Gaussian 09 GINC-KIMIK2021 CBGUSER 000221822 EM64L-G09RevD.01 1-Dec-2017 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 269.59639999999985 0 1 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3531.inp" -scrdir="/scratch/" chk=000221822.chk nprocshared=4 mem=7GB #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 000221822 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 15 16 16 17 17 18 18 19 15 13 14 14 6 6 10 8 9 14 11 20 12 21 11 12 22 23 15 16 17 18 24 19 25 19 26 27 1.7141 1.3948 1.3907 1.2022 1.2187 1.2186 1.4894 1.4045 1.4025 1.4906 1.3952 1.0956 1.3966 1.0986 1.402 1.401 1.0965 1.0966 1.4092 1.3945 1.3937 1.4 1.094 1.4008 1.0912 1.3979 1.0911 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 8 8 9 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 2 2 15 2 2 3 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 2 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 14 5 10 10 9 14 14 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 15 16 16 3 7 7 13 17 17 18 24 24 19 25 25 19 26 26 18 27 27 124.2526 125.277 117.3462 117.3768 120.9772 117.6298 121.3929 119.6618 119.9021 120.4361 119.6198 119.8962 120.484 119.0692 119.1435 121.7873 118.9538 120.9839 120.0624 119.0001 120.8977 120.1021 112.2603 126.3828 121.357 123.5651 107.6174 128.8175 119.7307 120.5222 119.7471 118.2755 121.0165 120.708 119.2888 120.071 120.6402 120.8756 119.2027 119.9217 120.456 119.5309 120.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 4 4 5 5 9 9 14 14 8 8 14 14 8 8 9 9 7 7 20 20 7 7 21 21 6 6 12 12 6 6 11 11 2 2 16 16 2 2 15 15 1 1 13 13 13 13 24 24 15 15 25 25 16 16 26 26 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 14 14 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 16 3 7 11 12 11 12 11 20 11 20 12 21 12 21 2 3 2 3 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 1 17 1 17 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27 -179.9894 0.0125 0.0081 -179.9932 0.127 -179.8731 -179.8735 0.1265 0.0 -179.9993 -179.9995 0.0012 -0.001 179.9996 179.9985 -0.001 -179.9989 -0.0002 0.0017 -179.9997 0.0009 -179.9962 -179.9998 0.0031 0.001 -179.9956 -179.9995 0.0039 179.9991 -0.0038 -0.0009 179.9963 179.9999 -0.0034 -0.0001 179.9965 0.0066 -179.9938 -179.9952 0.0045 179.9928 -0.0094 -0.0051 179.9926 179.9987 -0.0005 -0.0009 179.9998 0.0023 -179.9979 -179.9954 0.0043 -0.0019 179.9979 179.9974 -0.0029 0.0012 -179.9986 -179.9986 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 9045 NPrTT= 46782 LenC2= 7554 LenP2D= 24596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00491 0.00879 0.01600 0.01713 0.01744 0.01807 0.02016 0.02038 0.02049 0.02075 0.02076 0.02085 0.02094 0.02097 0.02102 0.02103 0.02105 0.02111 0.02117 0.02124 0.02131 0.02139 0.06127 0.09584 0.14982 0.15810 0.15987 0.16000 0.16000 0.16001 0.16003 0.16015 0.17270 0.21985 0.22006 0.22101 0.22812 0.23600 0.24789 0.24876 0.24995 0.25000 0.25000 0.25064 0.25458 0.27465 0.29386 0.31794 0.33817 0.34059 0.34069 0.34172 0.34220 0.34666 0.34687 0.34870 0.35956 0.41167 0.41569 0.41716 0.42441 0.44198 0.44778 0.45281 0.45612 0.45721 0.45835 0.46016 0.46618 0.47100 0.47397 0.64986 0.74155 0.95989 1.02382 RFO step: Lambda=-1.41608254D-08. 1 2 0.00043258 0.00000011 0.00000015 0.00000014 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 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 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 3.43409 2.67502 2.65984 2.36343 2.43828 2.43801 2.81374 2.68347 2.68400 2.82310 2.65659 2.06793 2.65924 2.06499 2.66913 2.66835 2.06493 2.06509 2.67930 2.67662 2.65549 2.66916 2.06027 2.67239 2.06686 2.66837 2.06861 2.06813 2.19762 2.16893 2.05702 2.05724 2.10021 2.05007 2.13290 2.09879 2.07311 2.11129 2.09255 2.08424 2.10640 2.07320 2.07287 2.13711 2.06629 2.12955 2.08734 2.07142 2.12602 2.08575 1.99983 2.19578 2.08757 2.18114 1.91733 2.18471 2.09198 2.07865 2.11255 2.08074 2.08757 2.11487 2.08276 2.08788 2.11254 2.11016 2.07615 2.09688 2.09259 2.08651 2.10409 -3.13648 0.00541 -0.00168 3.13950 -0.00055 