Gaussian 09 GINC-KIMIK2075 CBGUSER 000188530 EM64L-G09RevD.01 25-Oct-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 279.61109999999985 0 1 AuxInfo=1/0/N:19,20,9,14,18,7,8,13,16,6,11,17,10,15,12,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s10;s4s5s8;s11;s11;s2;s2;s1s13s15;s14s15;s16;s16;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s16;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13966.inp" -scrdir="/scratch/" chk=000188530.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188530 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 13 14 14 15 15 16 16 16 18 19 19 19 20 20 20 17 15 16 10 12 39 12 7 8 9 21 10 22 23 12 24 25 26 27 28 11 13 14 17 29 18 30 17 18 19 20 31 32 33 34 35 36 37 38 1.712 1.3547 1.4833 1.2167 1.3833 0.9922 1.2085 1.5435 1.5423 1.5304 1.1218 1.5129 1.1099 1.1108 1.4921 1.1098 1.1238 1.1009 1.0943 1.0954 1.4895 1.4065 1.4066 1.3876 1.0923 1.3937 1.0973 1.4203 1.404 1.5181 1.5191 1.111 1.0866 1.0963 1.0972 1.0999 1.0954 1.0986 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 12 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 12 12 24 6 6 6 26 26 27 3 3 7 10 10 13 4 4 5 11 11 17 11 11 18 2 2 17 2 2 2 19 19 20 1 1 13 14 14 15 16 16 16 33 33 34 16 16 16 36 36 37 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 39 8 9 21 9 21 21 10 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 7 11 11 13 14 14 5 8 8 17 29 29 18 30 30 17 18 18 19 20 31 20 31 31 13 15 15 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.9724 112.6994 110.4203 109.9729 108.4772 111.169 107.8797 108.8436 113.8429 109.9866 108.5281 109.0508 109.6786 105.4135 112.5036 111.5299 109.0147 110.1449 108.4181 104.8959 110.6125 112.4988 111.7755 107.4586 106.4944 107.712 122.079 120.363 117.5574 123.0404 117.5367 119.4202 118.8558 109.3016 131.8424 119.7955 120.9668 119.2373 121.3608 118.7283 119.9109 113.8607 126.3511 119.7818 108.164 101.1708 108.0934 113.9596 112.5007 112.102 120.3235 119.1276 120.5489 119.0903 119.9373 120.9707 111.6217 112.2158 111.2371 107.6977 107.3042 106.4792 111.5985 111.3756 111.2708 108.2528 107.8329 106.2799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 15 15 15 39 39 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 6 6 22 22 23 23 6 6 24 24 25 25 3 3 7 7 10 10 14 14 10 10 13 13 11 11 29 29 11 11 30 30 2 2 18 18 2 2 17 17 2 2 2 20 20 20 31 31 31 2 2 2 19 19 19 31 31 31 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 16 16 16 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 18 19 20 31 5 8 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 3 11 3 11 3 11 4 5 4 5 4 5 13 14 13 14 17 29 17 29 18 30 18 30 1 15 1 15 15 32 15 32 1 13 1 13 14 32 14 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -176.715 4.212 78.6403 -161.3309 -43.4268 1.4653 -178.3707 66.6194 -56.0962 -170.9415 -170.3353 66.9491 -47.8962 -51.403 -174.1186 71.0361 -175.9863 59.6681 -55.6885 61.6678 -62.6778 -178.0343 -57.598 178.0563 62.6998 175.7649 -64.0544 57.2816 -61.6307 58.5501 179.8861 57.0575 177.2382 -61.4257 -14.251 166.0116 108.976 -70.7614 -136.0554 44.2072 -166.3978 13.7949 -41.2916 138.9012 72.9608 -106.8465 -170.0643 9.3339 9.6779 -170.9239 179.7903 0.0213 0.403 -179.366 179.9664 -0.1165 -0.6127 179.3044 -179.9259 0.0038 -0.1529 179.7768 0.3996 179.9246 -179.5165 0.0085 0.5741 -179.3564 179.7139 -0.2166 179.0392 -0.4807 0.016 -179.5039 172.9564 -66.039 53.1345 61.3074 -177.688 -58.5145 -67.7234 53.2812 172.4547 -175.1552 63.7334 -54.6532 -59.3395 179.5491 61.1625 69.8923 -51.2191 -169.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10606 LenP2D= 33033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.41D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00290 0.00320 0.00408 0.00478 0.00544 0.00848 0.00870 0.01200 0.01663 0.01914 0.01930 0.02010 0.02037 0.02055 0.02080 0.02115 0.02124 0.02149 0.03232 0.03570 0.03790 0.03794 0.03931 0.04215 0.04378 0.04825 0.04997 0.05210 0.05293 0.05443 0.05516 0.05548 0.05565 0.05691 0.05761 0.05826 0.08104 0.09691 0.09838 0.13066 0.13212 0.15293 0.15794 0.15905 0.15996 0.16000 0.16000 0.16001 0.16002 0.16012 0.16046 0.16054 0.16101 0.16156 0.16834 0.17482 0.17822 0.20051 0.20322 0.22106 0.22414 0.23704 0.23920 0.24621 0.24958 0.24998 0.25010 0.25153 0.25873 0.27411 0.28632 0.29125 0.29407 0.30150 0.30738 0.31058 0.31223 0.31441 0.32356 0.32428 0.32572 0.32596 0.32707 0.32930 0.33544 0.33651 0.33681 0.33860 0.33927 0.34025 0.34094 0.34129 0.34168 0.34293 0.34367 0.34546 0.35108 0.35359 0.38268 0.41089 0.42729 0.44496 0.45045 0.46020 0.47686 0.48256 0.49153 0.56184 0.88123 0.99588 RFO step: Lambda=-1.10003154D-08. 