Gaussian 09 GINC-KIMIK2062 CBGUSER 000039975 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.6049031999998 0 1 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11562.inp" -scrdir="/scratch/" chk=000039975.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039975 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 35 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7249 1.3395 1.3611 1.3849 1.3668 1.4318 1.236 1.2534 1.2534 1.4229 1.3949 1.3949 1.4582 1.3949 1.395 1.3948 1.0875 1.3948 1.0866 1.087 1.3839 1.3846 1.395 1.3947 1.0861 1.3948 1.087 1.395 1.086 1.094 1.0931 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 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 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 117.6974 116.7177 122.2664 118.8639 118.8697 120.0028 121.5707 118.4265 120.0274 119.9783 119.9943 121.1029 118.8926 120.0045 119.9968 119.0452 120.9481 120.0059 120.2857 119.7084 119.9958 122.2771 117.7271 120.4765 117.9718 121.5517 124.2812 111.4254 124.2934 121.7525 119.0169 119.2306 119.2185 121.6136 119.164 119.9936 120.9021 119.1043 120.0032 120.0213 119.9753 120.013 119.9847 120.0023 110.1801 108.1402 110.1333 108.8077 110.7011 108.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 19 -44.993 134.9966 119.9877 -60.047 -0.0011 -179.9445 -61.0097 -179.8164 61.3928 -179.9981 -0.0013 -0.0176 179.9792 179.9979 0.0011 -0.0098 179.9934 -0.0059 -178.8729 -179.9984 1.1346 -90.0514 90.0052 89.941 -90.0024 179.9932 -1.1617 0.0037 178.8487 -179.9863 -0.0248 0.0033 179.9648 -179.991 0.0108 0.0059 -179.9923 -0.0081 179.9902 -179.9698 0.0285 0.0241 179.9763 -179.9399 0.0122 -179.98 -0.6965 -0.015 179.2685 179.9491 -0.0429 -0.0044 -179.9964 0.0101 179.849 -179.2912 0.5477 -179.9952 -0.0003 -0.0031 179.9918 179.9924 -0.0026 0.1533 -179.8416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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= 11935 NPrTT= 61913 LenC2= 10068 LenP2D= 32180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.63D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00159 0.00257 0.01396 0.01597 0.01953 0.01990 0.02060 0.02103 0.02145 0.02152 0.02158 0.02163 0.02167 0.02175 0.02202 0.02207 0.02218 0.02239 0.02318 0.02417 0.02698 0.03158 0.04055 0.05642 0.09884 0.10364 0.10752 0.14964 0.15202 0.15435 0.15838 0.15978 0.15994 0.16017 0.16070 0.16179 0.19474 0.19651 0.22135 0.22548 0.22972 0.23427 0.23841 0.24465 0.24816 0.24847 0.24987 0.25040 0.25132 0.25537 0.26033 0.27322 0.29490 0.30381 0.34297 0.34346 0.34466 0.34940 0.35154 0.35200 0.35216 0.35263 0.35268 0.35363 0.36963 0.38692 0.39547 0.42332 0.42744 0.42975 0.43237 0.44527 0.46151 0.46572 0.46587 0.47058 0.47797 0.48871 0.49659 0.50814 0.53124 0.55056 0.58383 0.77267 0.81744 0.88132 RFO step: Lambda=-1.83744975D-08. 1 2 0.00061939 0.00000018 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.41515 2.65196 2.65969 2.68120 2.62151 2.80443 2.36343 2.44169 2.44171 2.79150 2.67920 2.66555 2.84678 2.67071 2.67376 2.67119 2.06680 2.65017 2.06531 2.06533 2.67530 2.66651 2.66040 2.66565 2.06649 2.65772 2.06468 2.65727 2.06501 2.08361 2.07549 2.08354 2.09369 2.02084 2.16633 2.05581 2.06036 2.07198 2.16665 2.04396 2.15542 2.01205 2.11536 2.11282 2.05080 2.11720 2.09058 2.07794 2.11463 2.07983 2.08092 2.12222 2.09050 2.07438 2.11812 2.11823 2.06692 2.09323 2.17406 1.93079 2.17406 2.09508 2.08139 2.10668 2.10210 2.06872 2.11234 2.05505 2.12114 2.10698 2.05933 2.12381 2.10005 2.06067 2.07261 2.14990 1.90443 1.82807 1.92732 1.93913 1.91649 1.94651 0.13746 -3.03252 1.40106 -1.84590 -0.17893 3.05805 -1.17457 3.03118 0.93347 2.77015 -0.44441 -0.40957 2.65905 3.01982 -0.04601 -0.15994 3.05742 0.02712 -3.12376 -3.07899 0.05331 -0.92554 2.31144 2.17845 -0.86775 3.11987 -0.01223 0.00829 -3.12381 -3.13965 0.02413 -0.02573 3.13805 -3.03951 0.08155 0.02892 -3.13321 0.00716 -3.11337 3.12602 0.00549 -0.08249 3.04991 -3.11715 0.01526 -3.04891 0.08340 -0.01113 3.12118 3.12394 -0.01145 -0.00853 3.13926 0.00060 3.14038 -3.13148 0.00831 -3.13826 -0.00231 -0.00281 3.13314 -3.14101 0.00626 0.00237 -3.13355 0.00004 0.00000 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00001 -0.00002 -0.00016 -0.00004 -0.00003 0.00000 0.00002 0.00001 0.00006 0.00002 -0.00002 0.00002 0.00005 -0.00005 -0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00022 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00006 -0.00007 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00006 0.00003 -0.00009 0.00000 0.00001 -0.00002 -0.00006 -0.00001 0.00007 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00006 -0.00002 0.00004 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00005 -0.00001 -0.00062 -0.00046 0.00004 -0.00001 0.00006 0.00007 0.00049 0.00045 0.00045 0.00014 0.00010 0.00013 0.00009 -0.00002 0.00003 -0.00008 -0.00003 0.00003 0.00003 0.00009 0.00008 0.00011 0.00012 0.00005 0.00005 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00012 0.00007 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00006 0.00003 0.00005 -0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00035 0.00019 -0.00063 -0.00059 -0.00006 -0.00001 0.00014 0.00015 0.00018 0.00004 0.00000 0.00003 -0.00001 -0.00013 -0.00009 -0.00019 -0.00015 0.00002 0.00003 0.00008 0.00009 0.00018 0.00023 0.00013 0.00017 -0.00010 -0.00011 0.00008 0.00007 0.00005 0.00012 -0.00011 -0.00004 0.00009 0.00001 0.00005 -0.00002 0.00005 0.00013 -0.00002 0.00005 0.00008 0.00005 0.00004 0.00001 -0.00006 -0.00010 -0.00002 -0.00006 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00002 0.00003 0.00007 0.00002 -0.00007 0.00004 -0.00006 -0.00003 0.00006 -0.00007 0.00002 0.00019 0.00001 -0.00003 -0.00022 -0.00004 -0.00007 0.00001 0.00002 -0.00001 0.00008 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00022 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00007 -0.00004 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00005 -0.00006 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00013 0.00000 -0.00013 0.00000 -0.00001 0.00001 -0.00008 -0.00003 0.00011 0.00006 -0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00026 -0.00028 -0.00058 -0.00060 0.00001 0.00005 0.00063 0.00060 0.00062 0.00019 0.00011 0.00016 0.00008 -0.00015 -0.00006 -0.00027 -0.00018 0.00005 0.00006 0.00016 0.00017 0.00030 0.00035 0.00018 0.00023 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00010 0.00004 0.00001 -0.00004 0.00004 0.00010 0.00000 0.00006 0.00005 0.00003 0.00005 0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00004 0.00001 0.00007 -0.00001 0.00006 3.41534 2.65197 2.65966 2.68098 2.62147 2.80436 2.36344 2.44170 2.44169 2.79158 2.67922 2.66553 2.84678 2.67074 2.67372 2.67114 2.06680 2.65021 2.06531 2.06533 2.67531 2.66655 2.66036 2.66564 2.06650 2.65773 2.06467 2.65726 2.06501 2.08362 2.07549 2.08355 2.09392 2.02087 2.16633 2.05578 2.06038 2.07195 2.16671 2.04392 2.15538 2.01207 2.11538 2.11281 2.05078 2.11722 2.09058 2.07799 2.11457 2.07981 2.08096 2.12219 2.09050 2.07437 2.11813 2.11835 2.06692 2.09310 2.17407 1.93078 2.17407 2.09500 2.08136 2.10679 2.10216 2.06867 2.11232 2.05502 2.12117 2.10698 2.05933 2.12377 2.10009 2.06064 2.07264 2.14989 1.90448 1.82808 1.92733 1.93913 1.91646 1.94648 0.13719 -3.03280 1.40048 -1.84650 -0.17892 3.05811 -1.17395 3.03178 0.93409 2.77034 -0.44430 -0.40941 2.65914 3.01967 -0.04607 -0.16020 3.05723 0.02718 -3.12370 -3.07882 0.05348 -0.92524 2.31179 2.17863 -0.86752 3.11985 -0.01225 0.00828 -3.12382 -3.13968 0.02414 -0.02578 3.13804 -3.03941 0.08159 0.02893 -3.13325 0.00720 -3.11327 3.12602 0.00555 -0.08244 3.04995 -3.11710 0.01530 -3.04894 0.08335 -0.01116 3.12113 3.12393 -0.01149 -0.00853 3.13924 0.00057 3.14037 -3.13148 0.00832 -3.13826 -0.00237 -0.00279 3.13310 -3.14100 0.00633 0.00236 -3.13349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.002683 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.506320e-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 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.8072 1.4034 1.4074 1.4188 1.3872 1.484 1.2507 1.2921 1.2921 1.4772 1.4178 1.4105 1.5064 1.4133 1.4149 1.4135 1.0937 1.4024 1.0929 1.0929 1.4157 1.4111 1.4078 1.4106 1.0935 1.4064 1.0926 1.4062 1.0928 1.1026 1.0983 1.1026 -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 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 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 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 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.9598 115.7859 124.1215 117.7891 118.0501 118.7159 124.1396 117.1104 123.4964 115.2818 121.2015 121.0557 117.5022 121.3064 119.7812 119.0573 121.1593 119.1654 119.2277 121.5943 119.7769 118.8532 121.3592 121.3654 118.4258 119.933 124.5647 110.6264 124.5647 120.0395 119.2547 120.7038 120.4412 118.5287 121.0279 117.7458 121.5322 120.721 117.9907 121.6854 120.3237 118.0675 118.7517 123.1801 109.1157 104.7406 110.4271 111.1041 109.8068 111.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 7.8757 -173.7508 80.2748 -105.7624 -10.2519 175.2136 -67.2982 173.674 53.4837 158.718 -25.4628 -23.4667 152.3525 173.0229 -2.6364 -9.1636 175.177 1.5541 -178.9784 -176.4129 3.0546 -53.0296 132.436 124.8161 -49.7184 178.7554 -0.7006 0.4748 -178.9812 -179.8887 1.3827 -1.4743 179.797 -174.151 4.6723 1.657 -179.5196 0.4103 -178.3828 179.1078 0.3146 -4.7264 174.7472 -178.5996 0.874 -174.6896 4.7784 -0.6376 178.8303 178.9888 -0.6561 -0.4889 179.8662 0.0341 179.9305 -179.4204 0.4759 -179.8091 -0.1324 -0.1612 179.5156 -179.9666 0.3588 0.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.6049031999998 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059769 0.000000 3.006461 5.492220 0.000000 6.763622 7.267489 5.424732 0.000000 6.379512 8.337981 5.544063 2.301880 0.000000 8.660971 10.394895 6.261175 4.615075 4.672278 0.000000 8.163869 9.680890 6.289435 2.901562 2.860300 2.195262 0.000000 7.764617 9.457669 5.573543 3.432118 3.469594 1.253365 1.253373 0.000000 5.475559 7.260563 3.658793 2.334616 2.384279 3.578777 2.750313 2.453761 0.000000 3.973882 6.233815 1.361122 4.397968 4.515693 4.928982 4.952907 4.212446 2.415948 0.000000 6.420215 8.262586 4.150863 3.202811 3.282948 2.305926 2.306003 1.422879 1.394909 2.789741 0.000000 4.155532 6.165275 2.387166 3.161060 3.239093 4.721922 4.143795 3.725732 1.394851 1.394890 2.416036 0.000000 5.199101 7.376809 2.386700 4.914175 5.048132 4.099130 4.720508 3.707693 2.789645 1.395034 2.415799 2.416076 0.000000 6.304299 8.313905 3.658537 4.428011 4.547240 2.704657 3.560516 2.426485 2.416003 2.416134 1.394788 2.789880 1.394795 0.000000 2.720824 4.107593 1.384876 5.450319 5.900413 7.142843 6.901123 6.340957 4.202122 2.350069 4.949048 2.858823 3.515572 4.673767 0.000000 6.109124 7.584162 4.838130 1.366776 1.235956 4.146420 2.502293 2.893469 1.458186 3.737118 2.490365 2.451196 4.247473 3.762900 5.133190 0.000000 1.724893 3.638356 2.403574 6.049081 6.268403 8.222840 7.747172 7.324290 5.006615 3.421562 5.953635 3.632776 4.699807 5.827274 1.383909 5.696291 0.000000 4.012676 3.638023 2.373520 5.357792 6.327716 7.174361 6.977117 6.422815 4.479529 2.930640 5.121072 3.353776 3.840449 4.854582 1.384560 5.365596 2.416089 0.000000 2.693665 2.368287 3.670403 6.522415 7.012909 9.224309 8.589261 8.274693 5.922356 4.596849 6.958137 4.629475 5.871482 6.936562 2.397266 6.413659 1.395042 2.789893 0.000000 4.514508 2.368130 3.650467 5.886753 7.065721 8.302930 7.901402 7.488191 5.483689 4.243772 6.260276 4.413613 5.208781 6.141770 2.397360 6.121574 2.789772 1.394674 2.416110 0.000000 3.994741 1.339474 4.152774 6.447681 7.382126 9.260050 8.659167 8.347660 6.129912 4.927626 7.091360 4.957094 6.082352 7.070857 2.768118 6.606606 2.416016 2.415993 1.394822 1.395030 0.000000 7.690436 7.903008 6.716146 1.431768 2.718887 5.611086 3.611202 4.469161 3.663031 5.759779 4.506764 4.455283 6.329885 5.799619 6.622228 2.382786 7.041558 6.521295 7.348685 6.851612 7.258322 0.000000 3.575330 5.507990 2.646809 3.225638 3.254203 5.680197 4.796977 4.596097 2.145060 2.165341 3.395004 1.087532 3.407905 3.877188 2.680399 2.638005 3.071996 3.291234 3.924484 4.098101 4.368018 4.312482 0.000000 5.490762 7.704303 2.634146 5.970191 6.116272 