Gaussian 09 GINC-KIMIK2022 CBGUSER 000211493 EM64L-G09RevD.01 19-Nov-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 586.8467100000001 0 1 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29482.inp" -scrdir="/scratch/" chk=000211493.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 000211493 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 31 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 10 12 13 13 13 14 15 17 17 17 18 19 19 19 11 12 14 16 31 16 18 10 17 18 9 13 16 20 11 12 11 14 15 21 22 23 15 24 25 26 27 19 28 29 30 2.1174 2.1088 2.1044 1.3785 0.9951 1.2059 1.2158 1.4366 1.4857 1.4167 1.5118 1.528 1.518 1.1409 1.4064 1.4039 1.4096 1.4068 1.3944 1.0973 1.1001 1.1005 1.3926 1.0993 1.1094 1.1021 1.1027 1.4969 1.1002 1.1004 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 17 9 9 9 13 13 16 8 8 11 7 7 11 1 1 9 2 2 9 8 8 8 21 21 22 3 3 10 12 12 14 4 4 5 7 7 7 25 25 26 6 6 7 18 18 18 28 28 29 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 31 17 18 18 13 16 20 16 20 20 11 12 12 11 14 14 9 10 10 9 15 15 21 22 23 22 23 23 10 15 15 14 24 24 5 8 8 25 26 27 26 27 27 7 19 19 28 29 30 29 30 30 112.5809 116.0521 123.4557 120.4902 110.8291 114.1804 109.4404 110.8371 107.5424 103.5675 120.3535 121.9529 117.6798 121.0546 120.1164 118.8282 120.2961 118.1706 121.5332 123.5407 114.6861 121.7732 111.0827 112.4735 110.9856 107.8089 107.8154 106.4347 123.0115 116.5448 120.4361 119.6968 120.2697 120.0334 119.8723 110.0775 129.6701 109.1026 110.8723 110.8095 108.097 108.0925 109.7802 118.8096 124.8459 116.3438 112.2786 112.435 109.9123 107.9314 107.0197 106.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 17 17 18 18 10 10 10 18 18 18 10 10 17 17 13 13 16 16 20 20 9 9 9 16 16 16 20 20 20 9 9 13 13 20 20 8 8 12 12 8 8 11 11 7 7 14 14 7 7 11 11 2 2 9 9 3 3 10 10 6 6 6 7 7 7 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 18 18 18 18 18 18 16 16 10 10 10 10 17 17 17 17 17 17 18 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 5 8 11 14 11 14 25 26 27 25 26 27 6 19 6 19 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 4 5 4 5 4 5 1 10 1 10 2 15 2 15 1 9 1 9 3 15 3 15 14 24 14 24 12 24 12 24 28 29 30 28 29 30 5.8699 179.4589 -92.1933 87.4972 88.3114 -91.998 179.2981 60.3593 -61.8066 -1.1906 -120.1294 117.7047 -179.3401 0.9732 1.1861 -178.5006 101.9928 -76.6235 -131.9911 49.3926 -16.4488 164.9349 -64.5909 56.3532 175.4706 167.55 -71.5059 47.6115 54.9953 175.9394 -64.9432 39.7594 -147.467 165.7713 -21.4551 -79.1658 93.6079 0.2262 -179.9084 178.9004 -1.2342 0.8645 -179.1051 -177.7871 2.2432 -1.2963 178.8355 179.0092 -0.8589 3.378 -177.6612 -176.9245 2.0363 178.9091 -1.1649 -1.1188 178.8073 177.9465 -1.9798 -1.0794 178.9943 -118.9863 119.068 0.0151 60.6792 -61.2665 179.6806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 9180 NPrTT= 45240 LenC2= 8503 LenP2D= 27847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 3.76D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00409 0.00541 0.00693 0.01031 0.01071 0.01136 0.01481 0.01520 0.01750 0.01882 0.01959 0.01982 0.02027 0.02075 0.02136 0.02169 0.03566 0.04137 0.05243 0.05351 0.05536 0.05751 0.05863 0.06428 0.07151 0.07199 0.07541 0.07669 0.12685 0.13801 0.13826 0.14762 0.15567 0.15904 0.16000 0.16000 0.16001 0.16010 0.16019 0.16040 0.16092 0.16200 0.19387 0.19804 0.22377 0.23346 0.24016 0.24739 0.24982 0.24996 0.24996 0.25029 0.25046 0.25143 0.25215 0.26907 0.29412 0.29599 0.30037 0.30610 0.32504 0.32681 0.33361 0.33391 0.33403 0.33562 0.33620 0.33644 0.33704 0.33766 0.33858 0.33981 0.34620 0.39151 0.39964 0.41938 0.43175 0.43811 0.45939 0.46868 0.47669 0.48599 0.49959 0.59176 0.84057 1.00157 RFO step: Lambda=-1.09561891D-07. 1 2 0.00082622 0.00000047 0.00000043 0.00000023 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 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 4.09474 4.07941 4.05372 2.64833 1.88142 2.35875 2.38867 2.70566 2.79750 2.66951 2.88677 2.92610 2.89509 2.09774 2.69755 2.69341 2.69822 2.68488 2.66388 2.08567 2.08251 2.08382 2.65885 2.06248 2.08155 2.08778 2.08818 2.87936 2.08772 2.08753 2.07779 1.90621 2.05224 2.14319 2.08750 1.97549 2.00566 1.86299 1.95467 1.85794 1.78786 2.11723 2.14651 2.01870 2.12582 2.11081 2.04619 2.10647 2.01758 2.15909 2.13968 2.00414 2.13935 1.91507 1.95313 1.91306 1.89781 1.90129 1.88255 2.10133 2.06605 2.11574 2.08680 2.10024 2.09614 2.13585 1.94261 2.19870 1.86781 1.93282 1.93231 1.91030 1.90825 1.91172 2.10771 2.14233 2.03314 1.94414 1.94732 1.88241 1.88272 1.90294 1.90372 0.04373 3.07405 -1.59651 1.51533 1.56959 -1.60175 3.12450 1.04354 -1.08049 -0.04079 -2.12175 2.03740 3.13807 -0.00214 0.02146 -3.11875 1.78634 -1.31190 -2.22082 0.96413 -0.25188 2.93307 -1.07376 1.03453 3.12227 2.90807 -1.26683 0.82091 0.96744 3.07572 -1.11972 0.62834 -2.62940 2.91444 -0.34330 -1.38440 1.64104 -0.00417 -3.13612 3.09708 -0.03487 -0.01905 3.12871 -3.11955 0.02821 -0.00119 3.13121 -3.11408 0.01831 0.04685 -3.10652 -3.12318 0.00664 3.14159 -0.00425 -0.00573 3.13162 3.11735 -0.02001 -0.01270 3.13313 -2.07821 2.09980 0.00938 1.06197 -1.04320 -3.13363 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00002 0.00004 0.00001 0.00004 0.00000 -0.00008 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00003 0.00005 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00007 -0.00005 -0.00014 0.00013 0.00004 -0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00002 -0.00003 -0.00008 -0.00003 -0.00002 0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00008 -0.00013 -0.00003 0.00008 -0.00005 0.00005 -0.00005 0.00000 0.00007 -0.00007 0.00000 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00010 -0.00006 0.00015 0.00003 0.00000 -0.00005 -0.00001 0.00004 -0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00007 -0.00001 0.00004 0.00004 0.00001 0.00013 0.00015 -0.00025 -0.00014 -0.00011 0.00000 0.00054 0.00052 0.00057 0.00040 0.00038 0.00043 0.00019 0.00014 0.00033 0.00029 0.00000 -0.00002 0.00001 -0.00002 -0.00013 -0.00016 0.00009 0.00010 0.00009 0.00008 0.00009 0.00008 0.00019 0.00020 0.00019 0.00013 0.00012 0.00016 0.00015 0.00017 0.00017 -0.00008 -0.00006 -0.00005 -0.00004 0.00030 0.00011 0.00027 0.00009 0.00006 0.00005 -0.00005 -0.00006 -0.00004 0.00001 0.00007 0.00012 -0.00021 -0.00019 -0.00003 -0.00002 -0.00003 -0.00005 -0.00007 -0.00009 -0.00056 -0.00055 -0.00051 -0.00051 -0.00051 -0.00046 0.00002 -0.00010 -0.00012 -0.00019 0.00000 0.00007 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00008 0.00012 -0.00004 -0.00006 0.00013 0.00004 -0.00013 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00004 0.00006 -0.00011 0.00003 0.00008 0.00005 0.00006 0.00001 -0.00016 -0.00007 0.00011 -0.00006 -0.00005 0.00006 -0.00010 0.00004 -0.00001 0.00000 0.00000 0.00008 -0.00011 0.00003 -0.00013 0.00008 -0.00007 0.00001 0.00005 0.00006 -0.00007 0.00006 0.00001 -0.00002 0.00004 -0.00002 0.00011 0.00010 -0.00018 0.00002 -0.00008 0.00006 0.00014 -0.00012 -0.00001 0.00006 -0.00001 -0.00006 -0.00022 0.00014 0.00003 -0.00002 -0.00006 0.00013 -0.00025 -0.00003 -0.00035 -0.00030 0.00064 0.00069 -0.00124 -0.00138 -0.00135 -0.00220 -0.00234 -0.00231 -0.00030 -0.00016 0.00071 0.00085 0.00032 0.00028 0.00046 0.00042 0.00043 0.00040 -0.00044 -0.00046 -0.00038 -0.00060 -0.00062 -0.00054 -0.00043 -0.00045 -0.00037 -0.00086 -0.00060 -0.00069 -0.00043 -0.00091 -0.00065 0.00028 0.00014 0.00032 0.00017 -0.00052 -0.00023 -0.00056 -0.00027 -0.00005 0.00009 -0.00010 0.00004 -0.00032 -0.00021 -0.00027 -0.00017 0.00042 0.00040 0.00016 0.00014 0.00017 0.00020 0.00007 0.00009 0.00232 0.00240 0.00213 0.00217 0.00225 0.00199 0.00006 -0.00015 -0.00015 -0.00018 0.00001 0.00003 0.00002 -0.00009 0.00002 -0.00002 0.00007 0.00003 -0.00002 0.00009 -0.00002 0.00011 -0.00001 -0.00017 -0.00009 -0.00001 -0.00003 -0.00003 -0.00007 0.00002 0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00013 0.00008 0.00012 0.00004 0.00009 -0.00001 -0.00008 -0.00020 0.00008 0.00003 -0.00010 0.00011 -0.00015 0.00004 0.00006 -0.00007 0.00000 0.00010 -0.00017 0.00007 -0.00013 0.00007 -0.00006 0.00002 0.00005 0.00005 -0.00011 0.00008 0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00005 -0.00003 0.00005 -0.00008 0.00001 0.00014 -0.00009 -0.00003 0.00010 -0.00006 -0.00004 -0.00023 0.00006 0.00002 0.00002 -0.00001 0.00014 -0.00012 0.00012 -0.00061 -0.00044 0.00053 0.00069 -0.00071 -0.00086 -0.00078 -0.00181 -0.00196 -0.00188 -0.00011 -0.00001 0.00105 0.00114 0.00032 0.00026 0.00047 0.00040 0.00030 0.00024 -0.00035 -0.00037 -0.00029 -0.00052 -0.00053 -0.00046 -0.00023 -0.00025 -0.00018 -0.00073 -0.00048 -0.00053 -0.00027 -0.00074 -0.00048 0.00021 0.00007 0.00027 0.00013 -0.00022 -0.00012 -0.00029 -0.00019 0.00001 0.00014 -0.00015 -0.00002 -0.00036 -0.00020 -0.00020 -0.00005 0.00022 0.00021 0.00013 0.00012 0.00014 0.00015 -0.00001 0.00000 0.00176 0.00184 0.00162 0.00166 0.00175 0.00153 4.09480 4.07926 4.05357 2.64815 1.88143 2.35878 2.38869 2.70556 2.79752 2.66950 2.88684 2.92613 2.89507 2.09783 2.69754 2.69352 2.69822 2.68472 2.66378 2.08565 2.08248 2.08379 2.65878 2.06250 2.08157 2.08776 2.08819 2.87931 2.08773 2.08749 2.07778 1.90617 2.05226 2.14306 2.08758 1.97561 2.00570 1.86308 1.95467 1.85785 1.78766 2.11731 2.14654 2.01859 2.12593 2.11066 2.04623 2.10654 2.01752 2.15910 2.13978 2.00397 2.13941 1.91494 1.95320 1.91300 1.89784 1.90134 1.88260 2.10122 2.06614 2.11577 2.08676 2.10028 2.09614 2.13585 1.94266 2.19867 1.86786 1.93274 1.93232 1.91044 1.90816 1.91169 2.10781 2.14227 2.03311 1.94392 1.94738 1.88243 1.88275 1.90293 1.90386 0.04361 3.07417 -1.59711 1.51489 1.57012 -1.60106 3.12379 1.04268 -1.08127 -0.04260 -2.12371 2.03553 3.13796 -0.00215 0.02251 -3.11760 1.78666 -1.31164 -2.22035 0.96453 -0.25158 2.93331 -1.07411 1.03416 3.12198 2.90755 -1.26736 0.82045 0.96720 3.07548 -1.11990 0.62761 -2.62988 2.91392 -0.34357 -1.38513 1.64056 -0.00397 -3.13605 3.09735 -0.03474 -0.01927 3.12859 -3.11984 0.02802 -0.00118 3.13134 -3.11423 0.01830 0.04649 -3.10672 -3.12338 0.00659 -3.14138 -0.00403 -0.00560 3.13174 3.11750 -0.01986 -0.01270 3.13313 -2.07645 2.10165 0.01100 1.06364 -1.04146 -3.13210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.004595 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184572e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 7 7 7 8 8 8 8 9 9 10 10 12 13 13 13 14 15 17 17 17 18 19 19 19 11 12 14 16 31 16 18 10 17 18 9 13 16 20 11 12 11 14 15 21 22 23 15 24 25 26 27 19 28 29 30 2.1668 2.1587 2.1451 1.4014 0.9956 1.2482 1.264 1.4318 1.4804 1.4126 1.5276 1.5484 1.532 1.1101 1.4275 1.4253 1.4278 1.4208 1.4097 1.1037 1.102 1.1027 1.407 1.0914 1.1015 1.1048 1.105 1.5237 1.1048 1.1047 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 10 10 17 9 9 9 13 13 16 8 8 11 7 7 11 1 1 9 2 2 9 8 8 8 21 21 22 3 3 10 12 12 14 4 4 5 7 7 7 25 25 26 6 6 7 18 18 18 28 28 29 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 31 17 18 18 13 16 20 16 20 20 11 12 12 11 14 14 9 10 10 9 15 15 21 22 23 22 23 23 10 15 15 14 24 24 5 8 8 25 26 27 26 27 27 7 19 19 28 29 30 29 30 30 109.2178 117.5847 122.7955 119.605 113.1875 114.9156 106.7417 111.9945 106.452 102.4368 121.3083 122.986 115.6628 121.8004 120.9408 117.238 120.6919 115.5991 123.7069 122.5949 114.8288 122.5755 109.7255 111.9061 109.6104 108.7366 108.936 107.8623 120.3974 118.3761 121.2232 119.5646 120.3348 120.1002 122.375 111.3034 125.9762 107.0175 110.7423 110.7134 109.4522 109.3345 109.5335 120.7631 122.7464 116.4905 111.3912 111.573 107.8541 107.8722 109.0305 109.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 31 31 17 17 18 18 10 10 10 18 18 18 10 10 17 17 13 13 16 16 20 20 9 9 9 16 16 16 20 20 20 9 9 13 13 20 20 8 8 12 12 8 8 11 11 7 7 14 14 7 7 11 11 2 2 9 9 3 3 10 10 6 6 6 7 7 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 18 18 18 18 18 16 16 10 10 10 10 17 17 17 17 17 17 18 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 5 8 11 14 11 14 25 26 27 25 26 27 6 19 6 19 11 12 11 12 11 12 21 22 23 21 22 23 21 22 23 4 5 4 5 4 5 1 10 1 10 2 15 2 15 1 9 1 9 3 15 3 15 14 24 14 24 12 24 12 24 28 29 30 28 29 2.5055 176.1298 -91.4732 86.8221 89.931 -91.7737 179.0206 59.7905 -61.9077 -2.337 -121.5672 116.7347 179.7982 -0.1225 1.2297 -178.691 102.3497 -75.1663 -127.2433 55.2406 -14.4316 168.0524 -61.5216 59.2742 178.8931 166.62 -72.5842 47.0347 55.4301 176.2259 -64.1551 36.0012 -150.6538 166.9854 -19.6696 -79.3201 94.0249 -0.239 -179.6864 177.4495 -1.9978 -1.0916 179.2618 -178.7371 1.6163 -0.0681 179.4049 -178.4236 1.0494 2.6843 -177.9903 -178.9452 0.3802 -180.0002 -0.2433 -0.3283 179.4286 178.6111 -1.1464 -0.7276 179.5149 -119.0725 120.3099 0.5372 60.8466 -59.