1 2 0.00038774 0.00000016 0.00000010 0.00000004 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 R33 R34 R35 R36 R37 R38 R39 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.43222 2.61402 2.83584 2.39960 2.65878 1.88239 2.36410 2.92264 2.92401 2.92215 2.09073 2.89923 2.09913 2.09747 2.86115 2.09163 2.09230 2.08486 2.09338 2.08997 2.82870 2.68953 2.68298 2.64409 2.06633 2.65289 2.06876 2.69300 2.69106 2.90528 2.89237 2.09575 2.06595 2.08849 2.08528 2.08593 2.08765 2.08405 2.08554 2.09850 1.89896 1.92830 1.92042 1.89274 1.94781 1.87321 1.89976 2.00837 1.92004 1.90348 1.90310 1.88065 1.84039 1.98223 1.94689 1.90983 1.89279 1.85946 1.86720 1.93298 1.94085 1.93634 1.89191 1.87787 1.88168 2.11410 2.09837 2.07066 2.14160 2.07507 2.06651 2.11827 1.93630 2.22836 2.09768 2.11449 2.07101 2.11728 2.05821 2.10769 2.03616 2.19074 2.05615 1.91488 1.82363 1.88818 1.97787 1.93794 1.91615 2.08006 2.07798 2.12515 2.10360 2.08223 2.09735 1.91858 1.95739 1.91870 1.88702 1.89122 1.88937 1.92063 1.93305 1.92534 1.89697 1.89611 1.89092 -3.09412 0.06573 1.35460 -2.80276 -0.76194 0.02399 -3.09475 1.18244 -0.97510 -2.98567 -2.94219 1.18345 -0.82711 -0.86605 -3.02360 1.24902 -3.00057 1.13719 -0.92545 1.13997 -1.00546 -3.06810 -0.94007 -3.08550 1.13505 3.10728 -1.07107 1.02309 -1.02875 1.07608 -3.11294 1.03546 3.14029 -1.04873 0.01047 3.14137 2.17697 -0.97532 -2.11698 1.01392 -2.88327 0.28298 -0.70839 2.45786 1.29615 -1.82079 3.14108 0.00047 0.01009 -3.13053 3.14135 -0.00041 -0.00121 3.14021 3.13880 -0.00016 -0.00186 -3.14082 -3.13770 0.00169 0.00406 -3.13973 0.00448 -3.13957 -3.13982 -0.00068 0.01546 -3.12393 3.14025 0.00086 3.11924 -0.01988 -0.00391 3.14016 3.14097 -1.04236 1.06055 1.11026 -3.07308 -0.97017 -1.05589 1.04396 -3.13631 3.12882 1.03094 -1.06247 -1.07055 3.11476 1.02136 1.10741 -0.99047 -3.08387 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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-0.00050 -0.00048 -0.00051 -0.00055 -0.00053 -0.00056 -0.00048 -0.00047 -0.00049 0.00021 0.00017 0.00021 0.00024 0.00021 0.00024 0.00016 0.00013 0.00016 0.00007 0.00008 0.00008 0.00009 0.00009 0.00010 0.00013 0.00024 0.00013 0.00024 0.00014 0.00025 -0.00020 -0.00022 -0.00022 -0.00023 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00007 -0.00006 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00052 0.00045 0.00049 0.00050 0.00044 0.00047 0.00053 0.00047 0.00050 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00006 0.00003 -0.00005 -0.00005 -0.00001 -0.00006 0.00003 0.00000 -0.00001 0.00008 -0.00003 -0.00008 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00015 0.00018 -0.00012 -0.00015 -0.00016 -0.00006 0.00014 -0.00033 -0.00029 -0.00027 -0.00034 -0.00030 -0.00028 -0.00029 -0.00026 -0.00023 -0.00070 -0.00067 -0.00069 -0.00076 -0.00073 -0.00075 -0.00068 -0.00065 -0.00067 0.00029 0.00027 0.00031 0.00032 0.00030 0.00034 0.00022 0.00020 0.00024 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00021 -0.00003 0.00018 0.00000 0.00021 -0.00017 -0.00018 -0.00015 -0.00017 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 0.00026 0.00022 0.00024 0.00026 0.00022 0.00024 0.00026 0.00022 0.00025 3.43222 2.61404 2.83583 2.39962 2.65877 1.88239 2.36409 2.92260 2.92400 2.92214 2.09072 2.89919 2.09913 2.09748 2.86112 2.09161 2.09231 2.08487 2.09337 2.08996 2.82868 2.68955 2.68298 2.64409 2.06632 2.65289 2.06877 2.69297 2.69106 2.90527 2.89236 2.09574 2.06595 2.08849 2.08528 2.08592 2.08765 2.08406 2.08554 2.09846 1.89895 1.92832 1.92048 1.89277 1.94776 1.87315 1.89975 2.00831 1.92007 1.90347 1.90309 1.88073 1.84036 1.98215 1.94691 1.90985 1.89280 1.85951 1.86720 1.93295 1.94087 1.93634 1.89190 1.87788 1.88170 2.11406 2.09840 2.07068 2.14159 2.07508 2.06651 2.11826 1.93631 2.22835 2.09767 2.11450 2.07102 2.11728 2.05819 2.10771 2.03614 2.19075 2.05615 1.91491 1.82359 1.88820 1.97786 1.93795 1.91616 2.08004 2.07799 2.12516 2.10359 2.08223 2.09737 1.91858 1.95740 1.91870 1.88702 1.89122 1.88937 1.92066 1.93307 1.92530 1.89697 1.89611 1.89092 -3.09397 0.06591 1.35448 -2.80290 -0.76210 0.02394 -3.09461 1.18212 -0.97539 -2.98593 -2.94252 1.18315 -0.82739 -0.86635 -3.02386 1.24879 -3.00127 1.13652 -0.92614 1.13920 -1.00619 -3.06885 -0.94076 -3.08615 1.13438 3.10758 -1.07080 1.02340 -1.02843 1.07638 -3.11260 1.03568 3.14049 -1.04849 0.01049 3.14138 2.17697 -0.97533 -2.11698 1.01391 -2.88327 0.28319 -0.70842 2.45804 1.29615 -1.82058 3.14092 0.00029 0.00993 -3.13070 3.14134 -0.00043 -0.00121 3.14021 3.13881 -0.00014 -0.00186 -3.14081 -3.13770 0.00169 0.00406 -3.13973 0.00448 -3.13959 -3.13983 -0.00072 0.01548 -3.12391 3.14025 0.00086 3.11921 -0.01988 -0.00391 3.14019 3.14097 -1.04235 1.06056 1.11030 -3.07302 -0.97012 -1.05584 1.04402 -3.13626 3.12907 1.03115 -1.06222 -1.07029 3.11498 1.02160 1.10767 -0.99024 -3.08362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002358 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.682689e-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 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 13 14 14 15 15 16 16 16 18 19 19 19 20 20 20 17 15 16 10 12 39 12 7 8 9 21 10 22 23 12 24 25 26 27 28 11 13 14 17 29 18 30 17 18 19 20 31 32 33 34 35 36 37 38 1.8163 1.3833 1.5007 1.2698 1.407 0.9961 1.251 1.5466 1.5473 1.5463 1.1064 1.5342 1.1108 1.1099 1.5141 1.1068 1.1072 1.1033 1.1078 1.106 1.4969 1.4232 1.4198 1.3992 1.0935 1.4039 1.0947 1.4251 1.424 1.5374 1.5306 1.109 1.0933 1.1052 1.1035 1.1038 1.1047 1.1028 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 12 7 7 7 8 8 9 6 6 6 10 10 22 6 6 6 12 12 24 6 6 6 26 26 27 3 3 7 10 10 13 4 4 5 11 11 17 11 11 18 2 2 17 2 2 2 19 19 20 1 1 13 14 14 15 16 16 16 33 33 34 16 16 16 36 36 37 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 39 8 9 21 9 21 21 10 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 7 11 11 13 14 14 5 8 8 17 29 29 18 30 30 17 18 18 19 20 31 20 31 31 13 15 15 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.2349 108.8021 110.4834 110.0318 108.4458 111.6013 107.3268 108.8485 115.0709 110.0101 109.0613 109.0397 107.7531 105.4468 113.5733 111.5487 109.4252 108.449 106.5394 106.9829 110.7517 111.2024 110.9443 108.3984 107.5943 107.8124 121.1292 120.228 118.64 122.7045 118.8929 118.4025 121.3678 110.9417 127.6754 120.1884 121.1514 118.6603 121.311 117.927 120.7618 116.6635 125.5202 117.8085 109.7146 104.4865 108.1849 113.3239 111.0356 109.7875 119.1787 119.0594 121.7619 120.5273 119.3031 120.1694 109.9264 112.1504 109.9337 108.1183 108.3591 108.2532 110.0439 110.7555 110.3141 108.6882 108.6394 108.