4.746835 5.674612 4.576164 3.876211 2.157695 3.398521 3.402678 1.086575 2.151341 3.813544 5.334040 5.018946 4.113537 6.205794 5.499030 6.405911 7.393152 4.310489 0.000000 7.242462 9.230191 4.514779 5.273529 5.396068 2.428897 3.929698 2.682730 3.415865 3.385343 2.178605 3.876275 2.130225 1.087011 5.582250 4.664333 6.783261 5.689408 7.903606 6.987039 7.991805 6.600528 4.963668 2.439098 0.000000 4.882485 4.509749 2.620482 5.261447 6.396812 6.542814 6.583814 5.922190 4.312273 2.832437 4.687123 3.409172 3.375953 4.286014 2.161728 5.327157 3.405795 1.086081 3.875846 2.144988 3.394497 6.514690 3.658654 3.581267 5.001919 0.000000 2.848761 2.602041 4.562942 7.223763 7.554144 10.125580 9.374075 9.132505 6.724917 5.506392 7.834558 5.449278 6.817502 7.874482 3.390195 7.087952 2.164559 3.876805 1.087009 3.395080 2.145241 7.919072 4.632985 7.158838 8.861883 4.962684 0.000000 5.600437 2.616253 4.524977 6.175574 7.635639 8.584291 8.222757 7.826523 6.020709 4.967918 6.699176 5.113638 5.771641 6.588648 3.383635 6.608068 3.875722 2.154050 3.400014 1.085952 2.153881 7.082493 4.886924 6.034675 7.357615 2.467289 4.289106 0.000000 8.438151 8.973227 7.387433 2.080273 2.718520 5.349899 3.215469 4.288557 4.021966 6.320199 4.642398 5.037108 6.731968 6.010266 7.449354 2.684007 7.910573 7.411147 8.317328 7.843651 8.285542 1.094012 5.025528 7.802097 6.704086 7.334526 8.887609 8.084642 0.000000 8.285944 7.828723 7.229561 2.054082 3.788664 6.138101 4.276777 5.082477 4.387532 6.325684 5.147094 5.100081 6.874281 6.363561 6.996357 3.286558 7.450095 6.688447 7.602410 6.857566 7.318297 1.093060 4.951676 7.897715 7.121499 6.633452 8.190675 6.926114 1.778395 0.000000 7.292407 7.605251 6.760081 2.079714 2.723031 6.418499 4.393077 5.217526 4.022244 5.948216 5.082137 4.577636 6.710472 6.344602 6.564130 2.686048 6.767957 6.595977 6.994014 6.827587 7.022901 1.094036 4.188236 7.777529 7.233393 6.766596 7.434000 7.153704 1.799989 1.778515 0.000000 0.4193600 0.1412724 0.1290899 -18.80013 -18.76983 -14.22292 -10.04439 -10.02037 -10.01211 -10.00468 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97467 1.00947 1.09412 0.91754 1.80329 1.80191 1.78321 0.22695 0.22706 0.22834 0.93394 0.91648 0.68153 0.94302 0.91273 0.52515 1.13093 0.86135 1.02554 0.90664 1.26631 1.27277 1.40351 0.40677 0.41451 0.47211 1.13213 0.85954 0.93277 0.88962 0.99024 1.20734 1.30297 0.14325 0.36484 0.44149 1.13232 0.85935 0.94924 0.86664 1.25007 1.01708 1.18460 0.44933 0.15721 0.35891 1.13253 0.85913 0.97791 0.85849 1.02169 1.27479 1.08384 0.33668 0.40868 0.24486 1.13267 0.85888 0.98527 0.92148 1.19019 1.10952 1.02225 0.34497 0.30037 0.33340 1.13266 0.85887 0.98492 0.93098 1.30418 0.94513 1.07479 0.40819 0.18559 0.35411 1.15950 0.83050 0.89658 0.58356 1.02347 0.96772 0.98485 0.18580 0.06690 0.26589 1.17424 0.81374 0.76391 0.35736 0.92982 0.91714 0.80179 -0.09918 -0.12925 0.13339 1.17440 0.81389 0.78028 0.27115 0.78838 0.95183 0.82300 -0.02096 -0.06857 0.12634 1.17423 0.81381 0.76264 0.36029 0.80684 0.94672 0.88321 -0.00775 -0.10428 0.16975 1.17427 0.81391 0.74957 0.56029 0.92191 0.92120 0.81644 0.12285 0.17904 0.23302 1.17431 0.81405 0.75067 0.54999 0.91484 0.93626 0.79608 0.04546 0.17375 0.20957 1.17436 0.81399 0.75733 0.54972 0.93473 0.91849 0.77507 0.10857 0.11044 0.19945 1.17430 0.81390 0.76917 0.25760 0.83491 0.81029 0.94543 0.02697 0.07018 -0.18759 1.17449 0.81371 0.80277 0.25241 0.77198 0.88936 0.83073 0.18716 0.08624 0.09025 1.17429 0.81392 0.74146 0.68442 0.92281 0.88908 0.81206 0.15307 0.19481 -0.04882 1.17431 0.81404 0.75392 0.50965 0.88023 0.85054 0.91885 0.15919 0.16912 0.05854 1.17428 0.81408 0.74831 0.52867 0.88032 0.85336 0.92261 0.17318 0.16575 0.11898 1.17431 0.81413 0.75074 0.53474 0.85754 0.84516 0.94651 0.11875 0.16534 0.16408 1.17440 0.81403 0.78168 0.26016 0.79666 0.78736 0.95120 0.07085 0.10768 -0.08511 1.17428 0.81435 0.75172 0.65977 0.97075 0.71293 0.98409 0.18924 0.06335 0.19228 0.51308 0.20558 0.51276 0.21232 0.50875 0.19575 0.51309 0.21567 0.50859 0.20561 0.51268 0.22046 0.51194 0.23011 0.51581 0.24743 0.51438 0.24749 4.6598 -0.0669 2.4548 5.2673 -159.2729 -119.4015 -133.0156 1.0741 -2.2912 0.8994 -22.0429 17.8285 4.2144 1.0741 -2.2912 0.8994 68.3893 -36.9071 75.7450 -59.8030 -10.4468 -4.6267 7.9941 4.4491 30.9035 26.8588 -8150.0182 -1699.9593 -1118.6355 61.2731 132.5908 19.9605 44.7430 181.9414 0.0590 -1568.7055 -1426.6112 -538.2793 -0.2600 16.5683 -59.0649 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 0 316.6049031999998 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188315 0.000000 3.081278 5.603971 0.000000 6.872380 8.818981 5.861396 0.000000 5.393837 7.380784 5.400032 2.336083 0.000000 7.503332 11.139357 6.360009 4.044404 5.314287 0.000000 6.845325 10.248463 6.388975 2.783876 3.504309 2.282981 0.000000 6.572422 10.088133 5.669784 3.046369 4.042174 1.292084 1.292096 0.000000 4.735660 7.600356 3.755698 2.380379 2.443642 3.642890 2.857538 2.520517 0.000000 3.440289 6.489242 1.407449 4.649755 4.403889 5.002806 4.999262 4.266340 2.442806 0.000000 5.359036 8.768581 4.199039 3.003120 3.624754 2.373039 2.376284 1.477200 1.417770 2.793952 0.000000 3.713729 6.342886 2.484711 3.475949 3.022877 4.798259 4.230225 3.795396 1.410550 1.413278 2.433399 0.000000 4.306683 7.838264 2.384063 4.996779 5.168636 4.183056 4.758328 3.764012 2.846918 1.414892 2.435936 2.463958 0.000000 5.193332 8.878944 3.677372 4.314341 4.849908 2.785021 3.591578 2.471569 2.467959 2.429539 1.413530 2.830695 1.402411 0.000000 2.798537 4.188940 1.418827 6.198399 5.354576 7.408511 7.078482 6.557774 4.309699 2.447138 5.106466 2.901124 3.697870 4.871254 0.000000 5.572420 7.829989 4.972580 1.387245 1.250674 4.253963 2.755105 3.031959 1.506449 3.797415 2.583937 2.489121 4.350370 3.873039 5.212263 0.000000 1.807219 3.685306 2.471491 6.699189 5.375886 7.986524 7.364644 7.027762 4.782336 3.259069 5.661111 3.464642 4.482135 5.549802 1.415705 5.522427 0.000000 4.112847 3.695353 2.431087 6.593517 5.947068 8.218183 7.920585 7.392673 5.067078 3.413491 5.951488 3.702348 4.634721 5.778307 1.411057 5.793880 2.447223 0.000000 