3.14089 3.14126 -0.00048 -0.00030 3.14139 3.14075 -0.00074 0.00014 -3.14159 -3.14088 0.00057 -3.13826 0.00292 0.00278 -3.13923 0.00019 -3.14123 -3.14150 0.00026 0.00010 3.14154 -3.14134 0.00009 3.14150 -0.00025 0.00006 3.14149 3.14153 0.00010 -0.00021 3.14154 0.00089 -3.14125 -3.14098 0.00007 3.14142 -0.00025 0.00014 -3.14153 3.14094 -0.00041 -0.00011 -3.14146 -0.00030 3.14146 3.14137 -0.00005 -0.00005 3.14153 3.14129 -0.00031 0.00026 -3.14132 -3.14151 0.00009 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00000 -0.00011 -0.00011 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00003 0.00003 -0.00010 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00010 -0.00009 -0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00059 0.00067 -0.00019 -0.00016 -0.00023 -0.00023 -0.00029 -0.00029 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00012 0.00015 0.00011 0.00014 0.00003 -0.00005 -0.00002 -0.00009 0.00003 -0.00003 0.00001 -0.00006 -0.00003 0.00005 -0.00003 0.00005 0.00000 0.00006 0.00000 0.00006 0.00008 0.00007 0.00000 -0.00001 -0.00009 -0.00015 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00002 -0.00008 0.00004 0.00000 0.00000 -0.00010 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00010 -0.00010 0.00000 0.00007 -0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00062 0.00071 -0.00020 -0.00016 -0.00034 -0.00034 -0.00036 -0.00036 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00016 0.00019 0.00015 0.00019 0.00002 -0.00005 -0.00002 -0.00009 0.00003 -0.00004 0.00001 -0.00006 -0.00002 0.00005 -0.00002 0.00005 0.00000 0.00006 0.00000 0.00006 0.00008 0.00008 0.00000 -0.00001 -0.00009 -0.00015 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 3.43405 2.67501 2.65976 2.36348 2.43829 2.43802 2.81364 2.68345 2.68399 2.82309 2.65659 2.06793 2.65923 2.06500 2.66914 2.66836 2.06493 2.06509 2.67934 2.67663 2.65547 2.66914 2.06028 2.67236 2.06687 2.66838 2.06860 2.06813 2.19765 2.16895 2.05701 2.05722 2.10019 2.05012 2.13287 2.09879 2.07313 2.11127 2.09256 2.08424 2.10639 2.07323 2.07289 2.13707 2.06632 2.12953 2.08733 2.07144 2.12601 2.08573 1.99993 2.19568 2.08757 2.18122 1.91729 2.18468 2.09198 2.07869 2.11252 2.08075 2.08753 2.11490 2.08279 2.08785 2.11254 2.11014 2.07615 2.09690 2.09259 2.08650 2.10409 -3.13586 0.00611 -0.00188 3.13934 -0.00089 3.14055 3.14091 -0.00084 -0.00029 3.14143 3.14075 -0.00071 0.00012 3.14159 -3.14090 0.00057 -3.13810 0.00311 0.00293 -3.13904 0.00021 -3.14129 -3.14152 0.00017 0.00013 3.14150 -3.14134 0.00003 3.14148 -0.00021 0.00004 3.14154 3.14153 0.00016 -0.00022 -3.14159 0.00098 -3.14117 -3.14097 0.00006 3.14133 -0.00040 0.00014 -3.14159 3.14094 -0.00041 -0.00010 -3.14145 -0.00031 3.14145 3.14143 0.00000 -0.00006 3.14153 3.14129 -0.00030 0.00027 -3.14132 -3.14149 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001634 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.002035e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 15 16 16 17 17 18 18 19 15 13 14 14 6 6 10 8 9 14 11 20 12 21 11 12 22 23 15 16 17 18 24 19 25 19 26 27 1.8172 1.4156 1.4075 1.2507 1.2903 1.2901 1.489 1.42 1.4203 1.4939 1.4058 1.0943 1.4072 1.0927 1.4124 1.412 1.0927 1.0928 1.4178 1.4164 1.4052 1.4125 1.0902 1.4142 1.0937 1.412 1.0947 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 4 4 5 8 8 9 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 2 2 15 2 2 3 1 1 13 13 13 18 15 15 19 16 16 19 17 17 18 2 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 14 5 10 10 9 14 14 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 15 16 16 3 7 7 13 17 17 18 24 24 19 25 25 19 26 26 18 27 27 125.9146 124.2706 117.8583 117.8711 120.333 117.4606 122.2064 120.2517 118.7804 120.968 119.8942 119.4181 120.6877 118.7855 118.7669 122.4477 118.3899 122.0141 119.596 118.6836 121.8118 119.5046 114.5819 125.8092 119.6089 124.9704 109.8552 125.1744 119.8617 119.098 121.0403 119.2177 119.609 121.1733 119.3336 119.6265 121.0398 120.903 118.9546 120.1424 119.8964 119.5484 120.