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 586.8467100000001 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.171685 0.000000 6.120826 5.893201 0.000000 4.635905 3.462349 6.726746 0.000000 5.500585 3.574316 8.263784 2.238422 0.000000 4.407225 8.421481 4.581317 7.408534 9.062604 0.000000 3.214005 6.334825 3.316638 5.864248 7.302111 2.268348 0.000000 3.280590 3.402568 6.436264 2.375158 2.468925 6.877299 5.009034 0.000000 3.076672 3.112849 4.924922 2.765429 3.656926 5.792218 3.772457 1.511798 0.000000 3.047703 4.900096 3.103782 4.677740 6.056778 3.596509 1.436593 3.838470 2.457313 0.000000 2.117422 4.404489 4.409453 3.709573 4.859594 4.449981 2.477883 2.532250 1.406383 1.409577 0.000000 4.382862 2.108847 4.325817 3.126747 4.049910 6.331647 4.232399 2.550084 1.403902 2.796173 2.404831 0.000000 4.027440 3.644634 7.141805 3.704780 2.906883 7.795717 5.792311 1.528016 2.502637 4.663406 3.447103 3.240496 0.000000 4.374543 4.308321 2.104396 4.859522 6.265367 4.458402 2.463960 4.335464 2.823717 1.406825 2.424549 2.409942 5.088962 0.000000 4.909584 2.974551 2.997860 4.203016 5.403991 5.783940 3.740856 3.837287 2.444789 2.429693 2.792506 1.394427 4.504674 1.392601 0.000000 4.493696 3.169814 7.165858 1.378537 1.205904 7.873134 6.120983 1.517984 2.543585 4.884759 3.705274 3.076340 2.507840 5.148512 4.403229 0.000000 3.790713 7.076468 3.831770 7.013714 8.173379 2.764929 1.485740 5.755780 4.599701 2.479119 3.360722 5.043765 6.207918 3.306460 4.532127 7.048620 0.000000 3.703290 7.244192 3.857628 6.250300 7.943313 1.215842 1.416690 5.808147 4.667681 2.512926 3.382690 5.168187 6.802460 3.394850 4.662428 6.744234 2.519996 0.000000 4.000963 6.896556 4.132243 5.467413 7.412072 2.408026 2.475813 5.598021 4.534393 2.876544 3.502921 4.965663 6.836547 3.532177 4.552063 6.226483 3.861100 1.496861 0.000000 2.578011 4.517028 6.908284 2.732942 2.958260 6.573846 4.957365 1.140863 2.176049 4.028693 2.626271 3.462909 2.165012 4.830189 4.610114 2.101993 5.714147 5.594743 5.393839 0.000000 3.623987 4.444044 7.087125 4.537570 3.950316 7.415006 5.441967 2.178312 2.802911 4.496109 3.340768 3.680537 1.097264 5.093741 4.754386 3.458668 5.629164 6.530649 6.793648 2.468034 0.000000 4.862838 2.956960 6.969582 4.034469 3.166718 8.258188 6.122080 2.197737 2.760224 4.885387 3.874379 3.001349 1.100062 5.018290 4.215537 2.885078 6.486931 7.227742 7.271520 3.110899 1.775519 0.000000 4.661218 4.269938 8.217603 4.018364 2.639568 8.688241 6.775613 2.179554 3.463706 5.686323 4.401287 4.204210 1.100519 6.150852 5.525153 2.676757 7.198686 7.714068 7.680452 2.535192 1.775961 1.762474 0.000000 6.008882 2.990022 3.030152 4.842192 5.968903 6.569008 4.625092 4.716717 3.437435 3.425928 3.891807 2.167556 5.277053 2.163393 1.099311 5.084748 5.337883 5.486651 5.324650 5.581827 5.600121 4.806295 6.257220 0.000000 4.351906 8.147438 4.439511 7.875355 9.115203 2.296674 2.125312 6.698863 5.593870 3.408721 4.280863 6.090109 7.194159 4.243359 5.540033 7.977890 1.109376 2.573507 4.061073 6.537474 6.575803 7.538328 8.146218 6.315346 0.000000 3.302431 6.999585 4.678237 6.916693 7.813514 3.522343 2.142164 5.347861 4.398416 2.776393 3.214880 5.034542 5.605664 3.769289 4.793289 6.754434 1.102110 3.249369 4.498792 5.239366 4.890232 5.956575 6.540399 5.679584 1.790234 0.000000 4.674009 6.964295 3.282009 7.408540 8.521578 3.509098 2.141795 6.155491 4.887005 2.786257 3.843212 5.045777 6.493624 3.147400 4.325258 7.419139 1.102654 3.234719 4.474696 6.300044 5.944815 6.591293 7.538441 4.957209 1.790623 1.803607 0.000000 4.665864 6.402862 3.426232 5.315720 7.343928 3.133996 2.801319 5.670784 4.470070 2.861418 3.664704 4.587795 6.919882 3.054179 3.977822 6.167110 4.206530 2.167903 1.100229 5.675654 6.987684 7.205079 7.809563 4.589952 4.545360 4.938009 4.577066 0.000000 3.316596 6.445969 4.769040 4.596489 6.516728 3.136304 2.807892 4.798978 3.942916 2.858641 3.015027 4.581238 6.120776 3.690011 4.481722 5.355132 4.226287 2.169961 1.100412 4.487660 6.148177 6.654370 6.877670 5.357899 4.561909 4.626137 4.937968 1.779581 0.000000 4.772801 7.891784 4.918469 6.226039 8.239735 2.567339 3.401961 6.544515 5.571532 3.968589 4.552208 6.017830 7.829560 4.583940 5.595431 7.081613 4.656936 2.140139 1.102494 6.245965 7.790635 8.311305 8.623731 6.307628 4.635449 5.330696 5.302278 1.770900 1.770600 0.000000 5.572230 3.819267 7.414164 0.995085 2.366798 8.220176 6.762987 3.271558 3.723388 5.584063 4.684927 3.898498 4.471491 5.656421 4.912223 1.985961 7.957669 7.063085 6.151806 3.609123 5.384921 4.720655 4.633094 5.406070 8.805506 7.896709 8.332774 5.932358 5.288164 6.822703 0.000000 0.1627729 0.1200237 0.0751013 -10.00451 -9.98508 -9.98289 -9.98093 -9.97973 -9.96336 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|31 H 1S|2S 1.03844 0.97427 1.07445 0.73199 1.02453 0.79449 0.33515 0.78448 0.03211 0.01395 0.02952 1.03879 0.97290 0.80607 0.97802 1.05505 0.40838 0.68081 0.82708 0.01336 0.02695 0.02796 1.03669 0.96607 0.86262 0.93012 1.03918 0.49857 0.61563 0.80869 0.01650 0.02825 0.02878 1.13230 0.85944 0.94881 0.87870 1.20819 1.26749 0.99213 0.41696 0.50623 0.19480 1.13245 0.85920 0.97490 0.82778 1.08144 1.02286 1.30801 0.18104 0.34890 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0.21557 0.84678 0.76038 0.88566 0.07463 0.13287 0.10266 1.17415 0.81425 0.72654 0.71407 0.93871 0.93928 0.88095 0.20655 0.21573 0.16573 0.48931 0.26680 0.51256 0.25023 0.50901 0.25823 0.50794 0.23615 0.50922 0.21274 0.49955 0.22150 0.51228 0.24910 0.51174 0.24700 0.50634 0.23872 0.50620 0.23691 0.50507 0.23218 0.47042 0.14457 -1.9331 -1.3498 0.1809 2.3647 -180.8513 -149.8823 -144.3752 -6.5699 -3.8687 -1.6928 -22.4817 8.4873 13.9944 -6.5699 -3.8687 -1.6928 -24.3423 117.5738 21.9321 -9.0575 -32.7921 8.7640 -6.4831 52.2077 4.4355 -0.5547 -7382.5901 -3100.2859 -1045.7077 -159.9954 -72.8040 -77.6948 226.4148 -64.9916 316.1905 -1585.4450 -1101.1413 -717.3723 74.3450 11.1852 -23.4294 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 0 586.8467100000001 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295064 0.000000 6.141151 6.035179 0.000000 4.682169 3.623296 6.891536 0.000000 5.549163 3.790732 8.484049 2.322789 0.000000 4.452333 8.546549 4.574660 7.439000 9.156463 0.000000 3.204532 6.423748 3.302275 5.896109 7.381500 2.328089 0.000000 3.373799 3.461957 6.543268 2.423047 2.480278 6.992873 5.072888 0.000000 3.144922 