2.781135 2.409291 3.756046 7.495106 5.967501 9.225079 8.409780 8.197065 5.840797 4.567924 6.870022 4.559055 5.852105 6.885427 2.453875 6.326865 1.407823 2.838727 0.000000 4.639287 2.417675 3.728836 7.403847 6.495743 9.431962 8.909625 8.518849 6.081786 4.681870 7.116840 4.746532 5.972539 7.075258 2.449044 6.571367 2.832217 1.410603 2.473843 0.000000 4.078877 1.403359 4.200998 7.790198 6.476113 9.849147 9.096290 8.842441 6.382485 5.109118 7.481069 5.066620 6.444463 7.514793 2.785589 6.780413 2.409045 2.414327 1.406406 1.406167 0.000000 7.950590 9.490424 7.197465 1.484042 2.767381 5.105795 3.548600 4.175509 3.754960 6.044978 4.404271 4.778478 6.465404 5.758274 7.370217 2.432686 7.752840 7.672536 8.377197 8.306451 8.613443 0.000000 3.611138 5.444984 2.766199 3.715717 2.801772 5.760773 4.907896 4.677453 2.164345 2.189315 3.423007 1.093704 3.458529 3.924383 2.611579 2.656962 3.012025 3.227405 3.851342 4.026103 4.254071 4.803967 0.000000 4.599708 8.164845 2.569623 6.060042 6.239106 4.863699 5.715143 4.651125 3.939490 2.169448 3.438336 3.444273 1.092917 2.183394 3.982825 5.442149 4.801714 4.887619 6.184466 6.252903 6.762939 7.535745 4.349601 0.000000 6.034113 9.911349 4.563109 5.022255 5.757154 2.446119 3.871636 2.648307 3.445639 3.432486 2.164155 3.923128 2.180941 1.092923 5.839896 4.744514 6.517450 6.745812 7.881492 8.075752 8.535144 6.414106 5.016750 2.543756 0.000000 4.957096 4.596688 2.626049 6.542853 6.286824 8.045706 7.981782 7.337796 5.154657 3.496013 5.911351 3.893081 4.538519 5.656311 2.158896 5.940670 3.428336 1.093541 3.931889 2.185376 3.418480 7.667837 3.599369 4.727776 6.561040 0.000000 2.934299 2.641839 4.653583 8.096361 6.337305 9.822449 8.853748 8.752187 6.468729 5.371196 7.500684 5.286199 6.606557 7.572166 3.452144 6.854931 2.187361 3.931161 1.092581 3.457370 2.177543 8.889049 4.574925 6.946974 8.548832 5.024396 0.000000 5.731707 2.648527 4.619006 7.950519 7.194032 10.166441 9.678267 9.280571 6.851373 5.545080 7.898888 5.572032 6.798028 7.878364 3.448824 7.250563 3.924704 2.191625 3.454773 1.092756 2.173254 8.774009 4.834584 7.058763 8.866653 2.548273 4.345675 0.000000 8.146888 10.066751 7.720772 2.118919 2.902605 5.045559 3.191637 4.111589 4.096324 6.505404 4.603272 5.243905 6.838035 6.008849 7.929527 2.763464 8.173423 8.379400 8.818208 9.015856 9.195744 1.102601 5.329805 7.915481 6.584546 8.458992 9.229619 9.561545 0.000000 8.844091 10.233452 7.797767 2.058665 3.816820 5.270942 4.073007 4.558700 4.437587 6.641509 4.902492 5.471444 6.951711 6.182305 8.044153 3.305799 8.562550 8.239322 9.210752 8.912209 9.349394 1.098303 5.563830 7.981557 6.739187 8.102626 9.790398 9.294904 1.814957 0.000000 7.852241 8.854182 7.240551 2.135455 2.616817 6.055322 4.412140 5.033474 4.110548 6.229814 5.029583 4.879828 6.867927 6.351319 7.199449 2.684068 7.502504 7.389922 7.954478 7.851443 8.099122 1.102560 4.654218 7.942024 7.122108 7.458068 8.429275 8.259479 1.804228 1.819502 0.000000 0.4461422 0.1360670 0.1208298 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= 239 239 239 239 239 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 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 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 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= 11935 NPrTT= 61913 LenC2= 9973 LenP2D= 31690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.47D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1527.70601105880 -1527.17673752104 0.529273537761 -1527.42565831049 -0.248920789447 -1526.41916840838 1.006489902108 -1528.15016706348 -1.730998655099 -1528.13389979107 0.016267272414 -1528.14418961015 -0.010289819086 -1528.16459887902 -0.020409268864 -1528.16950061780 -0.004901738779 -1528.16967903113 -0.000178413333 -1528.16970380515 -0.000024774018 -1528.16970920558 -0.000005400437 -1528.16960154376 0.000107661826 -1528.16960230636 -0.000000762601 -1528.16960140624 0.000000900118 -1528.16960301433 -0.000001608087 -1528.16960389899 -0.000000884664 -1528.16960393789 -0.000000038895 -1528.16960393978 -0.000000001890 -1528.16960393992 -0.000000000139 -1528.16960393995 -0.000000000036 -1528.16960394 21 1.523817791738e+03 -7.357332354217e+03 2.423984402027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203112 IEndB= 203112 NGot= 402653184 MDV= 402527475 LenX= 402527475 LenY= 402466518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83331579e+00 -2.63230389e-02 9.65775300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003933370 0.010845836 -0.036309132 0.032056057 -0.030647849 0.012942752 0.013355513 0.031700825 -0.012360051 0.015238021 0.011947734 0.018646760 -0.001374278 -0.009248099 -0.023778189 -0.026342959 0.040284108 0.020212719 -0.013865682 -0.049599981 -0.012399121 0.002901995 0.002800060 0.001511366 0.011128419 0.004705347 0.003874151 -0.014902852 -0.007500306 0.001779561 0.017110114 0.012614513 -0.000221891 -0.003620701 -0.010756475 -0.003886429 -0.001996905 0.013425137 0.002626040 0.003341804 0.016561884 0.002411025 -0.009692756 0.003408312 0.001008772 -0.013999728 -0.012353688 -0.002417865 0.013105210 -0.011832455 0.014778347 0.007024930 -0.007968929 0.015984135 0.013610636 -0.008817557 -0.004859819 0.000457372 -0.003885426 0.017003687 -0.029853949 0.028349889 -0.012833454 -0.007068380 -0.021285811 -0.001083585 0.003822189 -0.002209040 -0.000795421 0.003536379 0.003793697 0.000442361 -0.006873643 -0.001678103 0.001364551 -0.004732432 0.003276055 0.000706747 0.002721823 -0.001335698 -0.004207322 0.001339327 -0.002158834 0.005364029 -0.005367600 -0.000884541 -0.004722012 0.002525010 0.001866361 0.006193542 0.000350436 -0.003416963 -0.006976252 0.049599981 0.013926886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1528.20064337187 -1528.20066691004 -0.000023538176 -1528.20066579736 0.000001112686 -1528.20066689591 -0.000001098548 -1528.20066700555 -0.000000109649 -1528.20066701390 -0.000000008342 -1528.20066701689 -0.000000002991 -1528.20066701694 -0.000000000049 -1528.20066701696 -0.000000000027 -1528.20066702 9 1.522177728020e+03 -7.298573407147e+03 