0.000000 4.152363 4.062927 4.778529 3.762589 1.422777 2.483543 2.875164 0.000000 6.381443 2.302054 2.341712 1.476066 2.850219 2.465955 1.455436 2.446217 0.000000 5.581934 2.633542 3.535299 2.419471 2.464841 2.835460 2.464496 1.430196 1.372840 0.000000 2.307740 6.313209 6.488313 5.730829 1.408731 2.510590 3.800508 2.437705 4.258345 3.744701 0.000000 5.039469 6.051172 5.228630 5.018681 2.495874 1.419649 2.448949 3.782350 3.767003 4.255067 2.923382 0.000000 3.690579 4.911801 6.005760 4.892551 2.463370 3.789818 4.297369 1.422242 3.738538 2.476640 2.812564 4.958800 0.000000 7.259131 4.249349 2.725672 3.029753 3.787832 2.441931 1.417946 4.292739 2.529156 3.773943 4.952504 2.791556 5.714981 0.000000 1.369937 6.849640 7.397963 6.487896 2.425326 3.777674 4.928598 2.787305 5.072117 4.217502 1.395631 4.318571 2.401799 6.191307 0.000000 2.472526 6.264670 7.210517 6.153860 2.846319 4.305177 5.153228 2.439446 4.884924 3.742230 2.461782 5.190605 1.378364 6.535075 1.418953 0.000000 6.388103 6.413166 5.137429 5.253305 3.768469 2.440428 2.827049 4.923857 4.281708 5.103001 4.304804 1.381438 6.201401 2.422948 5.700000 6.540424 0.000000 7.385905 5.630211 4.037140 4.412046 4.273430 2.814055 2.438486 5.126016 3.788589 4.902855 5.154121 2.413339 6.517305 1.382475 6.510314 7.119148 1.410558 0.000000 1.450122 9.078248 9.792893 8.835808 4.843605 6.148242 7.346936 5.078342 7.455580 6.484131 3.653529 6.471580 4.248771 8.582812 2.422565 2.873077 7.828818 8.791514 0.000000 6.203014 2.276926 3.821612 2.604276 3.451701 3.936368 3.465164 2.179941 2.148063 1.100944 4.615288 5.355993 2.687067 4.673567 4.838246 4.062191 6.180426 5.889058 6.920730 0.000000 2.486029 7.112420 7.012296 6.398581 2.180875 2.763504 4.176192 3.437334 4.929032 4.640475 1.090602 2.605529 3.902629 5.101887 2.150800 3.439483 3.919939 5.005362 3.935672 5.586537 0.000000 4.353108 6.937152 6.275101 5.974678 2.700645 2.171145 3.435441 4.115049 4.635098 4.884575 2.555737 1.092936 5.066482 3.884492 3.896817 5.000976 2.145694 3.406335 5.803226 5.967100 1.870677 0.000000 4.604560 4.700477 6.144567 4.954822 3.445716 4.654169 4.914179 2.172187 4.059901 2.690316 3.905261 5.915125 1.092827 6.315946 3.401149 2.144530 7.093451 7.261300 4.928534 2.433104 4.995430 6.108010 0.000000 8.236397 3.896623 1.984586 2.694944 4.680442 3.439729 2.181984 4.946284 2.775484 4.140305 5.931081 3.888720 6.348362 1.097300 7.105440 7.305671 3.412595 2.142769 9.519430 4.858926 6.158175 4.981647 6.806210 0.000000 2.767790 7.017990 8.142397 7.038606 3.931832 5.390736 6.212229 3.427165 5.847445 4.621124 3.442950 6.251594 2.146320 7.604049 2.185720 1.085559 7.610281 8.204695 2.581104 4.753907 4.329458 5.998682 2.478695 8.348331 0.000000 6.829864 7.489594 6.129486 6.317890 4.645700 3.430133 3.915899 5.892698 5.370607 6.166508 4.945883 2.151031 7.107222 3.404597 6.327191 7.308261 1.088901 2.167873 8.279624 7.251233 4.350174 2.479586 8.046813 4.302056 8.352738 0.000000 8.422067 6.284123 4.447304 5.059169 5.364101 3.904758 3.426566 6.192154 4.674110 5.875886 6.217959 3.397832 7.592398 2.147948 7.584580 8.209861 2.167308 1.090714 9.840035 6.812900 6.003141 4.301992 8.309709 2.463532 9.295408 2.488923 0.000000 2.098138 9.026648 9.866920 8.867281 5.079623 6.428165 7.547669 5.141747 7.538475 6.494613 4.021791 6.862912 4.186920 8.822993 2.741453 2.864994 8.224729 9.116889 1.093570 6.834904 4.427511 6.269070 4.740589 9.716787 2.390684 8.729692 10.176076 0.000000 2.098146 9.026594 9.867162 8.867258 5.079584 6.428125 7.547620 5.141689 7.538434 6.494560 4.021771 6.862876 4.186843 8.822921 2.741420 2.864921 8.224676 9.116816 1.093570 6.834847 4.427516 6.269051 4.740498 9.716704 2.390592 8.729645 10.175988 1.815648 