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 14 13 13 4 4 5 5 9 9 14 14 8 8 14 14 8 8 9 9 7 7 20 20 7 7 21 21 6 6 12 12 6 6 11 11 2 2 16 16 2 2 15 15 1 1 13 13 13 13 24 24 15 15 25 25 16 16 26 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 14 14 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 16 3 7 11 12 11 12 11 20 11 20 12 21 12 21 2 3 2 3 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 1 17 1 17 18 24 18 24 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 -179.7072 0.3097 -0.0961 179.8801 -0.0315 179.96 179.9812 -0.0273 -0.017 179.9884 179.9519 -0.0427 0.0083 180.0002 -179.9591 0.0327 -179.8089 0.1673 0.1594 -179.8644 0.011 -179.9795 -179.9945 0.0149 0.006 179.9968 -179.9858 0.0051 179.9947 -0.0145 0.0036 179.9944 179.9967 0.0057 -0.0122 -180.0032 0.0512 -179.9804 -179.9646 0.0039 179.9902 -0.0142 0.0079 -179.9965 179.9623 -0.0235 -0.0064 -179.9923 -0.0173 179.9926 179.9872 -0.0029 -0.0029 179.9965 179.9828 -0.0178 0.0148 -179.9846 -179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794600 0.000000 5.062189 2.286481 0.000000 8.633761 7.166717 7.030234 0.000000 7.550957 6.775897 7.335624 2.164606 0.000000 7.559248 6.339695 6.548706 1.218725 1.218554 0.000000 4.573693 2.326099 2.431789 4.938234 4.938975 4.258461 0.000000 5.977585 3.629308 2.911785 4.128101 4.726240 3.769658 1.404461 0.000000 3.990982 2.645164 3.660894 4.726967 4.131005 3.771190 1.402466 2.442751 0.000000 6.351852 4.888930 5.082363 2.317640 2.317872 1.489449 2.769012 2.409643 2.410511 0.000000 6.750497 4.745502 4.304681 2.734231 3.575321 2.492673 2.420467 1.395232 2.816795 1.402043 0.000000 5.071598 4.041656 4.844945 3.574882 2.735733 2.492719 2.419436 2.815632 1.396634 1.400983 2.449055 0.000000 2.705508 1.394766 2.844423 8.558103 8.139981 7.732616 3.677448 4.900949 4.013272 6.283688 6.093728 5.404634 0.000000 4.148963 1.390710 1.202173 6.391895 6.409441 5.748437 1.490587 2.477113 2.523224 4.259066 3.765508 3.796714 2.462306 0.000000 1.714126 2.328134 4.221195 9.261007 8.528587 8.311851 4.609142 5.950609 4.546533 6.944588 7.003422 5.855042 1.409167 3.656738 0.000000 4.011059 2.489503 2.793989 9.385757 9.214267 8.679019 4.450927 5.447005 5.101935 7.196091 6.768137 6.493930 1.394537 3.004842 2.444520 0.000000 2.703147 3.628475 5.224433 10.651665 9.907048 9.705335 5.946627 7.252742 5.940025 8.336085 8.357266 7.245336 2.424227 4.868059 1.393653 2.826397 0.000000 4.505151 3.724765 4.157855 10.760719 10.500161 10.020244 5.822487 6.846536 6.369863 8.545157 8.161906 7.766411 2.398870 4.396487 2.791193 1.400033 2.429303 0.000000 3.997593 4.164912 5.191267 11.331460 10.810661 10.478471 6.452090 7.632599 6.722622 9.045974 8.862970 8.091523 2.778145 5.158679 2.411376 2.433683 1.400829 1.397880 0.000000 6.613794 4.013511 2.615643 4.806364 5.699332 4.657188 2.169558 1.095589 3.431328 3.409765 2.166955 3.911129 5.110955 2.667808 6.319999 5.376913 7.529386 6.760473 7.712280 0.000000 2.938520 2.273288 3.947301 5.703107 4.811911 4.661519 2.170172 3.434388 1.098572 3.413393 3.915275 2.171207 3.478121 2.745196 3.716683 4.739357 5.097704 5.876706 6.026459 4.331564 0.000000 7.838427 5.740164 4.997206 2.423857 3.905905 2.698179 3.422791 2.173534 3.913178 2.169883 1.096533 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41.49667 41.53416 41.58408 217.80684 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72519 -18.84045 -18.80804 -18.80797 -18.79311 -14.23219 -10.06150 -9.99633 -9.98437 -9.97746 -9.95821 -9.94813 -9.94720 -9.94598 -9.94372 -9.93165 -9.92603 -9.92593 -9.92510 -9.20631 -7.03181 -7.01817 -7.01738 -1.18419 -1.06628 -1.01472 -0.99376 -0.84947 -0.83788 -0.79124 -0.76921 -0.72538 -0.71800 -0.69252 -0.67156 -0.62561 -0.59078 -0.57756 -0.55714 -0.53999 -0.51857 -0.51342 -0.49738 -0.47201 -0.46991 -0.45633 -0.45163 -0.43962 -0.43366 -0.42864 -0.41808 -0.41441 -0.40642 -0.38919 -0.38648 -0.36593 -0.36593 -0.34754 -0.34084 -0.33078 -0.32864 -0.31294 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0.74297 0.05514 0.15908 0.21403 1.17436 0.81395 