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 15 15 15 39 39 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 6 6 22 22 23 23 6 6 24 24 25 25 3 3 7 7 10 10 14 14 10 10 13 13 11 11 29 29 11 11 30 30 2 2 18 18 2 2 17 17 2 2 2 20 20 20 31 31 31 2 2 2 19 19 19 31 31 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 15 15 16 16 16 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 17 18 19 20 31 5 8 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 3 11 3 11 3 11 4 5 4 5 4 5 13 14 13 14 17 29 17 29 18 30 18 30 1 15 1 15 15 32 15 32 1 13 1 13 14 32 14 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -177.2798 3.7662 77.6127 -160.586 -43.656 1.3748 -177.3161 67.749 -55.8693 -171.0661 -168.5749 67.8068 -47.39 -49.6212 -173.2395 71.5637 -171.9199 65.1562 -53.0242 65.3152 -57.6087 -175.7892 -53.8623 -176.7862 65.0334 178.0343 -61.3679 58.6189 -58.9431 61.6547 -178.3585 59.3275 179.9253 -60.0879 0.6001 179.9874 124.7311 -55.8816 -121.2942 58.0931 -165.1989 16.2134 -40.5875 140.8248 74.2641 -104.3236 179.9709 0.027 0.5779 -179.366 179.9862 -0.0235 -0.0696 179.9207 179.84 -0.0091 -0.1064 -179.9555 -179.7769 0.0971 0.2326 -179.8934 0.257 -179.884 -179.8982 -0.0391 0.8858 -178.9882 179.9233 0.0493 178.719 -1.1388 -0.2241 179.918 179.9645 -59.723 60.765 63.613 -176.0745 -55.5864 -60.4979 59.8146 -179.6973 179.2679 59.0684 -60.8748 -61.3379 178.4625 58.5194 63.45 -56.7496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 279.61109999999985 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2.949095 0.000000 6.474348 6.467111 0.000000 10.035972 10.805999 5.049211 0.000000 9.954269 10.782598 4.611447 2.318843 0.000000 7.043902 8.124559 2.863302 3.780012 2.947927 0.000000 5.517325 6.624861 2.445504 4.946848 4.446356 1.546594 0.000000 7.782770 8.658234 3.090859 2.407213 2.484504 1.547321 2.541851 0.000000 7.521151 9.050407 4.373190 4.265980 3.262848 1.546333 2.534070 2.558721 0.000000 5.340063 5.741855 1.269815 5.433098 5.050843 2.599351 1.534204 3.162943 3.928437 0.000000 4.114829 4.245044 2.401448 6.777567 6.543261 3.977428 2.606899 4.536946 5.132624 1.496886 0.000000 9.277210 10.105595 4.140644 1.406964 1.251026 2.561326 3.906882 1.514056 3.120287 4.490341 5.931433 0.000000 2.781083 3.691287 3.702141 7.555990 7.365666 4.545138 3.004940 5.249945 5.367806 2.562897 1.423238 6.721126 0.000000 4.618663 3.755054 2.825931 7.548382 7.378233 5.111171 3.901486 5.493075 6.398289 2.512000 1.419773 6.785670 2.442065 0.000000 2.800705 1.383278 5.096287 9.480404 9.405380 6.776241 5.298611 7.311892 7.763504 4.361260 2.865063 8.745665 2.467339 2.455531 0.000000 4.432059 1.500660 7.198192 11.704534 11.699271 9.196644 7.758055 9.648576 10.243831 6.684404 5.224488 11.040738 4.966292 4.373546 2.501199 0.000000 1.816250 2.390295 4.848046 8.859917 8.746209 5.943765 4.404106 6.601321 6.736423 3.835845 2.446641 8.080642 1.399190 2.802425 1.425074 3.784326 0.000000 4.115452 2.496055 4.229738 8.862464 8.765103 6.395813 5.068063 6.805803 7.590389 3.814658 2.461334 8.143320 2.826802 1.403851 1.424046 2.970564 2.439717 0.000000 5.143535 2.484380 7.421688 12.231732 11.955972 9.507340 8.122472 10.111817 10.553171 7.003167 5.615998 11.440101 5.486048 4.692231 3.186935 1.537407 4.424869 3.395626 0.000000 4.901349 2.396617 8.586703 12.895148 13.014560 10.445537 8.966381 10.864526 11.417579 7.996749 6.515032 12.294620 6.060189 5.779614 3.690781 1.530575 4.752746 4.392609 2.563125 0.000000 7.558604 8.388934 2.668929 4.090704 2.722739 1.106365 2.167672 2.153586 2.172694 2.762048 4.196548 2.733950 4.961653 5.154928 7.022225 9.357478 6.329257 6.490550 9.506183 10.694026 0.000000 5.132157 6.504777 3.178455 5.024933 4.963057 2.191252 1.110810 2.754002 2.843988 2.167853 2.848542 4.214566 2.891575 4.193479 5.249892 7.726056 4.224035 5.211924 8.281491 8.805502 3.090341 0.000000 5.168350 6.517579 3.144660 5.868394 5.069396 2.178331 1.109931 3.494433 2.663658 2.150392 2.843231 4.726856 2.912375 4.175985 5.253660 7.715654 4.242623 5.200165 7.953703 8.908019 2.570867 1.767090 0.000000 7.616331 8.696291 3.809802 2.517387 3.256692 2.208478 2.851475 1.106841 2.811991 3.629777 4.805561 2.139655 5.299719 5.838602 7.406600 9.758489 6.600654 7.049932 10.368614 10.867651 3.091954 2.610930 3.806445 0.000000 7.647604 8.155139 2.394418 2.745089 3.058609 2.181656 2.721244 1.107198 3.510854 2.758772 4.078475 2.114873 5.009558 4.810533 6.806827 9.023073 6.288116 6.141366 9.495232 10.269973 2.512974 2.993222 3.776826 1.779574 0.000000 8.623155 10.091415 4.986959 3.909273 2.629972 2.194828 3.501171 2.808403 1.103261 4.766734 6.076903 2.788211 6.421875 7.271767 8.783349 11.246963 7.802347 8.522620 11.525749 12.451382 2.514769 3.849736 3.695467 3.143502 3.835138 0.000000 7.279109 9.039567 4.911866 4.415589 3.944441 2.203939 2.806069 2.838805 1.107770 4.294802 5.339566 3.539160 5.363785 6.675545 7.809170 10.307394 6.681112 7.780719 10.754631 11.378040 3.104179 2.666283 2.989035 2.641592 3.824019 1.793271 