0.000000 1.986829 10.055502 10.645344 9.741551 5.600050 6.795949 8.078181 6.013693 8.325705 7.437537 4.290498 6.916359 5.292165 9.236007 3.254994 3.928076 8.224979 9.301945 1.098967 7.940614 4.312632 6.116129 6.014457 10.221348 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13228 0.85938 0.94467 0.88939 0.96851 1.18141 1.30131 0.12438 0.37416 0.47175 1.13258 0.85895 0.97996 0.90530 1.37360 0.92337 1.05746 0.42774 0.17238 0.36145 1.13257 0.85896 0.97868 0.90946 1.02336 1.28594 1.05213 0.22732 0.36491 0.36555 1.15949 0.83052 0.89923 0.56577 1.00952 0.98637 0.98666 0.15970 0.07813 0.29468 1.17432 0.81367 0.75474 0.45318 0.93012 0.92619 0.76124 -0.08393 -0.11962 0.21284 1.17429 0.81372 0.75085 0.45810 0.91173 0.92912 0.78587 -0.22177 -0.12042 0.22024 1.17429 0.81377 0.75167 0.45305 0.93966 0.90050 0.78965 -0.15660 -0.12877 0.21101 1.17426 0.81378 0.75066 0.43682 0.92312 0.92156 0.79902 -0.09295 -0.48621 0.21424 1.17429 0.81376 0.75374 0.41210 0.82729 0.91040 0.86221 -0.01334 -0.15356 0.23162 1.17435 0.81385 0.75170 0.61770 0.92665 0.97069 0.72722 0.37438 0.20107 0.21618 1.17425 0.81394 0.74333 0.57103 0.91266 0.94756 0.79918 0.10554 0.20207 0.23940 1.17432 0.81397 0.75086 0.53992 0.95128 0.92066 0.76471 0.16105 0.06548 0.24021 1.17436 0.81391 0.75278 0.57106 0.92636 0.95121 0.74642 0.09691 0.18274 0.23371 1.17434 0.81394 0.75295 0.55386 0.95640 0.93563 0.73995 0.16425 0.04870 0.22948 1.17444 0.81386 0.77923 0.30710 0.82613 0.92349 0.79779 -0.07156 -0.07153 0.19650 1.17427 0.81405 0.74501 0.54160 0.95272 0.90458 0.80266 0.11679 0.06528 0.27290 1.17437 0.81406 0.75403 0.53143 0.92435 0.94954 0.75062 -0.01954 0.15562 0.23826 1.17438 0.81406 0.75429 0.53923 0.93514 0.93869 0.74762 0.09002 0.02364 0.23844 1.17432 0.81427 0.75198 0.68465 0.74493 0.93169 0.97561 0.09455 0.18567 0.18079 0.50417 0.20523 0.51484 0.23009 0.52060 0.25333 0.51686 0.22583 0.50430 0.19011 0.51791 0.22626 0.51888 0.24487 0.51788 0.24445 0.51650 0.25544 0.51650 0.25544 0.51296 0.23683 7.0021 -1.7627 -0.0020 7.2206 -97.9664 -105.5593 -112.5463 19.2792 0.0085 -0.0015 7.3909 -0.2020 -7.1890 19.2792 0.0085 -0.0015 191.6663 -50.6440 0.0174 22.5594 -30.7960 -0.0486 -8.2455 6.5669 0.0035 0.0066 -4435.3350 -1941.8993 -123.6303 310.7235 0.3067 188.7294 -0.0339 0.1355 -0.0456 -1245.2513 -885.3063 -383.9581 -0.0658 0.0540 -19.8768 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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313718 0.000000 8.852138 2.267575 0.000000 7.903752 1.297643 1.294869 0.000000 3.691692 5.027613 5.192967 4.357429 0.000000 4.908133 4.874445 4.395594 3.889291 1.469397 0.000000 6.207173 3.749743 2.954309 2.605312 2.541801 1.452284 0.000000 4.219791 4.095170 4.858788 3.765428 1.443325 2.506306 2.909425 0.000000 6.467876 2.391065 2.413894 1.489901 2.872863 2.486142 1.462526 2.458148 0.000000 5.646793 2.671212 3.609901 2.417957 2.483318 2.859238 2.492627 1.427215 1.388605 0.000000 2.367546 6.386050 6.603819 5.771292 1.418389 2.541670 3.857190 2.452411 4.289743 3.760933 0.000000 5.149609 6.171107 5.331876 5.076966 2.515682 1.427172 2.474979 3.816903 3.790843 4.286311 2.974360 0.000000 3.738121 4.914825 6.083008 4.888975 2.486135 3.817975 4.338003 1.428670 3.756021 2.476987 2.820701 5.000938 0.000000 7.386734 4.395168 2.811850 3.104240 3.834195 2.478643 1.432426 4.341226 2.561752 3.822418 5.020204 2.816441 5.769894 0.000000 1.397464 6.917459 7.526190 6.536739 2.462846 3.827590 5.003921 2.825475 5.123596 4.252665 1.408533 4.382657 2.429242 6.276857 0.000000 2.496384 6.291714 7.312966 6.174635 2.877353 4.345913 5.213526 2.463841 4.921208 3.761443 2.468842 5.246180 1.395859 6.607899 1.429460 0.000000 6.515094 6.563640 