0.77383 0.22772 0.74509 0.96330 0.85705 -0.05714 -0.23179 0.19339 1.17452 0.81380 0.80553 0.19864 0.90416 0.83445 0.75301 0.08165 0.12116 0.15115 1.17430 0.81387 0.74266 0.70040 0.92331 0.83791 0.85812 0.08476 0.01401 0.26002 1.17432 0.81409 0.75317 0.52682 0.92818 0.94627 0.76935 -0.01830 0.16051 0.23700 1.17436 0.81407 0.75478 0.50156 0.90270 0.95313 0.77300 -0.02003 0.12947 0.22397 1.17438 0.81411 0.75494 0.52934 0.92359 0.94007 0.75780 0.02100 0.07108 0.23909 1.17438 0.81415 0.75622 0.51944 0.94784 0.91297 0.76167 0.14878 -0.04130 0.23688 0.50900 0.21540 0.50471 0.20101 0.50526 0.20557 0.50510 0.20622 0.50348 0.18903 0.51292 0.22892 0.51628 0.24430 0.51693 0.24339 -4.9028 0.8650 0.1605 4.9811 -124.6119 -113.8475 -116.6241 7.1069 -0.2434 -0.3451 -6.2507 4.5136 1.7371 7.1069 -0.2434 -0.3451 -283.6929 47.4462 -26.6283 4.5836 56.0726 4.3252 34.2239 13.9862 -7.7103 -0.1640 -9034.0059 -1424.8264 -138.0128 168.5291 159.0613 11.7036 25.2914 177.3657 30.4315 -1611.0477 -1469.4762 -271.2396 0.0093 51.3188 -20.2482 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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925791 0.000000 5.269177 2.358652 0.000000 8.921592 7.310120 7.054533 0.000000 7.786559 6.911282 7.405105 2.281234 0.000000 7.779249 6.428827 6.546431 1.290284 1.290141 0.000000 4.744901 2.375142 2.438987 5.016934 5.015530 4.281805 0.000000 6.164761 3.684642 2.879059 4.178728 4.802746 3.779980 1.420029 0.000000 4.187194 2.731696 3.711551 4.807148 4.179916 3.783216 1.420311 2.463923 0.000000 6.569080 4.976327 5.085323 2.382721 2.382760 1.488969 2.792836 2.420642 2.425180 0.000000 6.965703 4.825293 4.284322 2.773741 3.652669 2.497486 2.450354 1.405808 2.845589 1.412445 0.000000 5.286119 4.138894 4.884589 3.652150 2.773332 2.496894 2.447406 2.838819 1.407208 1.412032 2.475674 0.000000 2.806843 1.415560 2.957194 8.720465 8.297552 7.843272 3.747929 4.975000 4.121422 6.391775 6.191222 5.524874 0.000000 4.291602 1.407528 1.250676 6.468433 6.489374 5.774722 1.493922 2.490946 2.551634 4.285858 3.793141 3.832029 2.514436 0.000000 1.817245 2.384084 4.347706 9.490869 8.748028 8.488053 4.718919 6.064692 4.706947 7.112332 7.151440 6.036847 1.417826 3.730394 0.000000 4.125150 2.521156 2.907486 9.533597 9.375066 8.784158 4.525253 5.516954 5.215927 7.300219 6.857587 6.616481 1.416406 3.069926 2.449667 0.000000 2.785807 3.696795 5.364778 10.890361 10.141314 9.893251 6.065899 7.373170 6.111799 8.513837 8.511481 7.440008 2.457553 4.956237 1.405222 2.842362 0.000000 4.623618 3.778464 4.277204 10.929582 10.687733 10.149590 5.914365 6.929395 6.509513 8.671786 8.266881 7.916633 2.440157 4.475663 2.806385 1.412458 2.446288 0.000000 4.104554 4.239387 5.333752 11.548795 11.036998 10.651407 6.570735 7.745854 6.893239 9.212017 9.004637 8.279169 2.829160 5.255556 2.433427 2.457140 1.414166 1.412040 0.000000 6.771113 4.034957 2.535638 4.856092 5.783566 4.674735 2.170318 1.094302 3.445587 3.424665 2.181047 3.932787 5.149077 2.661144 6.390509 5.408586 7.604091 6.799775 7.779129 0.000000 3.144371 2.363700 4.019973 5.782521 4.849438 4.671759 2.176244 3.448586 1.092747 3.424803 3.938178 2.178051 3.597939 2.770908 3.898717 4.867178 5.292981 6.038000 6.221165 4.337248 0.000000 8.050058 5.816959 4.969192 2.427438 3.973160 2.692581 3.453817 2.190667 3.937822 2.171065 1.092712 3.453919 7.147239 4.680435 8.172717 7.700586 9.513511 9.112742 9.933059 2.548195 5.030524 0.000000 5.364294 4.803225 5.860191 3.970956 2.425021 2.690201 3.450758 3.931121 2.189904 2.169780 3.453410 1.092799 6.117527 4.736461 6.408133 7.322985 7.784104 8.551925 8.759405 5.025265 2.540972 4.335660 0.000000 4.979557 2.790485 2.214298 9.184842 9.286964 8.562977 4.291447 5.044472 5.243219 7.076104 6.437010 6.594431 2.172740 2.801031 3.436135 1.090250 3.932575 2.185842 3.449539 4.743141 5.120149 7.174877 7.422093 0.000000 2.900485 4.549823 6.390813 11.544458 10.611284 10.481992 6.872929 8.229091 6.737391 9.162062 9.291301 7.993492 3.443240 5.882339 2.165750 3.936010 1.093737 3.444396 2.188885 