2.395916099324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203112 IEndB= 203112 NGot= 402653184 MDV= 402527475 LenX= 402527475 LenY= 402466518 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -100.734991 -24.301242 -18.844385 -18.819431 -18.805557 -18.804305 -18.776029 -14.215951 -10.049390 -10.026262 -10.015175 -10.012268 -10.007473 -9.989011 -9.971657 -9.957922 -9.957891 -9.955919 -9.953836 -9.953819 -9.951628 -9.947846 -9.213790 -7.039988 -7.025709 -7.025094 -1.131327 -1.113943 -1.028234 -1.022996 -0.958460 -0.946028 -0.849503 -0.835023 -0.799795 -0.761473 -0.740493 -0.724468 -0.709320 -0.678807 -0.654558 -0.615735 -0.605422 -0.588767 -0.568317 -0.547012 -0.519037 -0.504674 -0.497443 -0.490875 -0.485102 -0.467283 -0.466537 -0.444834 -0.440873 -0.434078 -0.427594 -0.427010 -0.422317 -0.419610 -0.417647 -0.404015 -0.401431 -0.388003 -0.386057 -0.378410 -0.365830 -0.359068 -0.343611 -0.340649 -0.327604 -0.316976 -0.314916 -0.297165 -0.278887 -0.274936 -0.264413 -0.263079 -0.260239 -0.253428 -0.247017 -0.242909 -0.235393 -0.141634 -0.095138 -0.084674 -0.076644 -0.063914 -0.050803 -0.037737 0.026875 0.031941 0.046668 0.051892 0.055764 0.066391 0.089026 0.091495 0.105196 0.117137 0.118780 0.126301 0.134397 0.138614 0.149362 0.151691 0.165938 0.168856 0.172705 0.178101 0.186857 0.196741 0.207265 0.216975 0.224707 0.235261 0.240375 0.246017 0.249549 0.255704 0.260609 0.261722 0.268874 0.277247 0.291519 0.300742 0.307500 0.312090 0.314469 0.320512 0.328414 0.333595 0.339391 0.341579 0.343677 0.351662 0.358105 0.363740 0.371381 0.372457 0.377521 0.382735 0.392929 0.396371 0.400211 0.405772 0.426397 0.433724 0.440427 0.458169 0.462182 0.467236 0.487704 0.495192 0.502777 0.511591 0.515068 0.549826 0.559799 0.567655 0.571738 0.582924 0.599594 0.601028 0.604216 0.615757 0.629860 0.648557 0.651680 0.670840 0.673004 0.688485 0.712384 0.722537 0.727537 0.731135 0.749499 0.770719 0.788408 0.811701 0.829394 0.841177 0.852696 0.861283 0.865977 0.870602 0.881071 0.885327 0.904116 0.924533 0.927053 0.934099 0.948249 0.958824 0.973121 1.003450 1.010871 1.032765 1.045986 1.053530 1.082546 1.085752 1.102605 1.106713 1.143478 1.146852 1.155281 1.218962 1.238725 1.260537 1.324230 1.351746 1.391806 1.443825 1.555113 1.646464 1.694441 1.762360 1.771778 1.919575 5.861614 5.881806 5.898709 8.831315 22.208416 22.249066 22.442393 22.479723 22.496319 22.525144 22.529103 22.564132 22.580182 22.620575 22.632745 22.680448 22.721769 22.748323 31.334995 41.446307 41.483059 41.530612 41.538487 41.555536 52.966143 217.740848 137.016839 37.167729 29.115250 29.115864 29.116638 29.116900 29.116874 22.046932 15.955765 15.957712 15.956607 15.955954 15.955515 15.953396 15.952871 15.952922 15.955519 15.958420 15.954729 15.954116 15.952784 15.954037 21.398471 20.478846 20.497990 20.498347 3.665436 2.492757 2.544469 2.494360 2.818935 2.823404 1.851134 1.685031 2.331543 1.870229 1.702133 1.849415 2.087814 1.751047 2.040685 1.664759 1.592906 2.058403 1.597889 1.761766 1.802201 2.223817 2.313548 1.525925 1.662388 1.718562 1.714178 1.558775 2.073054 1.413693 1.597035 1.579609 1.863954 1.856295 2.058413 1.708835 1.751741 1.651301 1.756886 1.629629 1.632296 1.591808 2.073514 2.589735 1.706190 1.938380 2.105819 2.444875 1.889607 1.847795 1.628538 2.386323 2.365747 1.997208 2.043523 2.363193 2.283329 2.527028 1.740585 1.550844 1.827203 1.907793 2.737551 2.184538 2.497115 2.383138 2.462484 2.333286 2.296635 1.904098 1.734242 1.495296 1.752315 1.488914 1.406009 1.657170 1.681473 1.806794 2.342967 2.119216 1.254780 1.373592 1.288629 1.557857 2.170083 2.286248 1.726886 1.685857 1.783789 1.760601 1.574107 1.379486 1.987294 1.410946 1.304383 1.566289 1.756675 1.566087 1.772573 1.580911 1.727981 2.023850 1.615488 1.786986 1.767326 2.029886 1.828575 1.766586 1.921094 1.682491 1.931912 1.936568 1.973509 2.163374 2.227548 2.057750 2.156502 1.776418 2.351824 1.830529 1.761235 1.896531 1.998092 2.401505 2.115417 1.825469 2.362625 2.048888 2.480755 2.173557 2.637220 2.342730 3.195822 2.527387 3.021198 2.642200 2.544489 2.451640 2.333982 2.361093 2.535456 2.371936 2.516078 2.378215 2.549927 2.606595 2.767161 2.337308 2.495097 2.464466 2.436527 2.624630 2.491611 2.504578 2.743825 2.665495 2.896552 2.707008 2.712594 3.191432 2.896938 2.940542 2.981295 2.948578 2.829465 2.882099 2.847362 2.913242 2.890225 2.935053 2.867592 2.914320 2.935563 2.569380 2.790865 3.187231 2.941201 3.022073 3.112162 2.986433 2.754874 2.933235 2.980605 3.000396 3.045835 3.691445 2.982180 3.150677 4.936048 5.127451 5.228103 5.399131 5.520837 6.391505 16.513066 16.578876 16.509374 34.891415 57.406909 57.406971 57.405439 57.408385 57.392197 57.406705 57.400205 57.401086 57.395079 57.396126 57.401138 57.398738 57.384082 57.386605 80.067030 105.851301 105.849831 105.840996 105.839763 105.838774 135.434471 561.989805 1.522177728020D+03 PT15278.400S Sun May 7 13:50:18 2017 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 Cl F O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.052737 -0.160444 -0.264191 -0.224754 -0.198596 -0.199007 -0.179426 0.035225 0.337034 0.360260 0.194550 -0.492497 -0.364978 -0.342157 0.484840 0.100903 -0.337091 -0.288401 -0.379548 -0.371299 0.341078 -0.512739 0.281342 0.274922 0.295501 0.271241 0.285798 0.266860 0.257946 0.236762 0.238131 0.00000 -18.80430 -18.77603 -14.21595 -10.04939 -10.02626 -10.01517 -10.01227 -10.00747 -9.98901 -9.97166 -9.95792 -9.95789 -9.95592 -9.95384 -9.95382 -9.95163 -9.94785 -9.21379 -7.03999 -7.02571 -7.02509 -1.13133 -1.11394 -1.02823 -1.02300 -0.95846 -0.94603 -0.84950 -0.83502 -0.79979 -0.76147 -0.74049 -0.72447 -0.70932 -0.67881 -0.65456 -0.61573 -0.60542 -0.58877 -0.56832 -0.54701 -0.51904 -0.50467 -0.49744 -0.49087 -0.48510 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97507 1.00946 1.09503 0.92604 1.79943 1.79903 1.78865 0.22742 0.22759 0.22828 0.88252 0.87599 0.74558 0.88373 0.88227 0.67492 1.13099 0.86131 1.02723 0.91674 1.19918 1.29074 1.42511 0.39782 0.44728 0.49526 1.13227 0.85940 0.94016 0.91403 0.96873 1.17640 1.30442 0.17152 0.36421 0.44879 1.13241 0.85927 0.95335 0.89126 1.15152 