5.247343 5.336291 3.808989 2.470935 2.861543 4.977214 4.322536 5.154713 4.373593 1.399270 6.261906 2.446896 5.781926 6.614621 0.000000 7.516818 5.793017 4.141345 4.504312 4.320742 2.851457 2.468519 5.182435 3.833416 4.960575 5.225789 2.433740 6.580308 1.400801 6.597734 7.197240 1.418500 0.000000 1.468424 9.147469 9.949316 8.905507 4.921607 6.244829 7.463407 5.141856 7.536844 6.540598 3.720305 6.594221 4.291075 8.714109 2.461389 2.896791 7.969769 8.931946 0.000000 6.278960 2.234829 3.844328 2.550757 3.476262 3.953026 3.470880 2.190111 2.137334 1.093973 4.639888 5.379978 2.710695 4.696402 4.888785 4.103166 6.218175 5.925999 6.988838 0.000000 2.508547 7.221702 7.163639 6.474659 2.202312 2.821757 4.263353 3.463658 4.986761 4.676201 1.092082 2.692346 3.911016 5.203627 2.135313 3.432874 4.024087 5.112008 3.975376 5.624475 0.000000 4.480861 7.058216 6.383104 6.036316 2.732742 2.184893 3.469453 4.165816 4.668059 4.927154 2.625008 1.093181 5.128081 3.909450 3.977368 5.075631 2.147561 3.417316 5.948965 6.008732 1.975728 0.000000 4.647281 4.671684 6.205928 4.936385 3.470810 4.682988 4.950328 2.178249 4.074346 2.688542 3.916227 5.956989 1.095628 6.367672 3.428655 2.161326 7.153164 7.322897 4.960723 2.458420 5.006641 6.169775 0.000000 8.347468 4.042659 2.058457 2.769178 4.712260 3.462745 2.176461 4.977607 2.795260 4.175403 5.982705 3.905011 6.385805 1.088574 7.174977 7.361332 3.433233 2.161902 9.631401 4.865953 6.245338 4.997990 6.840740 0.000000 2.787556 7.024601 8.238794 7.051509 3.970451 5.438906 6.275981 3.452710 5.883437 4.638141 3.462749 6.318051 2.162534 7.681339 2.204435 1.093099 7.694613 8.290140 2.593478 4.792663 4.332030 6.087621 2.490448 8.406671 0.000000 6.948015 7.649793 6.250177 6.411569 4.681782 3.459274 3.956542 5.945101 5.417373 6.220370 5.008527 2.166798 7.165592 3.438932 6.400914 7.377314 1.094999 2.187086 8.416436 7.292695 4.445786 2.470242 8.105605 4.338013 8.433302 0.000000 8.561279 6.450116 4.539339 5.153782 5.415984 3.946693 3.454837 6.250834 4.718772 5.934684 6.296804 3.427638 7.658009 2.160649 7.678237 8.292421 2.184696 1.095242 9.989372 6.848174 6.119891 4.320994 8.372717 2.483490 9.385288 2.522969 0.000000 2.134726 9.077452 10.013591 8.925895 5.161094 6.528340 7.663349 5.201509 7.615019 6.544245 4.094602 6.992429 4.222447 8.955193 2.788808 2.886132 8.373079 9.262036 1.106538 6.894223 4.479433 6.424532 4.760892 9.827652 2.392108 8.876504 10.329811 0.000000 2.134726 9.076718 10.014606 8.926085 5.161087 6.528311 7.663399 5.201514 7.615094 6.544287 4.094600 6.992278 4.222453 8.955147 2.788805 2.886128 8.372884 9.261875 1.106538 6.894257 4.479440 6.424311 4.760908 9.827678 2.392100 8.876246 10.329612 1.811701 0.000000 2.048438 10.164680 10.854611 9.858172 5.728338 6.953959 8.253057 6.113128 8.453234 7.529939 4.415176 7.113253 5.353602 9.432040 3.329661 3.966766 8.443528 9.515100 1.099290 8.033986 4.424238 6.339975 6.055320 10.395900 3.687758 8.765758 10.539971 1.803946 1.803947 0.000000 0.6536406 0.2430331 0.1773675 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8233 LenP2D= 27310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.074778093881 -857.199993422126 -0.125215328245 -857.382560750690 -0.182567328564 -857.387682991927 -0.005122241237 -857.422167538626 -0.034484546700 -857.433025772099 -0.010858233472 -857.438735781444 -0.005710009345 -857.439032369047 -0.000296587603 -857.439066093076 -0.000033724029 -857.439067487386 -0.000001394310 -857.439039016899 0.000028470487 -857.439039111407 -0.000000094508 -857.439039209189 -0.000000097782 -857.439039332121 -0.000000122932 -857.439039343089 -0.000000010968 -857.439039343444 -0.000000000356 -857.439039343486 -0.000000000042 -857.439039343509 -0.000000000023 -857.439039343514 -0.000000000005 -857.439039344 19 8.545160042688e+02 -4.642769362349e+03 1.609521517247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75485053e+00 -6.93501413e-01 -7.85810830e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007349293 -0.008919741 -0.000000297 0.007881754 0.093482799 -0.000079240 -0.086603294 -0.045898364 0.000059435 0.064910822 -0.027427790 0.000073198 -0.002134913 -0.009898214 0.000000230 0.012022017 -0.003264611 0.000001512 -0.009642757 0.010278330 0.000001406 -0.005514851 0.009831912 0.000002762 0.003300060 -0.013583187 -0.000044806 0.011469564 0.013545343 -0.000007757 -0.008970145 0.001092265 0.000000696 0.011135024 0.002201521 0.000000167 -0.010325299 0.008803281 0.000001615 -0.019027301 0.005654199 -0.000008726 -0.004537673 -0.005597544 0.000000928 0.009479015 -0.002444939 -0.000001571 -0.004461254 -0.011096423 0.000001988 -0.003346654 -0.011152670 -0.000003484 0.003354284 -0.013791314 0.000000335 -0.002321133 -0.004855035 -0.000000130 0.004528259 0.001172872 -0.000000492 -0.001790023 -0.002012850 -0.000000318 -0.000591462 0.001944311 0.000000815 0.007194537 -0.002997011 0.000002859 0.004261653 0.003129394 -0.000000378 0.001015072 -0.004330304 -0.000000289 -0.002979632 -0.000993047 -0.000000003 0.003860082 0.006092565 0.004960159 0.003858940 0.006092074 -0.004960609 0.006626015 0.004942179 -0.000000002 0.093482799 0.017133348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.457485364051 -857.457565760416 -0.000080396365 -857.457488186013 0.000077574402 -857.457568380026 -0.000080194013 -857.457595431764 -0.000027051738 -857.457579522115 0.000015909649 -857.457579200399 0.000000321716 -857.457579789900 -0.000000589500 -857.457579761780 0.000000028120 -857.457579906429 -0.000000144649 -857.457579921701 -0.000000015272 -857.457579921877 -0.000000000176 -857.457579921919 -0.000000000042 -857.457579921923 -0.000000000004 -857.457579922 14 8.534156440268e+02 -4.604814333342e+03 1.591266835464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85935 0.94622 0.90058 0.95550 1.17223 1.30063 0.13955 0.37613 0.47527 1.13275 0.85884 0.98931 0.92798 1.36197 0.87186 1.05696 0.44535 0.19206 0.38077 1.13274 0.85885 0.98827 0.93334 0.96885 1.27836 1.04606 0.24073 0.39222 0.38365 1.15968 0.83046 0.89297 0.65674 0.97759 0.95847 0.96460 0.14937 0.08015 0.31448 1.17436 0.81371 0.75308 0.47996 0.92164 0.91738 0.75931 -0.08949 -0.12918 0.21367 1.17434 0.81376 0.74885 0.49010 0.89927 0.92166 0.78229 -0.22144 -0.12192 0.22405 1.17434 0.81381 0.75031 0.47846 0.92741 0.88989 0.78596 -0.17124 -0.14248 0.21497 1.17429 0.81380 0.75035 0.45036 0.92197 0.91475 0.79366 -0.08978 -0.47314 0.21614 1.17435 0.81379 0.75316 0.43771 0.82018 0.89909 0.85522 -0.02462 -0.16197 0.23086 1.17436 0.81385 0.75312 0.62403 0.92230 0.97466 0.72240 0.36039 0.19694 0.21700 1.17427 0.81397 0.74308 0.57991 0.90478 0.94615 0.79613 0.09747 0.20288 0.24334 1.17435 0.81399 0.75074 0.55561 0.94661 0.91554 0.76004 0.16228 0.06596 0.24290 1.17438 0.81392 0.75273 0.58333 0.91917 0.94811 0.74237 0.10006 0.17932 0.23562 1.17437 0.81396 0.75422 0.56332 0.95181 0.92779 0.73655 0.16260 0.06508 0.23158 1.17448 0.81390 0.77731 0.33128 0.81468 0.91479 0.79265 -0.07111 -0.07367 0.19943 1.17431 0.81407 0.74515 0.55573 0.94531 0.89958 0.79454 0.11617 0.06147 0.27438 1.17440 0.81409 0.75423 0.53997 0.91646 0.94430 0.74718 -0.01970 0.15019 0.24082 1.17441 0.81409 0.75483 0.54603 0.93277 0.92947 0.74307 0.08536 0.02273 0.24073 1.17435 0.81431 0.74911 0.69071 0.75006 0.91687 0.96802 0.10089 0.18556 0.18505 0.50526 0.19820 0.51361 0.23119 0.51963 0.25017 0.51514 0.22808 0.50770 0.18410 0.51459 