0.000000 7.292395 8.936277 4.717512 5.327415 4.059702 2.199310 2.779059 3.523351 1.105967 4.157116 5.211139 4.108748 5.308160 6.497979 7.692866 10.156873 6.619814 7.613589 10.350787 11.330107 2.523970 3.221021 2.444913 3.839055 4.357251 1.782695 1.788818 0.000000 2.878086 4.539838 4.075175 7.316026 7.089038 4.167889 2.653510 4.990307 4.712932 2.816338 2.198034 6.456535 1.093457 3.445399 3.444261 5.908036 2.149642 3.919916 6.434200 6.891581 4.735532 2.346988 2.391208 4.928884 4.980916 5.805188 4.581022 4.599668 0.000000 5.713155 4.664602 2.463747 7.246739 7.053406 5.152176 4.203389 5.380407 6.569436 2.677846 2.161041 6.517870 3.425504 1.094742 3.452260 5.045217 3.896969 2.177468 5.237630 6.490275 5.032612 4.643363 4.614755 5.864164 4.559888 7.325622 6.962798 6.749642 4.343109 0.000000 4.995348 2.126195 6.829688 11.240281 11.365684 9.022515 7.654182 9.315443 10.181660 6.460373 5.072921 10.664958 5.059458 4.043721 2.680451 1.109025 4.056575 2.694688 2.194899 2.172989 9.172133 7.625132 7.764572 9.433811 8.594483 11.142892 10.260971 10.203499 6.070912 4.556351 0.000000 4.988039 2.783090 4.864474 9.533552 9.465419 7.271701 6.026444 7.595431 8.537884 4.672431 3.443565 8.863096 3.919951 2.160632 2.188134 2.660593 3.438828 1.093256 2.952972 4.121398 7.281216 6.216925 6.199098 7.886594 6.834915 9.427799 8.774510 8.581745 5.013142 2.498884 2.127064 0.000000 6.209207 3.445099 8.153231 12.983368 12.734210 10.397138 9.056121 10.938328 11.504753 7.855326 6.512034 12.226410 6.500974 5.454962 4.170387 2.177890 5.473174 4.180680 1.105180 2.847397 10.346713 9.242577 8.935764 11.224870 10.256121 12.451248 11.737324 11.328107 7.480819 5.847355 2.537277 3.502391 0.000000 5.181854 2.763050 6.572283 11.494120 11.094447 8.730935 7.414086 9.373701 9.815502 6.239719 4.944411 10.647764 5.008637 3.969288 2.964467 2.204675 4.166591 2.840328 1.103484 3.526623 8.640357 7.694998 7.242876 9.722696 8.750478 10.749019 10.106355 9.603039 5.987703 4.422194 2.565530 2.412267 1.788186 0.000000 4.971101 2.738033 7.995659 12.800923 12.423068 9.860313 8.439248 10.591906 10.784336 7.459611 6.061383 11.944663 5.725103 5.333313 3.583033 2.176970 4.587426 4.090205 1.103827 2.784375 9.874824 8.586589 8.134806 10.831178 10.066360 11.783470 10.965111 10.482511 6.561468 5.983118 3.105000 3.862644 1.791185 1.788615 0.000000 5.998733 3.379810 9.285093 13.657246 13.790364 11.309697 9.862773 11.683876 12.345841 8.802252 7.345116 13.080735 7.020038 6.466056 4.589504 2.173055 5.757075 5.069387 2.829233 1.104736 11.504432 9.746892 9.837163 11.724712 11.026152 13.359561 12.345845 12.273658 7.900324 7.052726 2.533285 4.584515 2.666997 3.854193 3.142716 0.000000 4.784985 2.628582 8.644716 12.654992 12.956127 10.393548 8.915658 10.702795 11.345055 8.011813 6.552082 12.151166 6.032819 5.914181 3.828564 2.180658 4.746801 4.598888 3.516926 1.102833 10.743067 8.627496 8.939712 10.601393 10.117910 12.382747 11.210900 11.335192 6.805518 6.657377 2.499566 4.437560 3.851433 4.364442 3.793586 1.793721 0.000000 4.683602 2.637883 9.067543 13.407869 13.419473 10.740160 9.225993 11.284381 11.601336 8.375550 6.879094 12.738199 6.248357 6.294580 4.016119 2.175658 4.874790 4.935520 2.810839 1.103620 10.998947 9.060942 9.042226 11.278405 10.774184 12.660652 11.543906 11.421345 6.978243 7.092871 3.091422 4.810303 3.209327 3.809445 2.578696 1.793813 1.788920 0.000000 10.991094 11.734811 5.796201 0.996118 2.382625 4.511902 5.793789 3.271340 4.870798 6.275773 7.661159 1.968555 8.480293 8.394033 10.397785 12.605228 9.797484 9.731658 13.085773 13.822775 4.670507 5.946644 6.661539 3.472741 3.605603 4.318516 5.097054 5.890256 8.239581 8.024750 12.125695 10.369842 13.816517 12.314875 13.664130 14.566757 13.602783 14.343872 0.000000 0.7324497 0.0989565 0.0917698 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= 228 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10529 LenP2D= 32706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.83D-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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1342.25367339866 -1342.23204252927 0.021630869388 -1342.56431244666 -0.332269917389 -1342.44917580104 0.115136645614 -1342.71029406658 -0.261118265537 -1342.73455256995 -0.024258503366 -1342.73595795452 -0.001405384578 -1342.73630877103 -0.000350816505 -1342.73634683135 -0.000038060323 -1342.73635219343 -0.000005362081 -1342.73641136133 -0.000059167900 -1342.73641294775 -0.000001586413 -1342.73641194369 0.000001004056 -1342.73641390539 -0.000001961697 -1342.73641394246 -0.000000037078 -1342.73641394371 -0.000000001246 -1342.73641394379 -0.000000000075 -1342.73641394383 -0.000000000042 -1342.73641394 18 1.338276382952e+03 -6.385569351286e+03 2.088997245648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 1.75759055e+00 -2.99198544e-01 2.30848595e-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 32 33 34 35 36 37 38 39 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020664564 0.038127879 0.022527310 0.012325659 0.000168130 0.003378755 -0.031013956 -0.064444972 -0.027449282 -0.007159071 -0.017146640 0.025400376 -0.015644411 0.028114249 -0.063112498 0.003263135 -0.003655923 -0.004090829 -0.006135526 0.010898510 -0.002466622 0.016289277 -0.005665358 0.000030184 -0.007636923 0.002907402 -0.006575218 0.032887255 0.054181986 0.023862498 -0.005767003 -0.004475786 -0.002655993 0.007864446 -0.021213226 