1.07791 1.18421 0.33297 0.27988 0.39350 1.13255 0.85912 0.97795 0.86517 1.10702 1.20493 1.05815 0.36679 0.34212 0.30857 1.13277 0.85882 0.99160 0.93176 1.13340 1.04817 1.10262 0.32546 0.31307 0.36583 1.13277 0.85881 0.99145 0.93664 1.34943 0.96147 0.97299 0.44280 0.25262 0.29605 1.15965 0.83049 0.89300 0.64873 0.99652 0.95381 0.96005 0.16889 0.14497 0.22078 1.17433 0.81380 0.75747 0.44707 0.92133 0.89887 0.78609 -0.11387 -0.14262 0.19296 1.17450 0.81395 0.78171 0.30117 0.76625 0.95041 0.80350 -0.05730 -0.08597 0.18819 1.17434 0.81385 0.76040 0.40999 0.78258 0.94101 0.86079 -0.04122 -0.14512 0.18683 1.17430 0.81395 0.74873 0.56704 0.92618 0.91863 0.79599 0.12271 0.16403 0.23897 1.17434 0.81409 0.75061 0.56501 0.90788 0.93671 0.78622 0.04188 0.15602 0.22740 1.17438 0.81402 0.75691 0.55849 0.94503 0.92190 0.74706 0.10667 0.09551 0.20549 1.17437 0.81399 0.76526 0.31378 0.80834 0.81051 0.93311 0.08578 0.09457 -0.22730 1.17458 0.81381 0.80154 0.27022 0.77502 0.89712 0.78058 0.12889 0.08886 0.11403 1.17445 0.81391 0.74145 0.70433 0.87680 0.85149 0.82128 0.12161 0.18430 -0.03795 1.17438 0.81409 0.75509 0.53578 0.86362 0.81823 0.93614 0.08992 0.15404 0.14783 1.17432 0.81411 0.74987 0.54219 0.86313 0.83061 0.94618 0.13243 0.16813 0.15382 1.17434 0.81417 0.75140 0.54515 0.87149 0.83749 0.92326 0.13790 0.19542 0.10812 1.17453 0.81401 0.78250 0.32131 0.73672 0.78531 0.96382 0.07619 0.12548 -0.13299 1.17437 0.81433 0.75277 0.67733 0.93915 0.70659 0.98358 0.17453 0.07106 0.20401 0.50759 0.20036 0.50873 0.21753 0.50590 0.20689 0.50888 0.21975 0.50341 0.20598 0.50739 0.22306 0.50879 0.23497 0.51266 0.25049 0.50902 0.24665 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 Cl F O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.011161 -0.191661 -0.279929 -0.256299 -0.222378 -0.203509 -0.195038 0.023115 0.264560 0.363583 0.256563 -0.470519 -0.360158 -0.325467 0.427598 0.155358 -0.251666 -0.289128 -0.374782 -0.358736 0.353114 -0.497728 0.292043 0.273740 0.287210 0.271369 0.290611 0.269544 0.256243 0.236850 0.244336 0.00000 1.36237917e+00 5.06808746e-02 1.33220646e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4628 0.1288 3.3861 4.8450 -150.5882 -123.1243 -129.5370 7.4089 -1.0577 -5.1344 -16.1717 11.2922 4.8795 7.4089 -1.0577 -5.1344 19.2211 -29.7806 64.7153 -82.9288 -41.3024 41.9804 17.6402 -3.6677 36.1513 8.2950 -8929.5673 -1833.2734 -880.7983 202.4238 -82.3054 -54.2841 7.6729 3.4582 21.7653 -1581.3927 -1361.0167 -512.9017 -38.2475 -35.2316 -93.2590 0 -1528.200667 9.954E-9 1.737E-5 -12.0232421,8.3954734,3.6277688,5.5083071,-0.7863447,-3.8172915 C01 [X(C14H9Cl1F1N1O5)] 1.3623792 0.0506809 1.3322065 @ -0.000018591 0.000017923 -0.000024848 0.000001900 -0.000002586 -0.000004560 0.000035502 -0.000059747 -0.000016982 -0.000000117 -0.000015189 -0.000008076 0.000002112 -0.000000327 -0.000001800 -0.000000626 0.000007214 0.000003244 0.000000296 0.000012142 0.000009062 -0.000016613 -0.000016900 -0.000018862 0.000002705 -0.000000400 -0.000005218 -0.000001871 0.000022527 0.000011017 0.000019895 0.000025099 0.000016587 -0.000010683 -0.000013536 -0.000005668 0.000019283 -0.000000737 0.000006484 -0.000012539 -0.000013792 0.000004260 -0.000065938 0.000071145 -0.000001131 -0.000004554 -0.000002364 0.000002443 0.000041643 -0.000036075 0.000049859 0.000020362 -0.000022175 0.000000934 -0.000003909 0.000007436 -0.000014406 -0.000000655 -0.000000315 0.000002790 -0.000007632 -0.000002114 0.000001789 0.000005510 0.000025169 -0.000000570 0.000003433 0.000004432 -0.000002707 -0.000002989 -0.000001137 0.000004165 0.000000540 0.000000857 0.000001947 0.000000343 -0.000000787 0.000001647 0.000000041 0.000000187 0.000001153 -0.000002091 -0.000003102 -0.000000222 -0.000001588 0.000000749 -0.000004459 -0.000001534 -0.000001430 -0.000004021 -0.000001635 -0.000002166 -0.000003850 316.6049031999998 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000039975 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9ClFNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.6049031999998 0 1 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9714.inp" -scrdir="/scratch/" chk=000039975-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039975 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 35 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000077 0.000023 0.024825 0.005878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.735678e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.2790043838 246 576 246 83 83 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 0 316.6049031999998 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188315 0.000000 3.081277 5.603970 0.000000 6.872380 8.818980 5.861396 0.000000 5.393837 7.380783 5.400031 2.336082 0.000000 7.503332 11.139356 6.360009 4.044404 5.314286 0.000000 6.845325 10.248462 6.388975 2.783876 3.504309 2.282980 0.000000 6.572423 10.088133 5.669785 3.046369 4.042174 1.292084 1.292095 0.000000 4.735660 7.600355 3.755698 2.380379 2.443641 3.642889 2.857538 2.520517 0.000000 3.440289 6.489242 1.407449 4.649754 4.403888 5.002805 4.999262 4.266340 2.442805 0.000000 5.359036 8.768581 4.199039 3.003120 3.624754 2.373038 2.376284 1.477201 1.417770 2.793951 0.000000 3.713730 6.342886 2.484711 3.475948 3.022876 4.798259 4.230224 3.795396 1.410549 1.413277 2.433399 0.000000 4.306683 7.838263 2.384064 4.996778 5.168635 4.183056 4.758327 3.764012 2.846917 1.414892 2.435936 2.463958 0.000000 5.193332 8.878944 3.677373 4.314340 4.849907 2.785021 3.591577 2.471570 2.467958 2.429538 1.413530 2.830694 1.402410 0.000000 2.798537 4.188939 1.418827 6.198399 5.354575 7.408510 7.078481 6.557775 4.309699 2.447138 5.106466 2.901124 3.697870 4.871253 0.000000 5.572421 7.829989 4.972581 1.387244 1.250674 4.253962 2.755104 3.031958 1.506449 3.797415 2.583937 2.489121 4.350370 3.873038 5.212263 0.000000 1.807220 3.685306 2.471490 6.699188 5.375885 7.986523 7.364644 7.027762 4.782336 3.259069 5.661111 3.464642 4.482135 5.549801 1.415705 5.522427 0.000000 4.112847 3.695352 2.431087 6.593517 5.947067 8.218183 7.920585 7.392674 5.067078 3.413492 5.951489 