3.163305 5.015664 2.811603 3.720321 5.893303 3.824711 1.527614 0.000000 3.067167 4.993204 3.115211 4.739780 6.167239 3.643942 1.431771 3.911144 2.517663 0.000000 2.166844 4.463560 4.440264 3.736715 4.918517 4.530996 2.498653 2.576360 1.427484 1.427838 0.000000 4.453368 2.158729 4.409046 3.245387 4.206654 6.414032 4.270576 2.595351 1.425291 2.839093 2.414832 0.000000 4.146413 3.727661 7.291032 3.780088 2.906106 7.973654 5.914508 1.548425 2.567865 4.791893 3.541894 3.327322 0.000000 4.408619 4.381062 2.145138 4.959278 6.412723 4.519852 2.482013 4.398784 2.871372 1.420780 2.431935 2.433934 5.199624 0.000000 4.969149 3.033625 3.074107 4.335662 5.581731 5.857510 3.773551 3.897819 2.486388 2.463893 2.804431 1.409662 4.605667 1.407002 0.000000 4.542222 3.326716 7.325707 1.401438 1.248198 7.937647 6.168506 1.532016 2.579255 4.957921 3.737005 3.187843 2.553735 5.246887 4.526568 0.000000 3.750414 7.202760 3.798534 7.065307 8.270444 2.797854 1.480372 5.833503 4.671519 2.490869 3.392811 5.108832 6.356101 3.337527 4.586378 7.119386 0.000000 3.715682 7.308520 3.828814 6.247799 7.998505 1.264031 1.412644 5.868579 4.709066 2.497312 3.402619 5.189764 6.917039 3.399183 4.678308 6.765450 2.500657 0.000000 4.053665 6.930407 4.144565 5.432914 7.449913 2.450107 2.497474 5.649847 4.562675 2.872262 3.522660 4.971158 6.936716 3.540721 4.559719 6.223210 3.872825 1.523690 0.000000 2.639948 4.547488 6.943141 2.748597 2.936134 6.644159 4.958553 1.110078 2.131393 4.032648 2.609617 3.453702 2.145578 4.829249 4.612211 2.076502 5.712812 5.614082 5.424815 0.000000 3.729745 4.489873 7.172587 4.594914 3.949008 7.584497 5.539223 2.183886 2.832407 4.588491 3.408817 3.715152 1.103688 5.154630 4.799497 3.491743 5.752726 6.630457 6.884930 2.440138 0.000000 5.003902 3.031861 7.176378 4.115197 3.172599 8.481344 6.294747 2.210278 2.847651 5.060467 3.998339 3.115036 1.102018 5.175309 4.353950 2.934562 6.702883 7.380976 7.395279 3.085785 1.792752 0.000000 4.726769 4.398572 8.362035 4.065944 2.605264 8.815492 6.859428 2.181678 3.509694 5.785480 4.462452 4.300992 1.102711 6.251696 5.634175 2.701297 7.311441 7.783874 7.734956 2.496822 1.795548 1.782105 0.000000 6.060291 3.042439 3.119949 4.992826 6.171376 6.631207 4.650291 4.769901 3.469306 3.450057 3.895836 2.175412 5.366138 2.170514 1.091419 5.221160 5.385850 5.494455 5.324514 5.579858 5.629092 4.931288 6.367932 0.000000 4.277049 8.246994 4.381859 7.869212 9.164917 2.267906 2.087891 6.747412 5.635263 3.387116 4.283956 6.127181 7.323827 4.249719 5.569429 8.001731 1.101510 2.507158 4.023509 6.510851 6.693781 7.737461 8.234357 6.342229 0.000000 3.247423 7.129581 4.648506 6.966802 7.898110 3.569357 2.137895 5.422069 4.467103 2.789788 3.246425 5.099876 5.752152 3.795063 4.844665 6.821965 1.104807 3.241473 4.517578 5.231928 5.017952 6.171397 6.651531 5.723427 1.801241 0.000000 4.643995 7.109215 3.238512 7.497252 8.659581 3.531321 2.137694 6.245385 4.971464 2.804572 3.878594 5.124533 6.654014 3.184071 4.389998 7.523958 1.105017 3.212353 4.485465 6.303205 6.067493 6.828016 7.674936 5.018063 1.800102 1.805007 0.000000 4.719626 6.419683 3.443163 5.310384 7.409587 3.172590 2.815403 5.718111 4.490266 2.848047 3.672488 4.578364 7.009424 3.047499 3.967792 6.182042 4.212521 2.184055 1.104774 5.701084 7.058035 7.315910 7.864536 4.573736 4.507940 4.948271 4.581070 0.000000 3.371656 6.457523 4.783005 4.528436 6.519262 3.181020 2.810604 4.827467 3.942389 2.837123 3.011988 4.564344 6.191584 3.682031 4.472115 5.318512 4.222593 2.186251 1.104672 4.509220 6.214834 6.739184 6.901221 5.342468 4.511551 4.627895 4.935871 1.786030 0.000000 4.812557 7.931690 4.919496 6.191766 8.276127 2.544610 3.397758 6.599857 5.601549 3.954833 4.568702 6.028967 7.927969 4.590438 5.607396 7.077812 4.633759 2.134915 1.099519 6.287390 7.880097 8.431661 8.673534 6.314035 4.555616 5.317772 5.279872 1.794892 1.795306 0.000000 5.589340 4.048713 7.664154 0.995605 2.400615 8.259133 6.818819 3.289886 3.783935 5.678982 4.723835 4.069132 4.509407 5.818069 5.118905 1.968196 8.028071 7.080052 6.139686 3.586196 5.409700 4.779011 4.628008 5.653871 8.811088 7.953238 8.455092 5.973612 5.232900 6.807147 0.000000 0.1595482 0.1154494 0.0729221 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9180 NPrTT= 45240 LenC2= 8477 LenP2D= 27671. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.22D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -777.849054328181 -777.330111773772 0.518942554409 -777.894781285690 -0.564669511918 -778.156518403822 -0.261737118131 -778.185720176834 -0.029201773012 -778.215733891077 -0.030013714243 -778.218080743304 -0.002346852228 -778.218431038416 -0.000350295112 -778.218481444522 -0.000050406106 -778.218484680680 -0.000003236158 -778.218485586192 -0.000000905512 -778.218485667127 -0.000000080935 -778.218485672191 -0.000000005064 -778.218485673870 -0.000000001679 -778.218485673981 -0.000000000111 -778.218485674059 -0.000000000078 -778.218485674044 0.000000000015 -778.218485674052 -0.000000000008 -778.218485674 18 7.515012676970e+02 -4.496746902979e+03 1.619401856334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086521. IVT= 162483 IEndB= 162483 NGot= 939524096 MDV= 659617583 LenX= 659617583 LenY= 659570053 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.60551074e-01 -5.31044244e-01 7.11640291e-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 28 29 30 31 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006358538 0.011076476 -0.004726347 -0.012596760 -0.009598141 0.001969215 0.012093300 -0.004282722 0.001132214 0.021314692 -0.001325144 0.021363277 -0.067878821 0.004964727 -0.016781239 0.064638042 0.028352153 -0.009410660 -0.005978068 -0.004692552 -0.005253942 -0.003536755 0.013481912 -0.004453691 -0.011516326 0.013546468 0.001267198 0.022049128 0.007636236 0.000067662 0.000292286 -0.004483539 0.000829934 0.001583119 -0.004812069 0.000386579 -0.007858127 0.000518507 -0.011187775 -0.002028758 -0.001763518 0.000010494 -0.002289947 -0.016023614 0.004509854 0.045563048 0.001620550 0.011278341 0.006218746 0.003733299 0.002567224 -0.048376749 -0.025481370 -0.003884133 -0.003979652 0.004413171 0.018248984 -0.004037459 -0.018270484 0.001503057 0.003922676 0.001412549 -0.002315501 0.000504616 -0.001888566 0.000802407 -0.001550333 0.002162858 0.000952107 0.000401133 0.004943013 -0.001445346 -0.004989746 -0.001044921 0.003961489 -0.002380252 0.000066387 -0.001084021 -0.001178166 -0.001983885 -0.000091770 -0.001698567 -0.003350810 -0.000657008 -0.003264368 -0.000048637 -0.001731436 0.001973327 -0.000135731 -0.003384192 -0.001773792 0.001257396 -0.004442976 0.067878821 0.014428940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.233772570657 -778.233786201502 -0.000013630844 -778.233785360465 0.000000841036 -778.233786367891 -0.000001007425 -778.233786385233 -0.000000017342 -778.233786391395 -0.000000006162 -778.233786391651 -0.000000000256 -778.233786391756 -0.000000000105 -778.233786391767 -0.000000000011 -778.233786392 9 7.506937934883e+02 -4.461640328148e+03 1.602286084123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086521. IVT= 162483 IEndB= 162483 NGot= 939524096 MDV= 659617583 LenX= 659617583 LenY= 659570053 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.823574 -18.780408 -18.738886 -14.047671 -10.053986 -10.008563 -9.992996 -9.992047 -9.990359 -9.988196 -9.972453 -9.954191 -9.953606 -9.928005 -9.904461 -9.901460 -1.030614 -0.954202 -0.950825 -0.881730 -0.828055 -0.769658 -0.736244 -0.717276 -0.688420 -0.666330 -0.661908 -0.655329 -0.628571 -0.623944 -0.578762 -0.571981 -0.553349 -0.519331 -0.489411 -0.471544 -0.450862 -0.444777 -0.429997 -0.425814 -0.419088 -0.407466 -0.402391 -0.388653 -0.383922 -0.383707 -0.364260 -0.363015 -0.358383 -0.354683 -0.347781 -0.345834 -0.336771 -0.332398 -0.329566 -0.314008 -0.301740 -0.297998 -0.288536 -0.259521 -0.257490 -0.255630 -0.253777 -0.249007 -0.239538 -0.234375 -0.219060 -0.207057 -0.118815 -0.087526 -0.084604 -0.077754 -0.075701 -0.061185 -0.030042 0.007090 0.016591 0.026288 0.027152 0.032943 0.034424 0.038958 0.042232 0.043536 0.052456 0.065433 0.088272 0.106999 0.114282 0.120687 0.122728 0.128774 0.139642 0.141791 0.143387 0.153966 0.158167 0.162870 0.164544 0.168304 0.171386 0.176798 0.181176 0.193206 0.202779 0.210109 0.214725 0.227699 0.236652 0.250186 0.255422 0.262299 0.267712 0.274468 0.281084 0.289941 0.296984 0.307638 0.312435 0.322010 0.333338 0.338494 0.341597 0.348163 0.368203 0.373796 0.387248 0.390804 0.393851 0.403731 0.407758 0.419076 0.419926 0.436356 0.442382 0.446118 0.457422 0.465789 0.471768 0.475046 0.489446 0.505233 0.512595 0.513984 0.533575 0.539702 0.561654 0.602217 0.604624 0.615937 0.631167 0.655843 0.667035 0.690303 0.710928 0.740360 0.744635 0.769369 0.778858 0.797512 0.811182 0.821760 0.825508 0.832173 0.836369 0.864783 0.881904 0.901669 0.912536 0.924778 0.937616 0.969033 0.984401 0.991051 1.004444 1.014166 1.052360 1.068710 1.083010 1.087642 1.101493 1.115052 1.134415 1.145383 1.166110 1.168821 1.174991 1.197596 1.231060 1.263201 1.295585 1.340709 1.345235 1.422733 1.500802 1.582082 1.659330 1.717190 13.134114 13.955858 14.063237 22.256911 22.415597 22.430094 22.520447 22.543315 22.577314 22.593784 22.618133 22.646030 22.659758 22.674257 22.784439 31.534376 41.447432 41.534326 41.546254 29.115876 29.116759 29.117554 22.045845 15.957469 15.959047 15.955556 15.955859 15.956226 15.955914 15.955173 15.955882 15.953528 15.957180 15.956604 15.954632 2.509090 2.416408 2.855228 1.985578 1.573002 1.468043 1.398658 1.311271 1.461045 0.594256 1.054579 0.955193 1.550738 1.480407 1.473276 1.471536 1.589222 1.578656 1.211955 1.429487 1.489402 1.252039 1.677079 1.998114 1.351636 1.145065 1.123218 1.349349 1.107200 1.181434 1.568629 1.214382 1.251319 1.651613 1.290221 1.207544 1.590679 1.369673 1.401728 1.523722 0.985567 1.042755 2.247073 0.792851 0.699259 0.600964 0.733246 1.886408 0.934864 1.236358 1.901333 2.305440 1.273243 1.524468 1.499243 1.391733 1.305467 2.129149 2.097318 0.812298 0.392056 0.610299 0.389946 0.367561 0.867668 0.323407 0.467815 0.929539 0.426232 0.648305 1.769443 1.216347 1.406438 1.296025 1.796166 1.514286 1.283422 1.714346 1.167052 1.434534 1.036700 1.094951 1.257260 1.022742 1.425104 1.165906 1.259089 1.330886 1.449497 1.429196 1.619241 1.415329 1.394707 1.463815 1.484648 1.567890 1.575900 1.394708 1.329564 2.069768 1.616532 1.449867 1.438475 1.744816 1.614508 1.946375 2.214407 1.995069 1.807803 1.881048 2.023791 2.220422 1.993012 2.015335 1.812177 1.905984 1.856392 1.950061 1.900251 2.079605 1.824425 2.229917 1.982182 2.810888 2.308862 2.714489 1.989325 2.316439 2.161284 3.132024 2.325693 2.478061 2.390840 2.538775 2.253837 2.290469 2.221918 2.329976 1.995902 2.369686 1.835017 1.977026 2.408865 2.038228 2.382514 2.261811 2.163063 2.401607 2.499284 2.616906 2.642920 2.829537 2.778490 2.679928 2.955264 2.720276 2.744032 2.574769 2.529501 2.932776 2.750553 2.556184 2.558528 2.564362 2.585244 2.559823 2.665811 2.748729 2.680104 2.774855 2.588178 2.794206 2.111450 2.209886 2.621241 2.436897 2.847480 2.714617 4.250892 4.786527 5.110407 5.207393 2.889694 2.987424 2.999192 57.391250 57.402941 57.391744 57.377151 57.371388 57.390620 57.391222 57.383233 57.382084 57.378977 57.368212 57.378156 80.071426 105.852265 105.840518 105.845770 7.506937934883D+02 PT3720.900S 2017-11-19T16:38:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I I I O O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.166618 0.164644 0.168897 -0.405048 -0.174104 -0.227115 -0.277998 -0.368353 0.903935 0.704791 -0.780548 -0.612835 -0.680215 -0.559986 -0.092316 0.116307 -0.634466 0.197480 -0.775951 0.243892 0.237217 0.232760 0.255908 0.278046 0.278948 0.238628 0.241261 0.254941 0.256892 0.262755 0.385016 0.00000 -10.00856 -9.99300 -9.99205 -9.99036 -9.98820 -9.97245 -9.95419 -9.95361 -9.92800 -9.90446 -9.90146 -1.03061 -0.95420 -0.95082 -0.88173 -0.82805 -0.76966 -0.73624 -0.71728 -0.68842 -0.66633 -0.66191 -0.65533 -0.62857 -0.62394 -0.57876 -0.57198 -0.55335 -0.51933 -0.48941 -0.47154 -0.45086 -0.44478 -0.43000 -0.42581 -0.41909 -0.40747 -0.40239 -0.38865 -0.38392 -0.38371 -0.36426 -0.36302 -0.35838 -0.35468 -0.34778 -0.34583 -0.33677 -0.33240 -0.32957 -0.31401 -0.30174 -0.29800 -0.28854 -0.25952 -0.25749 -0.25563 -0.25378 -0.24901 -0.23954 -0.23437 -0.21906 -0.20706 -0.11882 -0.08753 -0.08460 -0.07775 -0.07570 -0.06118 -0.03004 0.00709 0.01659 0.02629 0.02715 0.03294 0.03442 0.03896 0.04223 0.04354 0.05246 0.06543 0.08827 0.10700 0.11428 0.12069 0.12273 0.12877 0.13964 0.14179 0.14339 0.15397 0.15817 0.16287 0.16454 0.16830 0.17139 0.17680 0.18118 0.19321 0.20278 0.21011 0.21472 0.22770 0.23665 0.25019 