Gaussian 09 GINC-KIMIK2071 CBGUSER 000272840 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.66059999999976 0 1 AuxInfo=1/0/N:25,22,20,21,16,18,19,13,15,11,24,23,14,7,9,10,12,8,17,1,6,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:39ClOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s9s10;s2s8;s7;s10;s12;s13s15;s3s4s9;s14;s14;s18;s19;s20s21;s2s5;s1s3;s23;s11;s13;s15;s16;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21994.inp" -scrdir="/scratch/" chk=000272840.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 000272840 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 14 12 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 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 R40 R41 1 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 23 24 24 25 25 25 24 12 23 17 24 17 23 8 10 8 9 13 12 11 17 11 14 26 15 16 27 18 19 16 28 29 20 30 21 31 22 32 22 33 34 25 35 36 37 38 39 1.7904 1.3873 1.4122 1.4003 1.4277 1.2039 1.1982 1.3844 1.3325 1.4269 1.4381 1.426 1.4425 1.3753 1.4856 1.4413 1.4831 1.0951 1.3755 1.3749 1.0954 1.4038 1.4035 1.4214 1.0894 1.0918 1.3968 1.0891 1.3975 1.0922 1.3993 1.0891 1.3984 1.0892 1.089 1.4843 1.1057 1.1064 1.103 1.1003 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 8 8 8 9 6 6 7 7 7 11 6 6 11 9 9 10 2 2 8 7 7 16 10 10 18 12 12 16 13 13 15 3 3 4 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 2 2 5 1 1 1 3 3 35 23 23 23 37 37 38 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 10 9 13 13 7 12 12 11 17 17 11 14 14 10 26 26 8 15 15 16 27 27 18 19 19 16 28 28 15 29 29 4 9 9 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 5 25 25 3 35 36 35 36 36 37 38 39 38 39 39 120.7412 118.0769 118.7192 116.3002 119.2167 124.4831 123.1934 118.8125 117.9929 120.2826 119.929 119.7881 122.1835 118.0661 119.7447 119.3077 121.3483 119.3374 120.3193 117.5541 121.8773 120.7238 118.8744 120.3969 120.0334 119.7959 120.1707 118.9632 120.6434 120.3919 121.2145 120.4666 118.3186 120.3528 108.5461 131.0874 119.7014 120.3105 119.9852 119.7202 119.8439 120.4357 120.1938 119.8298 119.9764 120.1717 119.7828 120.0455 120.0396 119.9495 120.0109 121.7713 106.8076 131.3237 108.1912 109.4982 108.878 103.5159 111.8273 114.6765 112.5053 111.3358 109.9202 108.5059 106.5459 107.8081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 24 24 17 17 17 10 10 8 8 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 17 17 7 7 11 11 6 6 14 14 6 6 11 11 2 2 8 8 7 7 27 27 10 10 19 19 10 10 18 18 12 12 28 28 14 14 30 30 14 14 31 31 18 18 32 32 19 19 33 33 2 2 2 5 5 5 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 12 12 23 23 17 17 24 24 24 8 8 10 10 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 8 15 5 25 4 9 1 35 36 7 12 11 14 6 12 6 12 11 17 11 17 16 27 16 27 2 15 2 15 10 26 10 26 3 4 3 4 9 26 9 26 18 19 18 19 16 28 16 28 15 29 15 29 20 30 20 30 21 31 21 31 13 29 13 29 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 37 38 39 37 38 39 -57.9135 127.7153 -20.805 162.4017 7.1684 -174.0362 86.7538 -157.121 -33.1467 -1.0106 179.4007 0.0618 -179.0673 1.4313 -178.9769 -178.4928 1.0991 -0.9346 179.2498 178.9849 -0.8306 -0.7626 178.425 179.32 -1.4923 5.0036 179.1261 -174.6066 -0.4842 0.0891 179.1492 179.9049 -1.035 -155.2422 23.3786 24.9413 -156.4378 0.3867 -178.6926 179.5015 0.4223 -130.9827 49.1014 49.8663 -130.0496 173.7888 -5.7664 -0.489 179.9558 -0.2338 179.9393 -179.409 0.764 -179.5093 1.1025 0.4062 -178.9819 179.3203 -0.8435 -0.5955 179.2407 0.8623 -179.3072 -179.5814 0.2492 0.0424 -179.8903 179.4325 -0.5001 0.3368 -179.6943 -179.4984 0.4705 -0.3006 179.7916 179.6319 -0.2759 0.1098 -179.9825 -179.859 0.0487 21.3643 143.4159 -97.1923 -155.005 -32.9535 86.4384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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= 16653 NPrTT= 85644 LenC2= 13938 LenP2D= 43500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.75D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00284 0.00603 0.01276 0.01528 0.01631 0.01664 0.01690 0.01696 0.01713 0.01786 