3.702348 4.634721 5.778307 1.411057 5.793881 2.447222 0.000000 2.781136 2.409290 3.756045 7.495105 5.967501 9.225078 8.409779 8.197065 5.840797 4.567924 6.870022 4.559056 5.852105 6.885427 2.453875 6.326865 1.407823 2.838726 0.000000 4.639288 2.417675 3.728836 7.403847 6.495743 9.431962 8.909625 8.518850 6.081787 4.681871 7.116840 4.746533 5.972539 7.075258 2.449044 6.571368 2.832218 1.410603 2.473843 0.000000 4.078877 1.403359 4.200998 7.790198 6.476112 9.849146 9.096290 8.842441 6.382485 5.109118 7.481069 5.066620 6.444463 7.514793 2.785589 6.780413 2.409044 2.414326 1.406406 1.406167 0.000000 7.950590 9.490423 7.197465 1.484042 2.767381 5.105795 3.548600 4.175509 3.754960 6.044977 4.404271 4.778477 6.465403 5.758274 7.370216 2.432686 7.752840 7.672535 8.377197 8.306451 8.613443 0.000000 3.611138 5.444984 2.766200 3.715717 2.801771 5.760773 4.907895 4.677453 2.164345 2.189316 3.423008 1.093705 3.458530 3.924383 2.611579 2.656962 3.012025 3.227406 3.851341 4.026104 4.254071 4.803967 0.000000 4.599708 8.164845 2.569623 6.060042 6.239106 4.863699 5.715143 4.651126 3.939491 2.169448 3.438336 3.444274 1.092918 2.183395 3.982825 5.442149 4.801714 4.887620 6.184466 6.252904 6.762939 7.535746 4.349602 0.000000 6.034113 9.911349 4.563109 5.022255 5.757153 2.446120 3.871636 2.648309 3.445639 3.432485 2.164156 3.923128 2.180940 1.092924 5.839895 4.744514 6.517450 6.745812 7.881492 8.075753 8.535144 6.414106 5.016751 2.543756 0.000000 4.957096 4.596687 2.626049 6.542853 6.286824 8.045706 7.981782 7.337797 5.154657 3.496014 5.911351 3.893081 4.538519 5.656311 2.158895 5.940670 3.428336 1.093541 3.931888 2.185375 3.418479 7.667837 3.599369 4.727777 6.561040 0.000000 2.934299 2.641838 4.653582 8.096361 6.337306 9.822449 8.853748 8.752187 6.468729 5.371196 7.500684 5.286200 6.606558 7.572166 3.452144 6.854932 2.187361 3.931160 1.092581 3.457370 2.177542 8.889049 4.574925 6.946974 8.548832 5.024395 0.000000 5.731707 2.648528 4.619005 7.950519 7.194032 10.166440 9.678266 9.280572 6.851373 5.545081 7.898888 5.572032 6.798027 7.878363 3.448824 7.250563 3.924704 2.191625 3.454773 1.092755 2.173254 8.774008 4.834584 7.058763 8.866652 2.548272 4.345675 0.000000 8.146888 10.066750 7.720772 2.118918 2.902605 5.045558 3.191638 4.111589 4.096324 6.505403 4.603272 5.243904 6.838035 6.008848 7.929526 2.763464 8.173422 8.379400 8.818208 9.015856 9.195744 1.102601 5.329805 7.915481 6.584547 8.458991 9.229619 9.561545 0.000000 8.844092 10.233452 7.797768 2.058665 3.816820 5.270942 4.073008 4.558700 4.437588 6.641509 4.902492 5.471444 6.951711 6.182305 8.044153 3.305799 8.562550 8.239322 9.210752 8.912209 9.349394 1.098303 5.563830 7.981557 6.739188 8.102627 9.790399 9.294904 1.814956 0.000000 7.852242 8.854182 7.240552 2.135455 2.616817 6.055322 4.412140 5.033474 4.110549 6.229814 5.029583 4.879828 6.867927 6.351319 7.199449 2.684068 7.502504 7.389922 7.954478 7.851443 8.099123 1.102559 4.654218 7.942024 7.122109 7.458068 8.429276 8.259480 1.804227 1.819502 0.000000 C14H9ClFNO5 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 0 316.6049031999998 AuxInfo=1/0/N:22,20,13,14,18,19,12,21,10,9,17,11,15,16,1,2,8,5,6,7,4,3/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClFOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s3;s4s5s9;s1s15;s15;s17;s18;s2s19s20;s4;s12;s13;s14;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4461423 0.1360670 0.1208298 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= 11935 NPrTT= 61913 LenC2= 9973 LenP2D= 31690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.47D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1527.73518364715 -1527.09520181250 0.639981834642 -1525.73929418745 1.355907625049 -1527.85376547040 -2.114471282944 -1527.94620886883 -0.092443398434 -1528.12019112478 -0.173982255948 -1528.18976025330 -0.069569128515 -1528.19832390873 -0.008563655440 -1528.19989216353 -0.001568254791 -1528.20026070905 -0.000368545524 -1528.20033536631 -0.000074657257 -1528.20034859040 -0.000013224093 -1528.20036483692 -0.000016246520 -1528.20036943926 -0.000004602343 -1528.20067276380 -0.000303324540 -1528.20067412844 -0.000001364641 -1528.20067326854 0.000000859910 -1528.20067441637 -0.000001147832 -1528.20067499759 -0.000000581222 -1528.20067504432 -0.000000046733 -1528.20067504787 -0.000000003547 -1528.20067504801 -0.000000000138 -1528.20067504807 -0.000000000064 -1528.20067504804 0.000000000029 -1528.20067505 24 1.522177576765e+03 -7.298573266011e+03 2.395916009814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203512 IEndB= 203512 NGot= 402653184 MDV= 402527075 LenX= 402527075 LenY= 402466118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.41D-14 1.04D-09 XBig12= 6.77D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.41D-14 1.04D-09 XBig12= 4.72D+02 5.08D+00. 93 vectors produced by pass 2 Test12= 1.41D-14 1.04D-09 XBig12= 1.44D+00 1.34D-01. 93 vectors produced by pass 3 Test12= 1.41D-14 1.04D-09 XBig12= 1.57D-03 3.13D-03. 90 vectors produced by pass 4 Test12= 1.41D-14 1.04D-09 XBig12= 4.73D-07 4.86D-05. 26 vectors produced by pass 5 Test12= 1.41D-14 1.04D-09 XBig12= 5.36D-11 7.92D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.04D-09 XBig12= 1.49D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 491 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.442 26.188 177.112 -9.041 7.478 145.025 482.470 78.300 375.677 -10.220 62.072 322.