0.23343 0.51571 0.25058 0.51532 0.24900 0.51137 0.26174 0.51137 0.26174 0.51220 0.23548 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 27 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.257806 -0.217847 -0.223069 0.015494 0.185564 0.289057 0.278568 0.527577 0.202228 -0.759055 -0.501976 -0.388017 -0.449013 -0.381288 0.326254 -0.380703 -0.261952 -0.243495 -0.534925 0.296545 0.255198 0.230201 0.256784 0.308199 0.251980 0.233706 0.235684 0.226892 0.226892 0.252324 0.00000 2.93525507e+00 -8.41680461e-01 -5.67026505e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4607 -2.1393 -0.0014 7.7613 -98.3690 -106.0857 -113.3505 21.6994 0.0149 0.0158 7.5660 -0.1506 -7.4154 21.6994 0.0149 0.0158 211.7040 -57.3499 0.0078 25.7362 -34.2071 -0.1099 -7.1454 6.5036 0.0589 -0.0297 -4483.1303 -2009.3511 -125.1838 361.0059 0.7127 209.0545 0.3022 0.2002 0.0199 -1291.3020 -915.1923 -397.2896 0.0035 -0.0870 -18.9053 0 -857.4575799 6.846E-9 3.328E-4 5.62517,-0.1120036,-5.5131664,16.1330052,0.0110734,0.0117507 C01 [X(C15H11N1O3)] 2.9352551 -0.8416805 -0.000567 @ -0.000268511 0.000156979 0.000000278 -0.000670420 -0.000671920 0.000026876 0.000575055 0.000398041 0.000026619 0.000780232 -0.000322458 -0.000078864 -0.000089029 0.000002193 0.000000933 -0.000170746 -0.000028545 -0.000000878 0.000611537 -0.000231472 0.000002170 -0.000116021 0.000069498 -0.000000670 -0.001952066 0.001408128 0.000022285 0.000778484 -0.000169469 -0.000000193 -0.000027049 -0.000323716 -0.000000458 0.000211454 -0.000051520 0.000000608 -0.000020451 -0.000015092 0.000002062 -0.000142824 0.000198059 -0.000002025 0.000442281 -0.000071017 -0.000000430 0.000215213 -0.000119118 -0.000000456 0.000168148 -0.000076839 -0.000001371 -0.000289935 0.000028629 0.000002493 -0.000244428 0.000292228 -0.000000005 0.000058174 -0.000174702 0.000001621 -0.000088890 -0.000062332 0.000000470 0.000127430 -0.000001774 -0.000000348 -0.000057550 0.000041142 -0.000000294 0.000041340 -0.000072544 0.000001458 0.000164801 -0.000017145 -0.000000305 0.000009658 -0.000032516 -0.000000689 0.000013687 -0.000039340 -0.000000863 -0.000003503 -0.000038598 0.000022780 -0.000003444 -0.000038654 -0.000022748 -0.000052625 -0.000036125 -0.000000054 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000263254 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30863.inp" -scrdir="/scratch/" chk=000263254-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 000263254 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 16 16 16 14 12 12 12 12 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 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 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 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| 0.001955 0.000332 0.073248 0.010471 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.417084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.6742904407 212 500 212 66 66 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 30 30 30 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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313718 0.000000 8.852138 2.267575 0.000000 7.903752 1.297642 1.294870 0.000000 3.691692 5.027613 5.192968 4.357430 0.000000 4.908133 4.874444 4.395593 3.889291 1.469397 0.000000 6.207174 3.749742 2.954308 2.605312 2.541802 1.452284 0.000000 4.219792 4.095170 4.858788 3.765428 1.443326 2.506306 2.909425 0.000000 6.467876 2.391065 2.413894 1.489901 2.872863 2.486142 1.462526 2.458148 0.000000 5.646794 2.671211 3.609901 2.417957 2.483318 2.859238 2.492627 1.427214 1.388605 0.000000 2.367546 6.386049 6.603819 5.771293 1.418389 2.541671 3.857190 2.452412 4.289743 3.760934 0.000000 5.149609 6.171107 