0.25542 0.26230 0.26771 0.27447 0.28108 0.28994 0.29698 0.30764 0.31244 0.32201 0.33334 0.33849 0.34160 0.34816 0.36820 0.37380 0.38725 0.39080 0.39385 0.40373 0.40776 0.41908 0.41993 0.43636 0.44238 0.44612 0.45742 0.46579 0.47177 0.47505 0.48945 0.50523 0.51259 0.51398 0.53358 0.53970 0.56165 0.60222 0.60462 0.61594 0.63117 0.65584 0.66703 0.69030 0.71093 0.74036 0.74464 0.76937 0.77886 0.79751 0.81118 0.82176 0.82551 0.83217 0.83637 0.86478 0.88190 0.90167 0.91254 0.92478 0.93762 0.96903 0.98440 0.99105 1.00444 1.01417 1.05236 1.06871 1.08301 1.08764 1.10149 1.11505 1.13442 1.14538 1.16611 1.16882 1.17499 1.19760 1.23106 1.26320 1.29559 1.34071 1.34524 1.42273 1.50080 1.58208 1.65933 1.71719 13.13411 13.95586 14.06324 22.25691 22.41560 22.43009 22.52045 22.54331 22.57731 22.59378 22.61813 22.64603 22.65976 22.67426 22.78444 31.53438 41.44743 41.53433 41.54625 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 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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|31 H 1S|2S 1.03942 0.96814 1.07041 0.73249 1.01770 0.80230 0.35650 0.78431 0.03232 0.01358 0.02932 1.03928 0.96820 0.79883 0.97492 1.05302 0.42519 0.69222 0.83095 0.01287 0.02650 0.02774 1.03775 0.96341 0.83341 0.94428 1.04521 0.47571 0.64230 0.82268 0.01582 0.02824 0.02845 1.13237 0.85936 0.95417 0.89174 1.18762 1.26561 0.99071 0.40867 0.50413 0.20680 1.13254 0.85913 0.97858 0.85026 1.05326 1.01976 1.30104 0.20183 0.36423 0.44789 1.13253 0.85919 0.97322 0.86433 1.03460 1.05588 1.28509 0.25014 0.37017 0.43688 1.15916 0.83106 0.81069 0.75245 0.97570 1.13808 0.97365 0.11661 0.35425 0.14222 1.17426 0.81396 0.72229 0.63855 0.86144 0.92341 0.86714 0.07718 0.19085 0.08770 1.17439 0.81388 0.75533 0.39370 0.90162 0.87982 0.79699 -0.21699 -0.39489 0.08651 1.17434 0.81394 0.75624 0.32971 0.85068 0.88834 0.83873 -0.11733 -0.32484 0.10259 1.17458 0.81366 0.73750 0.81301 0.92436 0.76923 0.80941 0.26251 0.13976 0.29425 1.17454 0.81376 0.73876 0.77752 0.81149 0.88706 0.81770 0.14178 0.14116 0.27381 1.17423 0.81433 0.72396 0.70381 0.91936 0.94045 0.85160 0.18182 0.21544 0.13910 1.17455 0.81379 0.74124 0.75049 0.84204 0.86436 0.81387 0.14063 0.10109 0.28301 1.17438 0.81400 0.75864 0.50517 0.88757 0.94533 0.78984 -0.16487 0.19991 0.19791 1.17470 0.81388 0.80732 0.25912 0.87139 0.70946 0.83191 0.08685 0.19036 0.10241 1.17425 0.81434 0.73206 0.71451 0.94345 0.96172 0.78159 0.19883 0.20680 0.09752 1.17462 0.81414 0.79417 0.24686 0.83367 0.74623 0.87283 0.06829 0.14030 0.11091 1.17418 0.81426 0.72654 0.71896 0.93497 0.93677 0.87033 0.20172 0.21246 0.16529 0.50166 0.24915 0.50987 0.25906 0.50805 0.25862 0.50649 0.23840 0.51112 0.20936 0.50171 0.21681 0.51067 0.25145 0.51038 0.24923 0.50499 0.24382 0.50497 0.24083 0.50587 0.23063 0.47186 0.14355 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 31 I I I O O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.153514 0.150287 0.162720 -0.401175 -0.208522 -0.262038 -0.253856 -0.356778 0.809641 0.687601 -0.738287 -0.577588 -0.664094 -0.525060 -0.107865 0.152607 -0.625060 0.197980 -0.755471 0.249191 0.231072 0.233322 0.255106 0.279525 0.281480 0.237882 0.240386 0.251189 0.254202 0.263502 0.384590 0.00000 -8.16097251e-01 -6.00576568e-01 5.34414599e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0743 -1.5265 0.0136 2.5755 -182.1120 -150.6479 -145.0233 -7.2553 -4.8069 -1.4085 -22.8509 8.6131 14.2378 -7.2553 -4.8069 -1.4085 -36.0916 120.2267 26.4246 -12.8711 -37.3915 7.2298 -10.9460 57.0486 6.0011 -3.7717 -7634.7127 -3187.5176 -1070.8844 -155.5165 -73.2920 -61.2515 221.7534 -50.5533 317.4679 -1636.3340 -1142.7137 -731.2538 73.9447 5.0631 -26.7646 0 -778.2337864 7.743E-9 2.119E-5 -16.9891139,6.4036632,10.5854507,-5.3941257,-3.5738483,-1.0471484 C01 [X(C12H12I3N1O3)] -0.8160973 -0.6005766 0.0053441 @ 0.000010736 0.000000376 -0.000022612 0.000022408 -0.000001848 0.000021908 -0.000012788 0.000025953 0.000023445 -0.000008298 0.000016927 -0.000066427 -0.000019873 0.000013690 -0.000011382 0.000020982 0.000002789 0.000011105 -0.000047945 -0.000002312 -0.000012552 -0.000013311 -0.000042942 -0.000018887 0.000006382 0.000002827 -0.000003469 0.000005662 -0.000030304 0.000001480 -0.000005797 -0.000014240 0.000001901 0.000033988 -0.000027677 0.000027934 -0.000027281 -0.000022143 -0.000025566 -0.000014744 0.000031060 0.000021868 -0.000014507 0.000036605 0.000009348 0.000036704 0.000046687 0.000008120 0.000001509 -0.000027847 0.000017233 -0.000008925 -0.000025173 0.000022121 -0.000010213 0.000045397 0.000003635 -0.000000592 0.000045846 -0.000006732 0.000008981 -0.000018479 0.000003924 0.000008317 -0.000000556 -0.000002711 0.000014941 -0.000019646 -0.000011321 -0.000002911 0.000000733 0.000033961 0.000013575 -0.000026445 0.000001563 -0.000005148 -0.000040624 0.000005829 0.000011002 -0.000023629 0.000015839 0.000016156 0.000011070 -0.000005003 0.000003834 -0.000003967 -0.000018675 -0.000007786 0.000019537 -0.000012828 -0.000015059 0.000028336 -0.000013052 586.8467100000001 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211493 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 586.8467100000001 0 1 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15882.inp" -scrdir="/scratch/" chk=000211493-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 000211493 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 31 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000294 0.000081 0.110171 0.031058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.299447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.4266627356 217 489 217 68 68 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 31 31 31 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 0 586.8467100000001 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295063 0.000000 6.141151 6.035178 0.000000 4.682169 3.623296 6.891536 0.000000 5.549162 3.790731 8.484048 2.322789 0.000000 4.452333 8.546549 4.574660 7.439000 9.156463 0.000000 3.204532 6.423748 3.302275 5.896109 7.381499 2.328089 0.000000 3.373799 3.461957 6.543268 2.423048 2.480278 6.992873 5.072888 0.000000 3.144921 3.163305 5.015664 2.811602 3.720320 5.893303 3.824711 1.527614 0.000000 3.067166 4.993205 3.115210 4.739780 6.167238 3.643941 1.431770 3.911145 2.517663 0.000000 2.166844 4.463560 4.440264 3.736714 4.918517 4.530997 