8.543224 5.816055 10.324932 8.205899 5.026178 0.000000 5.718276 4.677045 4.720844 11.623158 11.538314 10.921921 6.645398 7.523861 7.381620 9.434298 8.902223 8.781976 3.427919 5.162339 3.901037 2.165725 3.439622 1.094661 2.178186 7.249030 6.999154 9.673110 9.479842 2.506870 4.353623 0.000000 4.959304 5.333165 6.354301 12.642924 12.107205 11.740116 7.664065 8.828041 7.975886 10.304115 10.095538 9.356130 3.923566 6.337106 3.423675 3.449353 2.173498 2.182384 1.094409 8.830355 7.276716 11.017009 9.808656 4.356908 2.517895 2.518091 0.000000 0.8625389 0.1426228 0.1223863 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= 204 204 204 204 204 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 46782 LenC2= 7508 LenP2D= 24322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1314.19259517608 -1313.64207976886 0.550515407218 -1308.35368237011 5.288397398750 -1314.24038737147 -5.886705001360 -1314.60524190068 -0.364854529210 -1314.62882888397 -0.023586983289 -1314.64061671600 -0.011787832035 -1314.64238684015 -0.001770124153 -1314.64275331143 -0.000366471274 -1314.64320920813 -0.000455896700 -1314.64330042353 -0.000091215401 -1314.64332098503 -0.000020561504 -1314.64332355832 -0.000002573286 -1314.64328369166 0.000039866663 -1314.64328393886 -0.000000247203 -1314.64328371175 0.000000227111 -1314.64328404686 -0.000000335110 -1314.64328412525 -0.000000078390 -1314.64328412828 -0.000000003031 -1314.64328412859 -0.000000000313 -1314.64328412857 0.000000000023 -1314.64328412860 -0.000000000032 -1314.64328413 22 1.310732721131e+03 -5.916823787652e+03 1.877859348339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92891960e+00 3.40324023e-01 6.31603170e-02 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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025165255 -0.040933068 0.000546228 0.001051139 -0.006687442 0.000188296 -0.012847824 0.072000613 -0.002162962 0.067258198 0.069588439 -0.005053379 0.014860964 -0.095744651 0.002772923 -0.068842959 0.022023773 0.001912432 -0.009328740 0.010881463 -0.000050300 0.000724390 0.009073964 -0.000363668 -0.006069083 -0.012988546 0.000714335 -0.005678511 0.002433805 0.000129888 0.011734593 0.009080709 -0.000786497 0.003785920 -0.013150058 0.000325001 0.004290098 -0.007475048 0.000119670 0.024177883 -0.060044035 0.001281511 -0.021999871 0.027400459 -0.000177496 -0.001206442 0.016338977 -0.000559394 -0.005412985 -0.006891463 0.000473418 -0.006373124 0.008177209 -0.000038531 -0.011149722 -0.000717985 0.000469061 -0.001156533 -0.001092868 0.000086303 0.003320868 0.003415293 -0.000249421 -0.000693733 -0.002582346 0.000135491 0.000788757 0.002594704 -0.000120117 -0.001357320 -0.004071276 0.000184272 -0.000343199 -0.002103241 0.000098804 -0.001226551 0.002104410 -0.000029255 -0.003471466 -0.000631792 0.000153387 0.095744651 0.021893434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1314.66713749636 -1314.66746131403 -0.000323817670 -1314.66745748079 0.000003833243 -1314.66746385089 -0.000006370100 -1314.66739110999 0.000072740896 -1314.66738913749 0.000001972498 -1314.66739126914 -0.000002131642 -1314.66739141478 -0.000000145648 -1314.66739170602 -0.000000291238 -1314.66739173333 -0.000000027308 -1314.66739173482 -0.000000001494 -1314.66739173508 -0.000000000252 -1314.66739173510 -0.000000000020 -1314.66739173511 -0.000000000012 -1314.66739174 14 1.309472111892e+03 -5.859848432365e+03 1.850224727068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22401 0.97479 1.00990 1.09111 0.92616 1.79750 1.78729 1.80254 0.22754 0.22850 0.22778 0.85817 0.72707 0.91572 0.85187 0.66261 0.97427 1.13229 0.85937 0.94372 0.89119 1.01409 1.19631 1.23940 0.20831 0.34627 0.46794 1.13253 0.85913 0.97690 0.85979 1.29872 1.06435 1.01278 0.41591 0.22574 0.37507 1.13277 0.85881 0.99245 0.93118 1.13738 1.11223 1.03397 0.32256 0.31045 0.36694 1.13277 0.85881 0.99258 0.93075 1.35915 0.88967 1.03478 0.44222 0.19030 0.36722 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0.91553 0.93702 0.75342 0.01723 0.07470 0.23972 