5.331875 5.076967 2.515682 1.427172 2.474980 3.816903 3.790844 4.286311 2.974360 0.000000 3.738120 4.914825 6.083008 4.888975 2.486135 3.817974 4.338003 1.428670 3.756021 2.476987 2.820700 5.000938 0.000000 7.386735 4.395168 2.811850 3.104240 3.834195 2.478643 1.432425 4.341226 2.561752 3.822418 5.020205 2.816441 5.769894 0.000000 1.397465 6.917459 7.526190 6.536739 2.462845 3.827591 5.003921 2.825475 5.123596 4.252665 1.408533 4.382657 2.429242 6.276857 0.000000 2.496384 6.291714 7.312966 6.174636 2.877353 4.345913 5.213526 2.463841 4.921208 3.761444 2.468841 5.246180 1.395860 6.607899 1.429459 0.000000 6.515095 6.563640 5.247342 5.336291 3.808989 2.470935 2.861543 4.977214 4.322536 5.154713 4.373594 1.399270 6.261906 2.446896 5.781926 6.614621 0.000000 7.516818 5.793016 4.141345 4.504312 4.320742 2.851456 2.468520 5.182435 3.833417 4.960575 5.225789 2.433739 6.580308 1.400802 6.597733 7.197239 1.418499 0.000000 1.468424 9.147468 9.949316 8.905508 4.921607 6.244829 7.463407 5.141856 7.536844 6.540598 3.720304 6.594220 4.291075 8.714109 2.461389 2.896790 7.969769 8.931946 0.000000 6.278960 2.234829 3.844329 2.550757 3.476263 3.953025 3.470880 2.190110 2.137334 1.093973 4.639888 5.379978 2.710695 4.696403 4.888785 4.103166 6.218175 5.925999 6.988838 0.000000 2.508547 7.221702 7.163639 6.474660 2.202312 2.821758 4.263354 3.463659 4.986762 4.676202 1.092082 2.692346 3.911016 5.203628 2.135313 3.432874 4.024087 5.112008 3.975376 5.624475 0.000000 4.480862 7.058215 6.383104 6.036317 2.732741 2.184893 3.469454 4.165816 4.668059 4.927154 2.625009 1.093181 5.128081 3.909450 3.977369 5.075631 2.147561 3.417315 5.948965 6.008732 1.975728 0.000000 4.647281 4.671685 6.205929 4.936386 3.470811 4.682988 4.950328 2.178249 4.074346 2.688542 3.916227 5.956990 1.095628 6.367672 3.428654 2.161326 7.153165 7.322897 4.960723 2.458421 5.006641 6.169775 0.000000 8.347468 4.042659 2.058456 2.769179 4.712261 3.462745 2.176461 4.977608 2.795260 4.175403 5.982706 3.905012 6.385805 1.088574 7.174978 7.361332 3.433233 2.161903 9.631401 4.865953 6.245339 4.997990 6.840741 0.000000 2.787556 7.024600 8.238794 7.051509 3.970451 5.438906 6.275981 3.452710 5.883437 4.638141 3.462749 6.318052 2.162534 7.681339 2.204435 1.093099 7.694613 8.290140 2.593478 4.792663 4.332030 6.087621 2.490448 8.406672 0.000000 6.948015 7.649793 6.250176 6.411570 4.681782 3.459275 3.956543 5.945101 5.417374 6.220370 5.008527 2.166798 7.165592 3.438932 6.400914 7.377314 1.095000 2.187085 8.416436 7.292695 4.445786 2.470242 8.105605 4.338013 8.433302 0.000000 8.561279 6.450115 4.539339 5.153782 5.415984 3.946693 3.454837 6.250834 4.718773 5.934684 6.296804 3.427637 7.658009 2.160649 7.678237 8.292421 2.184696 1.095243 9.989371 6.848174 6.119891 4.320994 8.372718 2.483490 9.385288 2.522969 0.000000 2.134726 9.077451 10.013590 8.925895 5.161094 6.528340 7.663349 5.201509 7.615019 6.544245 4.094601 6.992429 4.222446 8.955193 2.788807 2.886132 8.373079 9.262036 1.106538 6.894222 4.479432 6.424532 4.760891 9.827652 2.392107 8.876503 10.329811 0.000000 2.134726 9.076718 10.014606 8.926086 5.161087 6.528312 7.663399 5.201515 7.615094 6.544287 4.094600 6.992279 4.222453 8.955147 2.788806 2.886127 8.372885 9.261875 1.106538 6.894257 4.479440 6.424311 4.760908 9.827679 2.392100 8.876246 10.329612 1.811701 0.000000 2.048437 10.164679 10.854611 9.858172 5.728337 6.953959 8.253057 6.113128 8.453233 7.529939 4.415175 7.113252 5.353602 9.432040 3.329661 3.966765 8.443528 9.515099 1.099290 8.033986 4.424237 6.339974 6.055320 10.395900 3.687758 8.765758 10.539971 1.803946 1.803947 0.000000 C15H11NO3 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 