2.498654 2.576360 1.427483 1.427839 0.000000 4.453367 2.158728 4.409046 3.245387 4.206653 6.414032 4.270575 2.595351 1.425291 2.839093 2.414832 0.000000 4.146412 3.727661 7.291032 3.780088 2.906106 7.973655 5.914508 1.548424 2.567866 4.791893 3.541893 3.327322 0.000000 4.408619 4.381061 2.145138 4.959278 6.412723 4.519852 2.482013 4.398785 2.871372 1.420780 2.431935 2.433934 5.199624 0.000000 4.969149 3.033625 3.074106 4.335662 5.581730 5.857511 3.773551 3.897820 2.486389 2.463893 2.804432 1.409663 4.605667 1.407002 0.000000 4.542221 3.326716 7.325707 1.401438 1.248198 7.937647 6.168506 1.532015 2.579255 4.957921 3.737004 3.187843 2.553735 5.246886 4.526568 0.000000 3.750414 7.202760 3.798533 7.065308 8.270445 2.797855 1.480373 5.833504 4.671519 2.490870 3.392812 5.108832 6.356101 3.337527 4.586379 7.119386 0.000000 3.715682 7.308519 3.828814 6.247798 7.998504 1.264031 1.412644 5.868579 4.709065 2.497311 3.402619 5.189764 6.917039 3.399183 4.678308 6.765449 2.500658 0.000000 4.053665 6.930406 4.144565 5.432913 7.449912 2.450107 2.497474 5.649847 4.562675 2.872262 3.522660 4.971158 6.936716 3.540722 4.559719 6.223209 3.872826 1.523690 0.000000 2.639947 4.547488 6.943141 2.748597 2.936134 6.644158 4.958552 1.110078 2.131392 4.032648 2.609616 3.453701 2.145578 4.829249 4.612211 2.076502 5.712812 5.614081 5.424814 0.000000 3.729745 4.489873 7.172587 4.594914 3.949008 7.584498 5.539223 2.183886 2.832407 4.588491 3.408818 3.715152 1.103689 5.154631 4.799498 3.491742 5.752727 6.630457 6.884930 2.440139 0.000000 5.003902 3.031861 7.176378 4.115197 3.172598 8.481345 6.294747 2.210278 2.847652 5.060468 3.998339 3.115037 1.102019 5.175310 4.353951 2.934562 6.702884 7.380977 7.395279 3.085785 1.792752 0.000000 4.726769 4.398572 8.362035 4.065945 2.605265 8.815492 6.859428 2.181677 3.509694 5.785480 4.462452 4.300992 1.102710 6.251696 5.634175 2.701298 7.311441 7.783873 7.734956 2.496823 1.795547 1.782105 0.000000 6.060291 3.042439 3.119949 4.992827 6.171375 6.631208 4.650291 4.769902 3.469306 3.450058 3.895837 2.175412 5.366138 2.170514 1.091419 5.221160 5.385850 5.494455 5.324514 5.579858 5.629093 4.931288 6.367932 0.000000 4.277049 8.246993 4.381858 7.869211 9.164916 2.267907 2.087891 6.747412 5.635263 3.387115 4.283956 6.127181 7.323827 4.249718 5.569428 8.001730 1.101509 2.507159 4.023510 6.510850 6.693781 7.737461 8.234356 6.342229 0.000000 3.247423 7.129582 4.648505 6.966802 7.898110 3.569358 2.137895 5.422070 4.467103 2.789789 3.246426 5.099876 5.752152 3.795063 4.844666 6.821965 1.104808 3.241474 4.517578 5.231928 5.017953 6.171398 6.651531 5.723428 1.801240 0.000000 4.643995 7.109215 3.238512 7.497253 8.659581 3.531321 2.137695 6.245386 4.971464 2.804572 3.878595 5.124534 6.654015 3.184071 4.389998 7.523958 1.105017 3.212353 4.485465 6.303205 6.067494 6.828017 7.674936 5.018063 1.800101 1.805007 0.000000 4.719626 6.419682 3.443163 5.310383 7.409586 3.172590 2.815402 5.718111 4.490266 2.848046 3.672488 4.578363 7.009423 3.047498 3.967791 6.182041 4.212521 2.184054 1.104774 5.701083 7.058034 7.315910 7.864535 4.573736 4.507940 4.948271 4.581070 0.000000 3.371657 6.457523 4.783005 4.528436 6.519261 3.181020 2.810604 4.827468 3.942388 2.837122 3.011988 4.564344 6.191583 3.682031 4.472114 5.318511 4.222593 2.186250 1.104671 4.509219 6.214834 6.739183 6.901221 5.342468 4.511551 4.627895 4.935871 1.786029 0.000000 4.812558 7.931690 4.919496 6.191765 8.276126 2.544610 3.397758 6.599858 5.601548 3.954832 4.568702 6.028967 7.927969 4.590439 5.607396 7.077811 4.633759 2.134915 1.099519 6.287389 7.880097 8.431661 8.673534 6.314035 4.555617 5.317772 5.279872 1.794893 1.795306 0.000000 5.589340 4.048712 7.664155 0.995605 2.400614 8.259133 6.818819 3.289886 3.783935 5.678982 4.723834 4.069132 4.509406 5.818070 5.118905 1.968196 8.028072 7.080051 6.139686 3.586196 5.409700 4.779010 4.628008 5.653871 8.811088 7.953238 8.455093 5.973612 5.232900 6.807147 0.000000 C12H12I3NO3 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 0 586.8467100000001 AuxInfo=1/0/N:13,19,17,15,8,18,12,14,9,11,10,16,2,3,1,7,6,4,5/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:31IIIOO1O1NCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s9s10;s2s9;s8;s3s10;s12s14;s4s5s8;s7;s6s7;s18;s8;s13;s13;s13;s15;s17;s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1595482 0.1154494 0.0729221 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= 9180 NPrTT= 45240 LenC2= 8477 LenP2D= 27671. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 4.22D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -777.868831382485 -777.256070091129 0.612761291356 -777.845060779094 -0.588990687965 -778.207803166805 -0.362742387711 -778.215063201082 -0.007260034277 -778.230926940243 -0.015863739161 -778.233424067661 -0.002497127418 -778.233640348290 -0.000216280629 -778.233672660816 -0.000032312525 -778.233677879197 -0.000005218382 -778.233680203300 -0.000002324102 -778.233682612583 -0.000002409283 -778.233683619558 -0.000001006975 -778.233683708883 -0.000000089325 -778.233683712484 -0.000000003601 -778.233683714384 -0.000000001899 -778.233683714420 -0.000000000037 -778.233683714430 -0.000000000010 -778.233683714 18 7.506937587564e+02 -4.461639832728e+03 1.602285727522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086873. IVT= 162835 IEndB= 162835 NGot= 939524096 MDV= 659617231 LenX= 659617231 LenY= 659569701 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523565 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284933522. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 5.86D+02 9.99D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.65D+02 3.30D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 6.06D-01 9.75D-02. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 5.54D-04 2.21D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 1.08D-07 3.51D-05. 17 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.71D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 5.67D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.429 4.925 250.464 5.066 -3.389 129.385 547.461 21.808 467.163 18.898 -8.693 199.