0.045979141 -0.005071127 0.005622189 0.001186359 -0.002589618 -0.010829152 -0.005107903 -0.007916093 0.007876842 0.002862664 0.001814439 0.005357705 0.006582890 -0.017188099 -0.027865436 -0.016351532 -0.000616987 -0.003999628 -0.001770316 0.000653384 0.000260574 -0.010364953 0.008573692 -0.003172697 0.004733748 -0.000367846 0.001729610 0.008303712 -0.000389520 -0.000029294 0.001122878 0.000149205 -0.002286832 0.000733010 -0.002982740 0.001510546 -0.002566976 -0.006845480 0.008481959 -0.001404879 -0.001679197 -0.000407629 -0.000675888 0.000794348 0.000870482 0.008833800 0.005046729 0.004497792 -0.002890263 0.000052990 0.000976760 0.000423918 -0.000830884 0.002127735 0.001020631 0.004184022 0.000316668 -0.000562263 0.002254988 -0.003071580 -0.001949223 0.003744671 -0.004703199 -0.000744356 -0.003994744 -0.001989105 -0.002036325 0.001743531 0.003003980 0.003094756 0.004334696 -0.004468884 -0.001999203 -0.002038605 -0.002275625 0.002557087 -0.001316208 0.002385800 -0.003593745 0.000543011 0.002284164 -0.004265452 0.064444972 0.014584189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1342.75653964971 -1342.75655097564 -0.000011325926 -1342.75655089788 0.000000077760 -1342.75655101665 -0.000000118777 -1342.75655102425 -0.000000007594 -1342.75655102685 -0.000000002604 -1342.75655102700 -0.000000000151 -1342.75655102702 -0.000000000015 -1342.75655102703 -0.000000000012 -1342.75655103 9 1.337180649388e+03 -6.333626856236e+03 2.063662957465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 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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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22401 0.97479 1.00988 1.09094 0.92513 1.80032 1.78992 1.79713 0.22736 0.22846 0.22815 0.89401 0.75867 0.84741 0.89777 0.72052 0.87087 1.13235 0.85931 0.94686 0.91036 0.99033 1.18294 1.25167 0.18727 0.35710 0.43457 1.13253 0.85916 0.97393 0.87323 1.29153 1.08853 0.98654 0.41472 0.28558 0.32356 1.13239 0.85935 0.95524 0.89143 1.05811 1.19269 1.18940 0.27345 0.43761 0.42957 1.13254 0.85916 0.97702 0.85363 1.22126 1.09158 1.06280 0.38317 0.38938 0.26763 1.17432 0.81413 0.72113 0.57314 0.83901 0.85480 0.92103 0.00123 -0.01694 0.14186 1.17425 0.81407 0.72057 0.69152 0.88086 0.89078 0.91095 0.10760 0.16993 0.19614 1.17423 0.81415 0.72595 0.65094 0.85698 0.92079 0.91681 0.10193 0.18070 0.17315 1.17424 0.81429 0.72226 0.71449 0.92248 0.87298 0.91246 0.23507 0.15998 0.20925 1.17464 0.81371 0.78893 0.36779 0.91528 0.83061 0.70773 0.03471 0.10134 0.15339 1.17433 0.81384 0.74917 0.48053 0.89974 0.88700 0.82984 -0.07779 -0.17825 0.10681 1.17473 0.81392 0.81197 0.24876 0.88674 0.72735 0.79297 0.13374 0.14439 0.09550 1.17436 0.81392 0.75067 0.56079 0.90900 0.90796 0.80285 0.00931 0.17493 0.19334 1.17439 0.81395 0.75262 0.58111 0.91531 0.90258 0.78700 0.09662 0.16230 0.20355 1.17443 0.81392 0.77707 0.26985 0.78459 0.91598 0.83575 -0.05031 -0.12544 0.10605 1.17452 0.81406 0.75134 0.54040 0.81528 0.81404 0.89073 0.03665 0.10066 0.04344 1.17441 0.81385 0.73027 0.77686 0.92167 0.80300 0.83168 0.09779 0.03921 0.18629 1.17430 0.81408 0.74563 0.53264 0.92694 0.88622 0.82739 0.07095 0.14891 0.22704 1.17423 0.81434 0.72608 0.68757 0.92677 0.93095 0.86211 0.22096 0.22122 0.12126 1.17422 0.81430 0.72591 0.69849 0.88013 0.93225 0.90704 0.14927 0.21578 0.18832 0.51101 0.23882 0.50742 0.26280 0.50703 0.25008 0.50702 0.25667 0.50172 0.19736 0.50975 0.23573 0.51052 0.29263 0.51114 0.27789 0.51353 0.21414 0.50872 0.21091 0.51799 0.27858 0.51496 0.23693 0.50749 0.27339 0.51077 0.24614 0.50719 0.25720 0.50776 0.28493 0.50859 0.25287 0.50756 0.26107 0.47381 0.15239 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 32 33 34 35 36 37 38 39 Cl O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.029181 -0.252767 -0.229317 -0.419241 -0.238156 -0.023704 -0.556669 -0.515619 -0.737504 0.111877 0.314783 0.169936 -0.297120 -0.389434 0.498118 0.018864 -0.375044 -0.354093 -0.685472 -0.685722 0.250165 0.229773 0.242883 0.236305 0.300917 0.254523 0.196844 0.210966 0.272339 0.280369 0.203434 0.248107 0.219118 0.243091 0.235614 0.207310 0.238542 0.231369 0.373799 0.00000 1.72991759e+00 -4.52897961e-01 3.88113133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3970 -1.1512 0.9865 4.6510 -111.4101 -122.6131 -132.5781 -14.1694 -14.8990 -1.5914 10.7903 -0.4126 -10.3776 -14.1694 -14.8990 -1.5914 87.4462 -14.4348 -141.3404 -12.3375 -102.5168 2.5547 2.6845 2.0888 -51.3185 -5.9930 -11062.4654 -1304.3627 -830.0021 269.1210 -805.3338 149.8578 -168.3468 -350.1836 -174.3778 -2126.2947 -2380.2589 -361.5834 -90.3197 -116.8830 10.6871 0 -1342.756551 2.384E-9 6.705E-6 8.0223175,-0.3067887,-7.7155288,-10.534623,-11.0770048,-1.1831429 C01 [X(C15H19Cl1O4)] 1.7299176 -0.452898 0.3881131 @ -0.000001868 -0.000002424 -0.000001763 0.000012988 0.000001801 0.000014616 -0.000012295 0.000000241 -0.000003384 -0.000000728 0.000001967 -0.000001854 0.000007185 -0.000005087 0.000010482 0.000018990 0.000005050 -0.000004103 -0.000002487 -0.000014927 -0.000009204 -0.000007287 -0.000004137 -0.000000308 0.000002593 0.000000559 0.000008838 0.000007138 0.000007911 0.000018423 -0.000012340 -0.000008287 -0.000009110 -0.000001587 0.000026406 0.000001208 -0.000000463 0.000014466 0.000006927 0.000008584 0.000001651 0.000004068 -0.000017098 0.000008232 -0.000006467 -0.000004995 -0.000000719 -0.000016422 