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,12,14,13,16,10,11,8,15,6,7,5,9,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s6;s5;s4s7;s8s9;s5;s6;s8;s7;s1s11;s13s15;s12;s14s17;s1;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6536406 0.2430331 0.1773675 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= 9316 NPrTT= 48637 LenC2= 8233 LenP2D= 27310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.080151731552 -857.194987675547 -0.114835943995 -857.376135658683 -0.181147983137 -855.773241324728 1.602894333955 -857.310927603844 -1.537686279116 -857.426153588000 -0.115225984156 -857.443555874382 -0.017402286382 -857.454117845823 -0.010561971440 -857.457157727999 -0.003039882176 -857.457415443988 -0.000257715990 -857.457426023087 -0.000010579098 -857.457428573395 -0.000002550308 -857.457568031408 -0.000139458013 -857.457568161954 -0.000000130546 -857.457568247620 -0.000000085666 -857.457568359489 -0.000000111869 -857.457568391468 -0.000000031979 -857.457568401655 -0.000000010187 -857.457568401868 -0.000000000213 -857.457568401921 -0.000000000053 -857.457568401926 -0.000000000005 -857.457568402 21 8.534157781133e+02 -4.604814676872e+03 1.591267039917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735067. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 1.79D+03 3.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 5.70D+02 6.54D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 2.79D+00 1.70D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.81D-03 5.15D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 4.61D-07 5.58D-05. 19 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 4.13D-11 8.21D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 1.51D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.043 -12.300 224.718 0.041 -0.038 72.255 823.565 -19.228 535.095 0.245 -0.302 109.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.900S Tue Mar 6 19:35:59 2018 -18.81719 -18.78828 -18.78508 -14.20012 -9.99249 -9.97096 -9.97032 -9.94533 -9.94329 -9.93846 -9.93767 -9.93478 -9.93434 -9.93291 -9.92312 -9.91885 -9.91835 -9.91617 -9.90961 -1.09537 -0.99296 -0.93815 -0.82738 -0.79142 -0.77044 -0.72831 -0.71995 -0.68778 -0.68026 -0.66519 -0.62337 -0.59368 -0.57782 -0.55556 -0.54173 -0.50508 -0.49390 -0.48241 -0.47117 -0.45578 -0.45044 -0.44580 -0.43378 -0.42925 -0.41547 -0.41094 -0.40173 -0.39492 -0.38505 -0.37940 -0.37810 -0.35543 -0.34913 -0.34719 -0.31833 -0.31602 -0.31449 -0.30026 -0.28577 -0.27393 -0.25737 -0.24514 -0.23895 -0.22348 -0.22243 -0.20557 -0.13093 -0.08484 -0.07202 -0.04294 -0.01958 0.02238 0.02315 0.05989 0.07192 0.07208 0.07714 0.09379 0.11178 0.12353 0.12593 0.13132 0.13581 0.13774 0.15118 0.15142 0.15989 0.16945 0.17481 0.18687 0.19843 0.20151 0.20691 0.21249 0.21475 0.21537 0.24162 0.24508 0.24867 0.26614 0.27098 0.27191 0.27309 0.28427 0.28604 0.30379 0.30711 0.30910 0.31527 0.31962 0.32218 0.32913 0.34595 0.34790 0.35948 0.36240 0.36455 0.36936 0.36958 0.37077 0.37719 0.38956 0.40283 0.40648 0.40793 0.40888 0.42440 0.43680 0.44251 0.45970 0.46074 0.47460 0.48562 0.48843 0.50836 0.51724 0.53791 0.54172 0.56219 0.56261 0.57943 0.59491 0.60174 0.60366 0.61082 0.62433 0.63857 0.65701 0.67581 0.69247 0.69387 0.70374 0.73133 0.74257 0.76888 0.77066 0.77915 0.80392 0.81181 0.83763 0.84958 0.89920 0.90581 0.91951 0.95691 0.96047 0.96950 0.98811 0.99451 0.99932 1.02803 1.03731 1.05851 1.07393 1.07930 1.09393 1.12437 1.13759 1.17236 1.18522 1.19237 1.23580 1.24356 1.31568 1.34183 1.36265 1.38972 1.40217 1.44660 1.49729 1.59307 1.76409 1.78673 22.22088 22.43957 22.48142 22.49316 22.54448 22.57485 22.59699 22.62326 22.67210 22.69386 22.70866 22.74362 22.75493 22.76682 