1.17441 0.81417 0.75658 0.53107 0.94423 0.90405 0.75713 0.14762 -0.03652 0.23894 0.50833 0.21158 0.50746 0.19869 0.50558 0.20178 0.50549 0.20258 0.50497 0.18632 0.51049 0.22853 0.51398 0.24700 0.51397 0.24579 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 Cl O O O O N C C C C C C C C C C C C C H H H H H H H H -0.030673 -0.298892 -0.220933 -0.198741 -0.198247 0.028246 0.234222 -0.310583 -0.302936 0.388520 -0.353980 -0.342504 0.533329 0.166477 -0.346085 -0.297611 -0.207558 -0.217827 -0.231680 0.280086 0.293851 0.292638 0.291930 0.308709 0.260978 0.239028 0.240235 0.00000 -2.19726615e+00 4.01320233e-01 6.92241856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5849 1.0201 0.1760 5.6800 -124.8116 -114.7923 -117.4665 6.3373 -0.2982 -0.2832 -5.7882 4.2312 1.5569 6.3373 -0.2982 -0.2832 -330.7176 51.7700 -27.1479 6.3203 62.1144 5.9194 34.2553 15.6080 -7.9486 -0.2466 -9427.7870 -1491.2122 -140.6524 149.7914 162.7666 -28.0328 28.9665 186.7618 33.8343 -1677.2123 -1538.6467 -284.0826 0.2386 54.4696 -29.3503 0 -1314.6673917 3.365E-9 1.514E-5 -4.3033615,3.1458143,1.1575472,4.7116263,-0.2217145,-0.2105253 C01 [X(C13H8Cl1N1O4)] -2.1972662 0.4013202 0.0692242 @ -0.000001078 0.000011091 0.000003560 0.000022368 0.000035243 -0.000027309 -0.000009584 0.000040766 -0.000007223 -0.000001978 0.000019633 -0.000002231 0.000000595 0.000010898 0.000003391 -0.000014537 0.000018198 -0.000002975 -0.000001384 0.000013614 -0.000001453 -0.000011217 0.000000037 -0.000004247 0.000005589 0.000008453 0.000001780 0.000036568 0.000003382 -0.000000752 -0.000008045 0.000004050 0.000005274 -0.000006839 0.000013764 -0.000005202 0.000011284 -0.000017959 0.000017324 -0.000022434 -0.000065669 0.000016819 -0.000003620 -0.000048715 0.000007733 -0.000012247 -0.000003678 -0.000010935 0.000001939 0.000016830 0.000001645 0.000004489 -0.000002891 -0.000001082 0.000003664 -0.000028043 0.000001419 -0.000003292 0.000004925 -0.000000976 0.000001610 -0.000000732 0.000001030 -0.000005591 0.000011260 -0.000005586 0.000006199 0.000008147 0.000004074 0.000000955 -0.000006226 0.000001699 0.000005907 -0.000015739 0.000003692 -0.000002737 -0.000013522 -0.000001062 0.000003414 -0.000017118 0.000001593 269.59639999999985 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000221822 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.59639999999985 0 1 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26823.inp" -scrdir="/scratch/" chk=000221822-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221822 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000069 0.000021 0.020197 0.005961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.302296e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.4842037331 214 500 214 71 71 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 27 27 27 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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925791 0.000000 5.269177 2.358651 0.000000 8.921592 7.310120 7.054533 0.000000 7.786559 6.911282 7.405105 2.281235 0.000000 7.779249 6.428827 6.546431 1.290284 1.290142 0.000000 4.744901 2.375141 2.438986 5.016935 5.015530 4.281805 0.000000 6.164761 3.684642 2.879059 4.178728 4.802746 3.779980 1.420029 0.000000 4.187195 2.731696 3.711551 4.807148 4.179917 3.783215 1.420311 2.463923 0.000000 6.569080 4.976326 5.085323 2.382721 2.382761 1.488969 2.792836 2.420641 2.425180 0.000000 6.965703 4.825292 4.284322 2.773741 3.652669 2.497485 2.450354 1.405808 2.845589 1.412445 0.000000 5.286119 4.138894 4.884589 3.652150 2.773331 2.496894 2.447406 2.838819 1.407208 1.412032 2.475674 0.000000 2.806844 1.415561 2.957194 8.720465 8.297552 7.843272 3.747928 4.974999 4.121422 6.391775 6.191222 5.524875 0.000000 4.291603 1.407528 1.250675 6.468433 6.489375 5.774722 1.493922 2.490947 2.551635 4.285858 3.793141 3.832029 2.514436 0.000000 1.817245 2.384084 4.347705 9.490868 8.748028 8.488053 4.718918 6.064691 4.706947 7.112331 7.151439 6.036847 1.417826 3.730393 0.000000 4.125151 2.521157 2.907486 9.533597 