0.000016994 -0.000014262 -0.000005303 -0.000000077 -0.000003285 -0.000001080 0.000001039 -0.000005873 0.000002244 -0.000004310 -0.000007284 -0.000004728 -0.000003712 -0.000001130 0.000005993 0.000006235 0.000002325 0.000003962 -0.000001855 0.000008175 0.000004901 0.000003411 -0.000002344 -0.000001912 0.000003743 -0.000001573 -0.000000499 -0.000006474 -0.000000197 0.000003233 -0.000000411 -0.000000401 -0.000002714 -0.000003045 -0.000002369 0.000001270 0.000002019 -0.000002203 -0.000000463 -0.000004643 0.000000308 -0.000002317 -0.000002008 0.000001926 -0.000001618 -0.000000875 -0.000002098 -0.000000766 -0.000001524 -0.000000568 -0.000003004 -0.000001342 0.000000144 -0.000003527 -0.000000954 -0.000001938 -0.000001932 0.000000633 0.000001334 -0.000003064 0.000001945 -0.000003427 -0.000000143 -0.000002334 0.000000889 -0.000003144 0.000001217 0.000001145 0.000002661 279.61109999999985 AuxInfo=1/0/N:19,20,9,14,18,7,8,13,16,6,11,17,10,15,12,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s10;s4s5s8;s11;s11;s2;s2;s1s13s15;s14s15;s16;s16;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s16;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000188530 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61109999999985 0 1 AuxInfo=1/0/N:19,20,9,14,18,7,8,13,16,6,11,17,10,15,12,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s10;s4s5s8;s11;s11;s2;s2;s1s13s15;s14s15;s16;s16;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s16;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14726.inp" -scrdir="/scratch/" chk=000188530-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 000188530 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000221 0.000040 0.091459 0.027425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.643878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.0267379965 246 568 246 79 79 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 39 39 39 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 0 0 0 0 0 0 0 0 279.61109999999985 AuxInfo=1/0/N:19,20,9,14,18,7,8,13,16,6,11,17,10,15,12,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s10;s4s5s8;s11;s11;s2;s2;s1s13s15;s14s15;s16;s16;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s16;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949095 0.000000 6.474348 6.467110 0.000000 10.035971 10.805998 5.049211 0.000000 9.954268 10.782598 4.611447 2.318843 0.000000 7.043902 8.124559 2.863302 3.780012 2.947926 0.000000 5.517324 6.624860 2.445504 4.946848 4.446356 1.546595 0.000000 7.782769 8.658233 3.090860 2.407213 2.484504 1.547321 2.541851 0.000000 7.521151 9.050407 4.373190 4.265980 3.262848 1.546333 2.534071 2.558721 0.000000 5.340062 5.741854 1.269816 5.433098 5.050844 2.599352 1.534204 3.162943 3.928438 0.000000 4.114829 4.245044 2.401448 6.777566 6.543261 3.977429 2.606899 4.536946 5.132624 1.496886 0.000000 9.277209 10.105595 4.140644 1.406964 1.251026 2.561325 3.906882 1.514056 3.120286 4.490341 5.931433 0.000000 2.781082 3.691287 3.702142 7.555990 7.365666 4.545138 3.004939 5.249944 5.367806 2.562897 1.423238 6.721125 0.000000 4.618663 3.755053 2.825931 7.548382 7.378234 5.111171 3.901486 5.493075 6.398290 2.512000 1.419773 6.785670 2.442065 0.000000 2.800705 1.383277 5.096287 9.480404 9.405380 6.776241 5.298611 7.311892 7.763505 4.361260 2.865063 8.745665 2.467339 2.455531 0.000000 4.432059 1.500660 7.198192 11.704533 11.699271 9.196644 7.758054 9.648576 10.243830 6.684403 5.224488 11.040737 4.966292 4.373545 2.501198 0.000000 1.816250 2.390295 4.848046 8.859916 8.746209 5.943765 4.404105 6.601320 6.736423 3.835844 2.446640 8.080642 1.399190 2.802424 1.425075 3.784326 0.000000 4.115451 2.496055 4.229738 8.862464 8.765103 6.395812 5.068063 6.805803 7.590389 3.814657 2.461334 8.143319 2.826802 1.403851 1.424046 2.970564 2.439717 0.000000 5.143535 2.484381 7.421689 12.231732 11.955973 9.507340 8.122472 10.111818 10.553171 7.003167 5.615999 11.440102 5.486049 4.692231 3.186935 1.537407 4.424870 3.395627 0.000000 4.901349 2.396618 8.586704 12.895148 13.014560 10.445537 8.966381 10.864525 11.417579 7.996749 6.515032 12.294620 6.060189 5.779613 3.690781 1.530576 4.752746 4.392609 2.563125 0.000000 7.558604 8.388934 2.668930 4.090704 2.722739 1.106365 2.167673 2.153586 2.172694 2.762049 4.196548 2.733950 4.961653 5.154929 7.022225 9.357479 6.329258 6.490551 9.506184 10.694027 0.000000 5.132156 6.504776 3.178456 5.024933 4.963058 2.191252 1.110810 2.754002 2.843989 2.167853 2.848542 4.214566 2.891574 4.193479 5.249891 7.726056 4.224034 5.211924 8.281491 8.805501 3.090342 0.000000 5.168349 6.517578 3.144661 5.868394 5.069396 2.178331 1.109931 3.494433 2.663658 2.150392 2.843231 4.726856 2.912374 4.175985 5.253660 7.715654 4.242622 5.200165 7.953704 8.908019 2.570867 1.767090 0.000000 7.616331 8.696291 3.809802 2.517387 3.256692 2.208479 2.851476 1.106841 2.811992 3.629777 4.805561 2.139654 5.299719 5.838602 7.406601 9.758489 6.600654 7.049932 10.368614 10.867651 3.091954 2.610931 3.806446 0.000000 7.647603 8.155138 2.394418 2.745089 3.058609 2.181656 2.721243 1.107198 3.510853 2.758772 4.078475 2.114873 5.009558 4.810533 6.806826 9.023072 6.288116 6.141365 9.495232 10.269973 2.512974 2.993221 3.776826 1.779574 0.000000 8.623154 10.091414 4.986960 3.909273 2.629973 2.194828 3.501171 2.808403 1.103261 4.766735 6.076903 2.788210 6.421874 7.271767 8.783349 11.246963 7.802346 8.522619 