22.79217 31.35603 41.46880 41.53502 41.57623 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 27 28 29 30 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.257793 -0.217842 -0.223071 0.015483 0.185716 0.289105 0.278828 0.527512 0.202138 -0.759189 -0.501984 -0.387978 -0.449016 -0.381417 0.326154 -0.380649 -0.261973 -0.243526 -0.534969 0.296567 0.255201 0.230184 0.256784 0.308216 0.251989 0.233710 0.235681 0.226908 0.226908 0.252324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.257793 -0.217842 -0.223071 0.015483 0.185716 0.289105 0.278828 0.527512 0.202138 -0.462622 -0.246783 -0.157794 -0.192233 -0.073201 0.326154 -0.128660 -0.028262 -0.007846 0.171171 0.00000 2.96677138e+00 7.22328419e-01 5.66441678e-04 3.42042619e+02 -1.23003512e+01 2.24717985e+02 4.05655530e-02 -3.80432166e-02 7.22552461e+01 -12.8875 -8.3735 -0.0009 -0.0007 0.0003 7.0477 7.1319 47.3866 72.9225 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 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|A|A|A|A|A|A|A|A|A|A|A|A -10.3277 47.3426 72.8958 100.6494 128.4081 142.6656 186.7814 228.7608 230.7228 250.8359 261.6937 289.3497 353.0498 378.7270 398.2055 422.9776 431.1446 436.5168 499.5225 509.4110 552.6613 562.9909 599.0301 624.9367 628.5018 689.0697 703.2775 714.1977 745.2969 747.3410 769.8577 801.0601 805.4603 824.1974 881.2469 890.8836 899.4822 943.1411 955.0406 973.6903 981.4744 986.1107 1007.4761 1022.9866 1052.9885 1106.8046 1110.3041 1145.0011 1158.6193 1175.2752 1179.8618 1189.0266 1207.4383 1245.6790 1265.2953 1282.0289 1308.4444 1340.4217 1369.2079 1399.7092 1412.3118 1428.0440 1439.2377 1448.2344 1454.3624 1467.8754 1470.6023 1511.4084 1523.1029 1568.6630 1602.2482 1618.7868 1630.3419 2969.0031 3061.6414 3132.8022 3135.9439 3138.0569 3152.6244 3164.6026 3168.4798 3171.6317 3180.2296 3216.1583 14.5484 5.2447 3.6878 3.6671 4.6957 4.8603 1.9134 7.7487 1.7319 3.8885 3.8136 9.8079 5.9997 8.0737 7.2246 3.2367 6.2859 3.1865 5.6881 2.8401 5.2392 4.2765 6.9358 6.8453 3.4579 6.4380 6.5182 8.4854 6.3220 2.8395 1.7770 1.5734 6.0019 1.7322 6.2872 1.4491 2.1914 1.3464 6.3866 1.3819 1.5400 8.9431 1.3346 2.8833 2.1448 2.3273 1.2562 1.3943 1.5228 2.1781 1.8798 1.4104 2.4612 1.8003 2.3936 1.6481 2.1671 5.9597 5.4699 3.1913 3.8458 1.8818 1.9890 2.4578 3.1866 1.0500 1.0756 3.6448 4.3647 7.3476 6.8590 6.4299 6.7536 1.0326 1.1045 1.0997 1.0861 1.0897 1.0916 1.0913 1.0981 1.0954 1.0903 1.0930 0.0009 0.0069 0.0115 0.0219 0.0456 0.0583 0.0393 0.2389 0.0543 0.1441 0.1539 0.4838 0.4406 0.6823 0.6750 0.3412 0.6884 0.3577 0.8362 0.4342 0.9428 0.7986 1.4664 1.5751 0.8048 1.8010 1.8995 2.5501 2.0690 0.9344 0.6205 0.5948 2.2942 0.6933 2.8767 0.6776 1.0446 0.7056 3.4322 0.7719 0.8741 5.1238 0.7981 1.7778 1.4011 1.6798 0.9124 1.0770 1.2044 1.7726 1.5418 1.1748 2.1141 1.6459 2.2578 1.5960 2.1859 6.3089 6.0418 3.6838 4.5195 2.2611 2.4274 3.0372 3.9712 1.3330 1.3705 4.9056 5.9657 10.6526 10.3746 9.9274 10.5766 5.3631 6.1001 6.3591 6.2932 6.3224 6.3924 6.4394 6.4950 6.4919 6.4970 6.6611 0.0702 0.4056 7.5277 2.0110 0.4892 1.6355 0.0138 3.3482 0.0732 0.7343 3.4988 0.2911 3.1274 1.9570 0.6454 6.7672 1.1076 4.6765 1.4442 2.5997 33.7391 6.6492 0.8611 3.4404 8.4878 0.2511 0.9427 6.5336 1.9846 18.0657 54.7945 1.7053 17.5564 55.0528 0.6879 9.9567 10.7261 8.6232 50.7442 1.1300 22.6000 53.3610 1.3032 16.8780 10.0926 0.8608 0.1257 31.6265 355.6313 357.8764 149.4455 90.3320 83.8813 5.8588 10.9228 69.9368 10.9801 108.2483 10.6665 27.6978 0.7719 63.5157 6.3735 0.9002 37.5756 15.0237 42.5043 60.5685 77.6697 11.5420 0.8699 54.4905 277.7158 89.0255 41.2261 22.4868 3.3218 3.0734 16.4303 2.8139 15.6172 14.6737 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