9.375067 8.784158 4.525253 5.516954 5.215927 7.300219 6.857587 6.616482 1.416406 3.069926 2.449667 0.000000 2.785806 3.696795 5.364778 10.890360 10.141314 9.893251 6.065898 7.373169 6.111798 8.513836 8.511480 7.440008 2.457552 4.956237 1.405223 2.842362 0.000000 4.623618 3.778464 4.277204 10.929581 10.687733 10.149590 5.914364 6.929394 6.509513 8.671785 8.266880 7.916633 2.440156 4.475662 2.806384 1.412458 2.446288 0.000000 4.104554 4.239388 5.333752 11.548795 11.036999 10.651407 6.570735 7.745855 6.893240 9.212017 9.004638 8.279169 2.829160 5.255557 2.433428 2.457140 1.414166 1.412040 0.000000 6.771114 4.034958 2.535638 4.856091 5.783566 4.674734 2.170319 1.094302 3.445587 3.424664 2.181047 3.932787 5.149078 2.661145 6.390509 5.408586 7.604091 6.799775 7.779130 0.000000 3.144371 2.363699 4.019972 5.782521 4.849438 4.671760 2.176243 3.448585 1.092747 3.424803 3.938178 2.178052 3.597938 2.770908 3.898716 4.867177 5.292981 6.037999 6.221164 4.337248 0.000000 8.050058 5.816958 4.969192 2.427438 3.973160 2.692581 3.453818 2.190667 3.937822 2.171066 1.092712 3.453919 7.147239 4.680435 8.172717 7.700585 9.513511 9.112741 9.933059 2.548195 5.030523 0.000000 5.364294 4.803224 5.860190 3.970956 2.425021 2.690201 3.450758 3.931121 2.189904 2.169780 3.453409 1.092798 6.117527 4.736461 6.408132 7.322985 7.784103 8.551925 8.759405 5.025265 2.540973 4.335660 0.000000 4.979558 2.790485 2.214298 9.184842 9.286965 8.562978 4.291447 5.044472 5.243220 7.076104 6.437011 6.594432 2.172740 2.801031 3.436135 1.090250 3.932575 2.185842 3.449539 4.743142 5.120149 7.174877 7.422093 0.000000 2.900485 4.549824 6.390813 11.544458 10.611284 10.481992 6.872928 8.229090 6.737391 9.162061 9.291300 7.993492 3.443240 5.882339 2.165750 3.936011 1.093738 3.444396 2.188885 8.543224 5.816055 10.324932 8.205899 5.026179 0.000000 5.718276 4.677045 4.720844 11.623158 11.538313 10.921920 6.645397 7.523860 7.381619 9.434297 8.902222 8.781976 3.427918 5.162339 3.901037 2.165725 3.439622 1.094661 2.178185 7.249030 6.999153 9.673109 9.479841 2.506869 4.353624 0.000000 4.959304 5.333166 6.354300 12.642924 12.107205 11.740115 7.664064 8.828041 7.975887 10.304114 10.095538 9.356131 3.923566 6.337106 3.423675 3.449353 2.173498 2.182384 1.094409 8.830355 7.276716 11.017009 9.808656 4.356908 2.517896 2.518091 0.000000 C13H8ClNO4 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 0 269.59639999999985 AuxInfo=1/0/N:19,18,17,16,8,9,11,12,7,10,15,13,14,1,6,3,4,5,2/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:27ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;;s7;s7;s6;s8s10;s9s10;s2;s2s3s7;s1s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8625388 0.1426228 0.1223863 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= 9045 NPrTT= 46782 LenC2= 7508 LenP2D= 24322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1314.20561474365 -1313.45267272103 0.752942022621 -1312.01424260417 1.438430116852 -1314.40125129559 -2.387008691418 -1314.62948424273 -0.228232947133 -1314.61345104897 0.016033193759 -1314.59109732828 0.022353720682 -1314.66584925463 -0.074751926345 -1314.66731214847 -0.001462893841 -1314.66738484105 -0.000072692575 -1314.66741938901 -0.000034547963 -1314.66742279540 -0.000003406386 -1314.66742422484 -0.000001429444 -1314.66735172517 0.000072499670 -1314.66735174631 -0.000000021146 -1314.66735154078 0.000000205529 -1314.66735161997 -0.000000079189 -1314.66735229719 -0.000000677217 -1314.66735232535 -0.000000028161 -1314.66735232840 -0.000000003052 -1314.66735232854 -0.000000000132 -1314.66735232855 -0.000000000015 -1314.66735232858 -0.000000000029 -1314.66735233 23 1.309472241949e+03 -5.859848699893e+03 1.850224901882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603917. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.21D-14 1.19D-09 XBig12= 7.98D+02 1.52D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 5.24D+02 4.79D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 2.16D+00 2.30D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 2.54D-03 5.67D-03. 