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2811.200S 2017-11-19T16:50:05.000+01:00 -18.82358 -18.78041 -18.73889 -14.04768 -10.05400 -10.00857 -9.99299 -9.99204 -9.99037 -9.98819 -9.97245 -9.95420 -9.95360 -9.92800 -9.90446 -9.90146 -1.03062 -0.95420 -0.95083 -0.88173 -0.82805 -0.76966 -0.73625 -0.71728 -0.68842 -0.66633 -0.66191 -0.65533 -0.62857 -0.62395 -0.57877 -0.57198 -0.55335 -0.51933 -0.48942 -0.47154 -0.45086 -0.44478 -0.43000 -0.42582 -0.41909 -0.40747 -0.40240 -0.38866 -0.38392 -0.38371 -0.36426 -0.36302 -0.35839 -0.35469 -0.34778 -0.34584 -0.33677 -0.33240 -0.32957 -0.31401 -0.30174 -0.29800 -0.28854 -0.25951 -0.25751 -0.25562 -0.25378 -0.24901 -0.23954 -0.23438 -0.21906 -0.20706 -0.11882 -0.08753 -0.08461 -0.07776 -0.07571 -0.06119 -0.03005 0.00708 0.01658 0.02628 0.02714 0.03295 0.03443 0.03895 0.04222 0.04354 0.05249 0.06543 0.08827 0.10698 0.11428 0.12068 0.12273 0.12877 0.13963 0.14179 0.14340 0.15397 0.15818 0.16286 0.16455 0.16830 0.17138 0.17679 0.18118 0.19320 0.20280 0.21010 0.21471 0.22773 0.23665 0.25016 0.25544 0.26228 0.26770 0.27446 0.28109 0.28993 0.29697 0.30770 0.31245 0.32200 0.33335 0.33850 0.34159 0.34817 0.36818 0.37380 0.38729 0.39083 0.39389 0.40375 0.40776 0.41908 0.41994 0.43637 0.44243 0.44615 0.45746 0.46577 0.47177 0.47506 0.48945 0.50522 0.51261 0.51398 0.53356 0.53970 0.56166 0.60224 0.60466 0.61596 0.63116 0.65584 0.66705 0.69033 0.71094 0.74038 0.74463 0.76937 0.77888 0.79753 0.81118 0.82179 0.82552 0.83217 0.83635 0.86480 0.88192 0.90169 0.91257 0.92481 0.93763 0.96904 0.98443 0.99106 1.00446 1.01418 1.05237 1.06874 1.08302 1.08766 1.10150 1.11506 1.13446 1.14540 1.16613 1.16882 1.17499 1.19760 1.23113 1.26322 1.29560 1.34072 1.34523 1.42273 1.50081 1.58208 1.65934 1.71717 13.13411 13.95583 14.06320 22.25691 22.41559 22.43009 22.52045 22.54332 22.57731 22.59378 22.61813 22.64603 22.65976 22.67426 22.78444 31.53437 41.44742 41.53432 41.54625 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 31 I I I O O O N C C C C C C C C C C C C H H H H H H H H H H H H 0.153432 0.150309 0.162702 -0.401148 -0.208513 -0.262042 -0.253832 -0.356817 0.809676 0.687656 -0.738207 -0.577796 -0.664030 -0.524953 -0.107923 0.152599 -0.625125 0.197967 -0.755406 0.249190 0.231052 0.233325 0.255106 0.279551 0.281489 0.237895 0.240391 0.251185 0.254165 0.263506 0.384593 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 I I I O O O N C C C C C C C C C C C C 0.153432 0.150309 0.162702 -0.016555 -0.208513 -0.262042 -0.253832 -0.107626 0.809676 0.687656 -0.738207 -0.577796 0.055454 -0.524953 0.171628 0.152599 0.134650 0.197967 0.013451 0.00000 -8.42754063e-01 -5.38052130e-01 -1.65317587e-01 3.01429043e+02 4.92472245e+00 2.50463584e+02 5.06606807e+00 -3.38894442e+00 1.29385161e+02 -8.6878 -4.7569 -0.0004 -0.0003 0.0002 7.6470 27.8433 28.6051 52.3310 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 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|A|A|A 27.7975 28.5451 52.3246 56.8468 71.4361 80.8986 86.3053 88.8175 99.6533 100.9365 116.0820 140.6445 147.3282 157.6674 159.8731 161.2529 177.9882 189.7810 209.0617 267.8056 295.1158 314.7031 332.8449 353.4028 382.3400 451.2359 458.9418 478.2787 491.8014 524.0130 549.1525 578.3694 607.1807 621.4558 633.4931 673.1197 698.1810 716.2299 763.4537 780.4077 843.4752 879.4902 940.4799 969.7370 997.1667 1009.3428 1028.9285 1035.7285 1080.0338 1111.5853 1118.6506 1126.3192 1149.2297 1219.1574 1239.5273 1261.1527 1270.1009 1296.9061 1305.6413 1330.6679 1353.0387 1382.5774 1393.0085 1398.6924 1423.4027 1445.4087 1466.2620 1467.8913 1477.7212 1479.9707 1484.0957 1507.3323 1535.0360 1616.1477 1657.9107 2963.3974 2982.2680 2994.0870 3004.7262 3068.8503 3080.9035 3104.0684 3111.9990 3113.3884 3132.8492 3183.4602 3516.5982 9.6170 7.4647 6.8166 6.9283 1.3795 13.9141 21.8412 8.7515 11.8957 2.3015 6.0039 1.2520 3.8677 3.0623 13.0211 3.8436 1.6063 2.0444 4.1065 5.4470 4.4089 5.1158 5.6906 5.3463 5.5551 4.3227 4.7308 7.8026 3.8655 4.0306 3.8309 3.1748 3.6265 4.7481 1.7578 7.9691 7.1298 4.5019 7.4182 4.1332 3.0919 1.3946 2.8650 1.8632 2.3412 4.0724 2.3532 1.6502 2.3091 2.3366 2.5750 1.3424 1.9003 2.1820 3.1735 1.6794 2.1557 2.3921 5.5742 2.8900 2.6879 1.2414 1.3469 2.0526 1.4388 1.0780 1.0448 1.0484 1.0827 1.0636 1.0558 8.8330 8.8991 7.4446 9.1420 1.0788 1.0335 1.0378 1.0353 1.1027 1.0981 1.1006 1.0990 1.1000 1.0991 1.0931 1.0641 0.0044 0.0036 0.0110 0.0132 0.0041 0.0537 0.0959 0.0407 0.0696 0.0138 0.0477 0.0146 0.0495 0.0449 0.1961 0.0589 0.0300 0.0434 0.1057 0.2302 0.2262 0.2985 0.3714 0.3934 0.4785 0.5186 0.5871 1.0516 0.5509 0.6521 0.6807 0.6257 0.7877 1.0804 0.4156 2.1274 2.0477 1.3607 2.5475 1.4831 1.2960 0.6356 1.4930 1.0323 1.3716 2.4444 1.4678 1.0430 1.5870 1.7011 1.8985 1.0034 1.4787 1.9109 2.8727 1.5738 2.0489 2.3705 5.5986 3.0150 2.8992 1.3981 1.5399 2.3659 1.7175 1.3269 1.3234 1.3309 1.3929 1.3726 1.3701 11.8243 12.3547 11.4565 14.8052 5.5817 5.4155 5.4814 5.5071 6.1187 6.1410 6.2481 6.2708 6.2822 6.3559 6.5272 7.7532 0.1157 0.4941 0.8519 0.2019 1.7312 0.9239 0.3097 0.0027 0.0899 0.4539 0.1007 1.6699 1.1424 1.4807 0.2183 0.8983 0.2047 0.4150 0.9995 1.8503 3.9373 4.7358 6.7090 2.2160 0.2172 4.4609 24.3210 16.1971 23.2331 18.4774 6.9058 4.9779 38.4066 2.4402 63.9029 6.5541 78.7287 11.4303 3.5299 35.0175 1.5731 10.3008 5.1366 37.1941 5.9888 60.2630 112.1132 6.4830 21.4496 25.2953 52.6499 1.0684 109.0977 7.4985 74.0417 12.3369 9.0462 65.1915 23.5785 83.7305 50.9139 43.5886 9.3315 117.7874 123.5477 34.3452 8.9300 14.7925 19.5084 8.1443 15.7214 39.3601 8.5643 279.6076 272.7808 31.7260 44.9494 5.4385 19.4564 15.7390 5.2693 10.4742 0.1168 9.9039 11.1004 0.2499 31.9400 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.01 -0.01 0.13 0.01 0.00 -0.11 -0.08 0.20 -0.13 -0.04 0.06 -0.25 -0.05 -0.04 0.19 0.00 0.01 0.07 0.00 -0.01 -0.16 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.05 -0.14 -0.20 0.01 0.00 -0.03 0.01 0.00 0.00 -0.04 0.08 -0.18 0.06 0.06 0.10 -0.05 -0.04 0.11 -0.11 -0.10 0.07 -0.01 0.01 -0.24 0.08 -0.20 -0.20 0.08 -0.18 -0.13 0.04 -0.15 -0.29 0.01 0.00 0.01 0.05 0.07 0.16 0.08 0.07 0.10 0.10 0.08 0.07 -0.07 -0.11 0.04 -0.14 -0.14 0.04 -0.16 -0.08 0.12 -0.11 0.26 -0.15 -0.01 0.01 0.10 0.00 -0.01 0.00 0.00 0.01 0.03 -0.16 0.04 -0.07 -0.08 0.00 -0.20 0.12 -0.05 -0.29 -0.01 0.00 -0.10 -0.01 0.00 -0.05 -0.01 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.04 0.08 -0.03 -0.10 0.00 0.00 0.04 0.00 0.00 0.07 -0.08 0.01 -0.12 -0.13 -0.02 -0.16 0.12 -0.02 -0.17 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