11.525749 12.451382 2.514769 3.849736 3.695467 3.143503 3.835138 0.000000 7.279108 9.039567 4.911866 4.415589 3.944441 2.203939 2.806069 2.838805 1.107770 4.294802 5.339566 3.539159 5.363784 6.675545 7.809169 10.307393 6.681112 7.780719 10.754631 11.378040 3.104179 2.666283 2.989035 2.641592 3.824019 1.793271 0.000000 7.292395 8.936277 4.717512 5.327415 4.059702 2.199310 2.779060 3.523350 1.105967 4.157117 5.211140 4.108747 5.308160 6.497980 7.692866 10.156873 6.619814 7.613589 10.350788 11.330107 2.523970 3.221022 2.444913 3.839056 4.357251 1.782695 1.788818 0.000000 2.878086 4.539838 4.075175 7.316025 7.089038 4.167889 2.653509 4.990306 4.712932 2.816337 2.198034 6.456534 1.093457 3.445399 3.444261 5.908036 2.149642 3.919916 6.434200 6.891581 4.735532 2.346987 2.391207 4.928884 4.980915 5.805187 4.581022 4.599668 0.000000 5.713154 4.664601 2.463746 7.246739 7.053406 5.152176 4.203388 5.380407 6.569436 2.677845 2.161041 6.517870 3.425504 1.094742 3.452260 5.045217 3.896969 2.177468 5.237631 6.490275 5.032612 4.643362 4.614755 5.864165 4.559888 7.325622 6.962797 6.749642 4.343108 0.000000 4.995348 2.126195 6.829688 11.240280 11.365684 9.022515 7.654182 9.315443 10.181660 6.460373 5.072921 10.664958 5.059458 4.043721 2.680451 1.109025 4.056576 2.694688 2.194899 2.172989 9.172133 7.625131 7.764572 9.433811 8.594483 11.142892 10.260970 10.203499 6.070913 4.556351 0.000000 4.988038 2.783090 4.864474 9.533552 9.465419 7.271702 6.026444 7.595431 8.537885 4.672431 3.443566 8.863096 3.919951 2.160632 2.188134 2.660592 3.438828 1.093257 2.952973 4.121398 7.281217 6.216925 6.199098 7.886594 6.834915 9.427799 8.774510 8.581746 5.013143 2.498884 2.127063 0.000000 6.209207 3.445099 8.153230 12.983367 12.734209 10.397137 9.056120 10.938327 11.504753 7.855325 6.512033 12.226410 6.500974 5.454961 4.170386 2.177889 5.473174 4.180680 1.105180 2.847397 10.346713 9.242576 8.935763 11.224870 10.256120 12.451248 11.737324 11.328107 7.480819 5.847354 2.537276 3.502391 0.000000 5.181854 2.763050 6.572283 11.494120 11.094447 8.730936 7.414086 9.373701 9.815502 6.239719 4.944411 10.647764 5.008638 3.969288 2.964467 2.204675 4.166592 2.840328 1.103484 3.526623 8.640357 7.694998 7.242876 9.722696 8.750478 10.749019 10.106355 9.603039 5.987703 4.422194 2.565530 2.412267 1.788186 0.000000 4.971101 2.738033 7.995659 12.800922 12.423068 9.860313 8.439247 10.591906 10.784336 7.459610 6.061383 11.944663 5.725103 5.333313 3.583033 2.176970 4.587426 4.090205 1.103827 2.784375 9.874825 8.586589 8.134806 10.831178 10.066360 11.783470 10.965111 10.482511 6.561468 5.983118 3.105000 3.862644 1.791185 1.788615 0.000000 5.998734 3.379811 9.285093 13.657247 13.790365 11.309697 9.862773 11.683876 12.345842 8.802252 7.345116 13.080735 7.020039 6.466056 4.589505 2.173056 5.757076 5.069387 2.829233 1.104737 11.504433 9.746893 9.837163 11.724712 11.026152 13.359561 12.345845 12.273659 7.900325 7.052727 2.533286 4.584515 2.666997 3.854193 3.142717 0.000000 4.784985 2.628582 8.644716 12.654991 12.956127 10.393548 8.915657 10.702794 11.345055 8.011812 6.552082 12.151165 6.032819 5.914180 3.828564 2.180658 4.746801 4.598888 3.516926 1.102833 10.743067 8.627495 8.939711 10.601393 10.117910 12.382746 11.210900 11.335192 6.805519 6.657376 2.499566 4.437560 3.851433 4.364442 3.793586 1.793722 0.000000 4.683602 2.637883 9.067543 13.407869 13.419473 10.740160 9.225993 11.284380 11.601337 8.375550 6.879094 12.738199 6.248357 6.294579 4.016119 2.175658 4.874791 4.935520 2.810838 1.103620 10.998948 9.060942 9.042226 11.278406 10.774183 12.660652 11.543906 11.421346 6.978243 7.092871 3.091422 4.810303 3.209326 3.809445 2.578696 1.793813 1.788920 0.000000 10.991093 11.734810 5.796200 0.996118 2.382624 4.511902 5.793788 3.271340 4.870798 6.275772 7.661159 1.968555 8.480292 8.394032 10.397785 12.605228 9.797483 9.731658 13.085773 13.822775 4.670506 5.946643 6.661539 3.472740 3.605603 4.318516 5.097053 5.890255 8.239580 8.024749 12.125695 10.369842 13.816516 12.314875 13.664130 14.566757 13.602782 14.343872 0.000000 C15H19ClO4 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 0 0 0 0 0 0 0 0 279.61109999999985 AuxInfo=1/0/N:19,20,9,14,18,7,8,13,16,6,11,17,10,15,12,1,3,4,5,2/E:(1,2)/CRV:4.3,5.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1/rA:39ClOO1OO1CCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s10;s4s5s8;s11;s11;s2;s2;s1s13s15;s14s15;s16;s16;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s16;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324498 0.0989565 0.0917698 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= 13203 NPrTT= 66179 LenC2= 10529 LenP2D= 32706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.83D-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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1342.28391281851 -1341.56633635756 0.717576460948 -1342.10207040336 -0.535734045802 -1342.17373896162 -0.071668558252 -1342.72680071403 -0.553061752416 -1342.72247378393 0.004326930099 -1342.73276140639 -0.010287622451 -1342.75618123213 -0.023419825740 -1342.75632146511 -0.000140232981 -1342.75638257457 -0.000061109465 -1342.75638680789 -0.000004233318 -1342.75655064840 -0.000163840509 -1342.75655087157 -0.000000223169 -1342.75655002319 0.000000848381 -1342.75655348722 -0.000003464037 -1342.75655359368 -0.000000106452 -1342.75655359894 -0.000000005263 -1342.75655359911 -0.000000000169 -1342.75655359913 -0.000000000023 -1342.75655359915 -0.000000000022 -1342.75655360 20 1.337180654361e+03 -6.333627064613e+03 2.063663118656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 680000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.81D+02 1.85D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.40D+02 3.56D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.50D-01 1.30D-01. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.81D-04 1.94D-03. 76 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.14D-08 1.74D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.51D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.99D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.483 6.308 177.616 10.711 2.681 123.076 465.240 50.099 353.675 37.460 15.921 217.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3565.300S 2017-10-25T12:44:30.000+02:00 -100.70819 -18.81143 -18.80428 -18.76184 -18.75663 -10.03273 -9.99685 -9.99352 -9.98242 -9.97641 -9.93557 -9.93020 -9.92933 -9.92638 -9.91183 -9.91021 -9.90786 -9.90689 -9.90264 -9.88153 -9.18703 -7.01311 -6.99907 -6.99839 -1.01016 -0.98996 -0.95131 -0.92989 -0.81911 -0.77226 -0.74769 -0.74170 -0.70645 -0.68078 -0.67147 -0.64307 -0.63749 -0.60050 -0.57386 -0.55578 -0.54509 -0.51245 -0.49975 -0.48929 -0.45842 -0.44551 -0.44153 -0.42867 -0.42357 -0.41711 -0.41351 -0.40524 -0.39739 -0.39580 -0.38576 -0.37486 -0.37222 -0.36423 -0.36204 -0.35663 -0.34903 -0.34453 -0.33768 -0.33369 -0.32965 -0.32513 -0.32272 -0.30091 -0.29966 -0.29769 -0.29400 -0.28896 -0.28683 -0.26980 -0.26961 -0.24003 -0.22822 -0.21200 -0.20715 -0.09833 -0.05921 -0.04494 -0.02432 -0.01061 0.04304 0.04386 0.07137 0.07692 0.08379 0.08838 0.09701 0.10298 0.10907 0.11361 0.12157 0.12813 0.13346 0.13579 0.13779 0.14767 0.15220 0.15588 0.15989 0.16460 0.16991 0.17622 0.17825 0.18729 0.18879 0.19347 0.19804 0.20256 0.21741 0.22276 0.22402 0.22870 0.24200 0.24427 0.24836 0.25647 0.26518 0.27312 0.27900 0.28359 0.28976 0.29187 0.29993 0.31191 0.31458 0.32026 0.32233 0.32804 0.33742 0.33913 0.35069 0.35345 0.36409 0.36637 0.37124 0.37876 0.38478 0.38707 0.39283 0.40392 0.40679 0.41400 0.41563 0.42786 0.43410 0.43843 0.46336 0.46633 0.47320 0.49093 0.50020 0.50384 0.51678 0.53048 0.53714 0.54129 0.54729 0.57532 0.59433 0.60692 0.61382 0.62331 0.64081 0.65558 0.66988 0.68313 0.69285 0.72122 0.72411 0.74961 0.77617 0.78880 0.79104 0.81546 0.82229 0.82937 0.84739 0.85693 0.86526 0.89397 0.90478 0.92354 0.92943 0.93639 0.94606 0.95809 0.97041 0.98473 1.00142 1.00767 1.02187 1.04534 1.05715 1.06504 1.06848 1.07182 1.09739 1.10649 1.12056 1.13183 1.14010 1.15933 1.17961 1.19209 1.21322 1.23510 1.23719 1.25797 1.27522 1.30455 1.33161 1.38158 1.43874 1.47467 1.57261 1.66997 1.71175 1.79474 5.87395 5.90946 5.91010 8.84459 22.28224 22.40167 22.46785 22.49323 22.54219 22.55369 22.60202 22.60884 22.62289 22.64755 22.65458 22.68095 22.68537 22.71942 22.77580 41.45855 41.53787 41.54713 41.55390 217.74997 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 32 33 34 35 36 37 38 39 Cl O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.029158 -0.252839 -0.229299 -0.419241 -0.238178 -0.023671 -0.556756 -0.515716 -0.737510 0.111825 0.314728 0.170008 -0.297124 -0.389488 0.498155 0.019069 -0.375012 -0.354061 -0.685530 -0.685753 0.250180 0.229805 0.242922 0.236315 0.300941 0.254509 0.196838 0.210967 0.272375 0.280406 0.203387 0.248084 0.219119 0.243095 0.235626 0.207296 0.238532 0.231355 0.373797 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 Cl O O O O C C C C C C C C C C C C C C C -0.029158 -0.252839 -0.229299 -0.045444 -0.238178 0.226509 -0.084029 0.021540 -0.075195 0.111825 0.314728 0.170008 -0.024749 -0.109082 0.498155 0.222456 -0.375012 -0.105977 0.012309 -0.008570 0.00000 1.75680532e+00 -2.66955649e-01 4.36341849e-01 2.93483106e+02 6.30809079e+00 1.77615516e+02 1.07109607e+01 2.68141708e+00 1.23076157e+02 -9.0805 -0.0017 -0.0015 -0.0010 3.6535 4.6416 16.5518 25.2351 40.3693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0357 24.9775 40.3574 43.0395 52.2225 59.7160 83.7403 102.8514 114.2633 118.9016 161.3201 174.8639 175.6664 179.0159 190.2416 217.4249 230.1274 275.9715 301.3198 305.4320 313.2264 343.3313 359.4345 385.8950 409.2725 435.4189 442.3701 461.9229 474.3562 505.7264 510.3991 543.2518 597.2430 607.9559 627.5043 646.9922 684.2492 729.8714 736.9008 814.6217 821.6314 833.1589 861.2520 865.8647 884.8265 890.6774 918.4446 925.0225 927.8083 938.8111 954.1492 982.2709 1013.6665 1033.0962 1037.2209 1095.0817 1098.3644 1099.2912 1147.0748 1153.4796 1156.1361 1182.6622 1186.6251 1221.7567 1237.6449 1246.8696 1255.5549 1265.4073 1297.2319 1318.0775 1324.5107 1342.7886 1344.9564 1360.2748 1369.0810 1382.4574 1391.3903 1398.7442 1413.8031 1430.2876 1434.7984 1454.6202 1467.2633 1469.2871 1473.8751 1485.0729 1488.0104 1489.2639 1543.5374 1576.9091 1612.9238 1665.8574 2956.5420 2971.9128 2986.4689 2991.6425 2995.1631 2997.3952 3003.4863 3023.6985 3052.8414 3064.5549 3087.9805 3090.1279 3095.8249 3099.5789 3107.2077 3152.9044 3167.5093 3173.3111 3508.9727 5.9142 5.5434 5.9096 5.3862 4.0016 3.4199 4.5602 4.0935 4.5190 5.8068 3.8694 1.6593 2.0414 2.4087 4.0484 1.1781 1.1968 3.2455 4.8520 3.7406 3.4702 9.2491 2.8600 2.9193 4.3245 2.5007 3.3637 3.0039 3.8919 2.8065 2.4413 4.5157 4.1780 3.0341 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