77 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 5.42D-07 7.83D-05. 24 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 5.46D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 9.52D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 427 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.671 11.950 189.108 -0.079 0.129 62.413 531.438 12.049 492.915 -0.304 0.692 91.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.400S Fri Dec 1 12:40:45 2017 -100.72269 -18.84922 -18.81253 -18.81252 -18.79477 -14.22285 -10.06810 -10.00730 -9.99423 -9.98929 -9.96678 -9.95385 -9.95316 -9.95144 -9.95056 -9.94054 -9.93526 -9.93484 -9.93411 -9.20151 -7.02754 -7.01348 -7.01299 -1.12195 -1.04859 -0.97680 -0.96691 -0.83637 -0.82954 -0.78116 -0.76723 -0.72532 -0.71871 -0.69442 -0.67426 -0.62641 -0.59360 -0.57964 -0.56117 -0.54232 -0.51945 -0.49488 -0.48050 -0.47117 -0.46876 -0.45513 -0.44256 -0.43783 -0.43364 -0.43009 -0.41859 -0.41648 -0.40627 -0.38636 -0.38345 -0.36744 -0.36142 -0.34987 -0.34378 -0.33196 -0.32409 -0.30807 -0.28463 -0.28167 -0.27711 -0.27048 -0.26798 -0.26118 -0.24987 -0.24885 -0.23447 -0.15628 -0.10738 -0.07952 -0.06624 -0.05930 -0.03959 -0.02015 0.04111 0.05431 0.07108 0.07833 0.09065 0.10403 0.11396 0.12159 0.12368 0.12894 0.12947 0.14216 0.15106 0.15195 0.16864 0.17752 0.19176 0.19545 0.20787 0.21960 0.22663 0.23466 0.24469 0.24702 0.25572 0.26693 0.26705 0.29289 0.29890 0.30016 0.31140 0.31168 0.31545 0.31942 0.32563 0.33349 0.33588 0.34046 0.35047 0.35647 0.35796 0.36398 0.36904 0.37360 0.37672 0.38456 0.38556 0.38930 0.40309 0.41062 0.42834 0.43180 0.44528 0.44994 0.46320 0.47919 0.48341 0.50036 0.51193 0.52575 0.53256 0.54207 0.57059 0.57815 0.58524 0.58568 0.59424 0.60598 0.63406 0.64774 0.65337 0.66635 0.67089 0.67457 0.68453 0.71273 0.71801 0.72269 0.73017 0.75790 0.80449 0.80749 0.83617 0.84926 0.85689 0.87785 0.89062 0.90171 0.92025 0.92958 0.94989 0.95333 0.99511 1.01209 1.03115 1.04329 1.05394 1.08368 1.11503 1.14848 1.18038 1.20602 1.23732 1.27331 1.30570 1.35412 1.37220 1.42719 1.44293 1.53153 1.66462 1.72322 1.73194 5.85949 5.89395 5.91780 8.82696 22.21472 22.26511 22.44433 22.50067 22.53429 22.54157 22.54704 22.61139 22.61820 22.64091 22.68556 22.73687 22.74381 31.32956 41.43629 41.48923 41.52132 41.54193 217.73139 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 Cl O O O O N C C C C C C C C C C C C C H H H H H H H H -0.030662 -0.298918 -0.220956 -0.198739 -0.198250 0.028254 0.234267 -0.310573 -0.302961 0.388471 -0.353975 -0.342475 0.533400 0.166524 -0.346086 -0.297652 -0.207571 -0.217839 -0.231690 0.280085 0.293851 0.292636 0.291915 0.308702 0.260976 0.239028 0.240237 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 Cl O O O O N C C C C C C C C C C C C C -0.030662 -0.298918 -0.220956 -0.198739 -0.198250 0.028254 0.234267 -0.030488 -0.009109 0.388471 -0.061339 -0.050560 0.533400 0.166524 -0.346086 0.011050 0.053406 0.021189 0.008548 0.00000 -2.19156886e+00 -4.36724179e-01 2.10392703e-03 3.08671475e+02 1.19504950e+01 1.89108288e+02 -7.94448803e-02 1.29141927e-01 6.24127740e+01 -6.4809 -4.3867 -0.0023 0.0004 0.0006 5.2266 17.2505 30.3746 52.0789 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 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 17.1570 30.3551 52.0740 55.6926 74.6967 87.1556 146.4091 152.8991 190.5589 225.7744 239.9119 286.7101 291.3739 359.0612 382.9888 409.6876 430.4801 439.2995 456.7652 493.1759 525.0973 536.5547 576.9083 623.3514 647.9759 662.9787 681.5354 691.5504 713.4027 759.1154 763.9365 764.3336 783.8807 833.1372 865.4643 869.7070 890.1979 952.6717 990.7511 1001.9550 1007.7389 1012.7453 1017.6075 1025.5138 1051.3069 1088.7516 1110.8008 1129.9858 1170.8582 1178.0839 1200.2480 1214.6125 1234.6911 1263.0045 1294.7824 1368.8645 1373.5708 1406.2427 1414.8070 1427.8233 1457.1397 1474.4408 1573.5080 1590.7394 1598.3443 1609.6141 1630.4188 3146.5142 3162.3821 3164.9925 3174.0926 3178.2756 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