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3398.100S Sun May 7 14:05:00 2017 -100.73499 -24.30124 -18.84439 -18.81944 -18.80555 -18.80431 -18.77603 -14.21594 -10.04940 -10.02626 -10.01518 -10.01227 -10.00748 -9.98901 -9.97167 -9.95792 -9.95789 -9.95592 -9.95383 -9.95383 -9.95164 -9.94785 -9.21379 -7.03999 -7.02571 -7.02510 -1.13133 -1.11394 -1.02824 -1.02300 -0.95846 -0.94603 -0.84950 -0.83503 -0.79979 -0.76147 -0.74049 -0.72447 -0.70932 -0.67881 -0.65456 -0.61574 -0.60542 -0.58877 -0.56832 -0.54701 -0.51904 -0.50467 -0.49744 -0.49088 -0.48510 -0.46728 -0.46654 -0.44483 -0.44087 -0.43408 -0.42760 -0.42701 -0.42232 -0.41961 -0.41765 -0.40402 -0.40143 -0.38801 -0.38606 -0.37841 -0.36583 -0.35907 -0.34361 -0.34065 -0.32761 -0.31698 -0.31492 -0.29717 -0.27889 -0.27494 -0.26441 -0.26308 -0.26024 -0.25343 -0.24702 -0.24291 -0.23539 -0.14163 -0.09514 -0.08467 -0.07665 -0.06392 -0.05080 -0.03774 0.02687 0.03194 0.04667 0.05189 0.05576 0.06639 0.08903 0.09149 0.10520 0.11714 0.11878 0.12630 0.13440 0.13862 0.14936 0.15169 0.16592 0.16885 0.17269 0.17810 0.18686 0.19673 0.20728 0.21695 0.22471 0.23527 0.24036 0.24600 0.24953 0.25568 0.26062 0.26170 0.26886 0.27724 0.29152 0.30073 0.30750 0.31210 0.31445 0.32051 0.32839 0.33358 0.33938 0.34155 0.34368 0.35167 0.35812 0.36373 0.37136 0.37246 0.37752 0.38273 0.39292 0.39635 0.40020 0.40572 0.42641 0.43369 0.44042 0.45817 0.46219 0.46726 0.48770 0.49519 0.50277 0.51159 0.51507 0.54981 0.55979 0.56764 0.57174 0.58291 0.59959 0.60103 0.60423 0.61576 0.62985 0.64855 0.65168 0.67085 0.67301 0.68849 0.71239 0.72254 0.72756 0.73115 0.74949 0.77072 0.78840 0.81167 0.82938 0.84118 0.85269 0.86129 0.86597 0.87060 0.88106 0.88532 0.90411 0.92452 0.92704 0.93410 0.94825 0.95882 0.97314 1.00344 1.01087 1.03276 1.04596 1.05352 1.08256 1.08577 1.10259 1.10670 1.14344 1.14683 1.15524 1.21894 1.23872 1.26053 1.32425 1.35176 1.39180 1.44381 1.55514 1.64645 1.69444 1.76237 1.77178 1.91957 5.86167 5.88180 5.89869 8.83130 22.20841 22.24906 22.44240 22.47972 22.49631 22.52514 22.52910 22.56412 22.58018 22.62057 22.63274 22.68044 22.72177 22.74832 31.33500 41.44631 41.48306 41.53061 41.53848 41.55554 52.96614 217.74084 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 Cl F O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.011182 -0.191657 -0.279941 -0.256297 -0.222361 -0.203513 -0.195049 0.023101 0.264308 0.363622 0.256823 -0.470509 -0.360139 -0.325572 0.427561 0.155367 -0.251640 -0.289232 -0.374710 -0.358725 0.353095 -0.497751 0.292043 0.273748 0.287256 0.271400 0.290600 0.269535 0.256247 0.236864 0.244345 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 20 21 22 Cl F O O O O O N C C C C C C C C C C C C C C 0.011182 -0.191657 -0.279941 -0.256297 -0.222361 -0.203513 -0.195049 0.023101 0.264308 0.363622 0.256823 -0.178465 -0.086391 -0.038317 0.427561 0.155367 -0.251640 -0.017833 -0.084110 -0.089191 0.353095 0.239706 0.00000 1.37245352e+00 1.24530906e-01 -1.31710860e+00 2.61442281e+02 2.61883314e+01 1.77112050e+02 -9.04050450e+00 7.47831193e+00 1.45025325e+02 -3.9672 0.0010 0.0012 0.0013 3.6082 5.5412 16.5869 20.2601 30.3918 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 16.4273 20.1906 30.3687 36.1622 73.2285 82.9516 90.2725 93.8486 118.0964 127.5475 170.9960 187.0005 205.3042 230.3847 249.8115 271.4857 281.9089 322.1119 323.9491 337.4431 367.2890 399.2006 417.6200 443.6187 445.5230 492.0116 515.2568 551.4780 557.8732 582.7666 629.6829 647.2898 659.0279 667.6885 693.7714 706.1426 735.6191 748.1063 768.6968 785.4711 816.8196 846.4865 854.8917 858.6276 884.4197 897.1910 940.4196 954.1288 979.3767 1024.6333 1042.2543 1107.4384 1116.3507 1120.2519 1135.3168 1152.2831 1153.3333 1174.8937 1216.8836 1234.6120 1239.8310 1243.1887 1276.0373 1362.9940 1364.8492 1390.7294 1403.0613 1412.8692 1422.6754 1452.7574 1463.3369 1463.6564 1470.3264 1587.4119 1590.2462 1599.3946 1606.3894 1632.5098 3008.6701 3114.3481 3156.3684 3167.1822 3169.1552 3173.3324 3188.4721 3190.7234 3191.3196 10.1786 9.1694 8.5362 9.3631 1.8318 7.7719 6.4461 1.6450 6.4951 5.6742 9.4617 9.0733 10.7144 7.4274 6.7813 6.4255 7.8971 9.6259 5.9999 6.8843 8.5347 8.4757 7.7675 3.7061 3.5637 6.4099 7.9531 5.3800 7.0187 4.5053 5.8540 6.7936 4.7483 7.8098 6.1798 6.1841 5.1073 4.8496 6.8581 8.3494 1.5079 1.4704 4.7648 1.5941 6.6748 1.6458 1.3866 4.9057 1.3449 2.9216 4.7252 1.8513 1.5060 1.3117 1.7696 1.8602 1.5188 3.0505 6.8641 4.4662 1.8795 2.1387 1.8866 9.6719 8.0747 4.3717 7.5907 3.4234 1.3547 1.0512 3.0093 1.0528 3.0241 8.1731 8.3625 7.7000 6.8083 10.6807 1.0292 1.1051 1.1050 1.0921 1.0897 1.0891 1.0940 1.0975 1.0974 0.0016 0.0022 0.0046 0.0072 0.0058 0.0315 0.0309 0.0085 0.0534 0.0544 0.1630 0.1869 0.2661 0.2323 0.2493 0.2790 0.3698 0.5884 0.3710 0.4619 0.6784 0.7958 0.7982 0.4297 0.4168 0.9142 1.2440 0.9640 1.2870 0.9015 1.3676 1.6771 1.2151 2.0513 1.7525 1.8168 1.6284 1.5991 2.3876 3.0351 0.5927 0.6207 2.0517 0.6924 3.0762 0.7805 0.7225 2.6313 0.7600 1.8072 3.0243 1.3377 1.1058 0.9699 1.3439 1.4552 1.1903 2.4810 5.9887 4.0110 1.7022 1.9475 1.8099 10.5864 8.8623 4.9818 8.8041 4.0264 1.6155 1.3072 3.7967 1.3289 3.8518 12.1344 12.4599 11.6052 10.3513 16.7711 5.4890 6.3152 6.4861 6.4542 6.4483 6.4618 6.5526 6.5831 6.5847 0.0645 0.2756 1.5973 0.1497 2.1697 0.7485 4.6477 1.0871 1.1402 0.5655 2.1929 0.2531 1.5815 1.0061 3.6207 10.9567 1.4180 1.4295 5.4370 2.1846 6.8256 4.9702 3.6996 0.6451 11.6614 3.4224 3.5372 8.7632 8.0903 5.4050 8.1306 5.3764 6.3209 5.2886 8.3126 10.7845 18.8797 4.1136 39.1110 4.9908 31.0117 35.1790 37.4335 55.0463 27.5580 16.4988 0.8220 64.7364 0.8768 36.1315 66.7531 39.1256 11.5336 5.9123 22.3360 89.8091 62.6915 223.1817 242.1042 138.7574 201.2848 37.4020 237.8858 131.6004 13.2904 4.8182 54.2143 21.3426 46.5037 13.1353 312.4151 7.7316 9.3531 65.9966 23.2068 19.9782 180.2288 146.1349 29.4378 16.0602 12.2767 1.5218 1.6024 0.3097 2.0424 2.0934 0.5148 17 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.28 -0.18 0.06 -0.10 0.12 -0.12 -0.02 -0.06 0.16 0.10 0.05 -0.08 -0.08 -0.04 0.09 -0.04 0.04 -0.12 -0.09 0.09 -0.16 -0.05 0.05 -0.10 -0.02 -0.01 0.03 -0.02 -0.04 0.10 -0.04 0.01 -0.02 -0.02 -0.03 0.09 -0.03 -0.02 0.07 -0.04 0.00 0.01 -0.03 -0.02 0.08 -0.01 0.00 0.02 0.10 -0.07 0.04 -0.19 0.08 0.06 0.08 -0.03 -0.03 -0.22 0.13 -0.01 -0.08 0.07 -0.05 0.11 0.07 -0.11 -0.01 -0.04 0.12 -0.03 -0.03 0.09 -0.05 0.01 -0.02 -0.30 0.12 0.09 0.19 -0.07 -0.06 -0.34 0.21 -0.03 0.01 0.07 -0.17 0.21 0.11 -0.17 0.13 0.04 -0.01 -0.05 0.23 0.09 0.03 -0.01 -0.17 0.00 -0.05 0.08 0.11 0.05 0.09 -0.06 -0.17 0.27 -0.02 0.02 -0.22 -0.07 -0.03 -0.13 -0.03 -0.01 -0.14 0.00 -0.05 0.05 0.00 -0.04 0.04 -0.01 -0.02 -0.06 0.00 -0.05 0.09 -0.01 -0.02 -0.05 -0.02 -0.01 -0.11 0.01 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