0.01911 0.01921 0.01958 0.01989 0.02049 0.02051 0.02073 0.02094 0.02103 0.02107 0.02110 0.02116 0.02119 0.02138 0.02161 0.02240 0.02273 0.02868 0.04013 0.04969 0.06029 0.07411 0.07725 0.09733 0.10492 0.14962 0.15483 0.15993 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16008 0.16041 0.16097 0.16349 0.16721 0.21364 0.21994 0.22008 0.22111 0.23156 0.23409 0.23556 0.23899 0.24376 0.24906 0.24940 0.24985 0.25001 0.25091 0.25218 0.25437 0.26042 0.26585 0.27065 0.30321 0.32957 0.33070 0.33142 0.33340 0.33559 0.33653 0.33860 0.34155 0.34251 0.34571 0.34593 0.34665 0.34834 0.34898 0.34908 0.34919 0.34942 0.34967 0.37777 0.38678 0.39323 0.40178 0.40774 0.41521 0.41714 0.42101 0.43198 0.45216 0.45676 0.45776 0.45866 0.46896 0.47355 0.48228 0.48903 0.49168 0.49835 0.55317 0.56994 0.94317 1.06311 RFO step: Lambda=-7.36617252D-08. 1 2 3 0.00220017 0.00000216 0.00000000 0.00000151 0.00000002 0.00000002 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 R40 R41 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 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 3.57079 2.67437 2.70324 2.70829 2.71693 2.35972 2.34470 2.60188 2.55957 2.74810 2.74113 2.70509 2.72266 2.64843 2.81643 2.71047 2.81310 2.06075 2.62911 2.64276 2.06177 2.68621 2.68657 2.69483 2.06706 2.06907 2.66669 2.07074 2.66295 2.06807 2.67232 2.07015 2.67516 2.07045 2.07046 2.84985 2.06986 2.07625 2.08268 2.07801 2.08889 2.09101 2.03336 2.07993 2.01618 2.07870 2.18831 2.16318 2.05200 2.06788 2.08391 2.12073 2.07854 2.11359 2.05148 2.11791 2.10922 2.07556 2.09819 2.08704 2.07308 2.11922 2.09786 2.08187 2.10341 2.12382 2.08499 2.07437 2.08421 2.08303 2.11593 2.11841 2.08719 2.07759 2.11158 1.93688 2.23465 2.10367 2.10061 2.07848 2.10377 2.06619 2.11306 2.09796 2.08987 2.09535 2.09878 2.09073 2.09364 2.08780 2.09693 2.09846 2.15154 1.89905 2.23237 1.93121 1.85444 1.84373 1.86770 1.95503 2.00942 1.93225 1.92189 1.89622 1.92803 1.87419 1.91030 -1.06990 2.16439 -0.29079 2.87242 0.11367 -3.04017 1.59137 -2.67867 -0.46092 -0.02426 3.13517 0.00186 -3.11857 0.02945 -3.13014 -3.11222 0.01137 -0.01285 3.12626 3.12883 -0.01525 -0.00203 3.12967 3.13948 -0.01201 0.06440 3.11077 -3.06035 -0.01398 -0.00717 3.11192 3.13684 -0.02725 -3.01179 0.11646 0.12732 -3.02760 0.01368 -3.10512 3.13330 0.01450 -2.72936 0.41497 0.43345 -2.70541 3.05400 -0.08406 0.00688 -3.13118 -0.00535 3.13750 -3.13692 0.00593 -3.14091 0.03247 -0.00204 -3.11184 3.13541 0.01333 -0.00353 -3.12561 0.00300 -3.13984 3.14099 -0.00185 0.00585 -3.12991 3.11605 -0.01970 0.00531 -3.12771 3.12686 -0.00616 -0.00407 3.13660 3.13166 -0.01085 -0.00148 3.14103 3.13152 -0.00916 0.73848 2.87568 -1.31556 -2.38021 -0.24301 1.84893 0.00002 0.00001 -0.00002 0.00005 -0.00006 -0.00009 0.00006 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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0.00023 -0.00004 0.00000 -0.00014 -0.00009 0.00005 0.00000 0.00002 -0.00002 0.00188 0.00164 0.00181 0.00191 0.00167 0.00184 3.57104 2.67437 2.70308 2.70837 2.71662 2.35958 2.34471 2.60183 2.55952 2.74815 2.74113 2.70511 2.72269 2.64839 2.81665 2.71054 2.81315 2.06071 2.62909 2.64275 2.06177 2.68623 2.68655 2.69486 2.06708 2.06907 2.66674 2.07073 2.66294 2.06807 2.67231 2.07017 2.67520 2.07046 2.07047 2.84993 2.06986 2.07629 2.08272 2.07801 2.08886 2.09096 2.03339 2.07993 2.01617 2.07873 2.18829 2.16317 2.05204 2.06785 2.08393 2.12066 2.07860 2.11362 2.05145 2.11792 2.10918 2.07553 2.09825 2.08700 2.07315 2.11921 2.09785 2.08190 2.10339 2.12393 2.08494 2.07430 2.08425 2.08305 2.11588 2.11840 2.08726 2.07752 2.11159 1.93681 2.23470 2.10369 2.10079 2.07828 2.10384 2.06613 2.11305 2.09799 2.08979 2.09540 2.09878 2.09071 2.09367 2.08775 2.09697 2.09847 2.15163 1.89903 2.23229 1.93127 1.85433 1.84368 1.86797 1.95519 2.00908 1.93215 1.92180 1.89649 1.92794 1.87415 1.91034 -1.07113 2.16308 -0.28906 2.87418 0.11349 -3.04020 1.59232 -2.67768 -0.46005 -0.02404 3.13488 0.00150 -3.11887 0.02951 -3.12956 -3.11225 0.01187 -0.01306 3.12611 3.12871 -0.01530 -0.00227 3.12949 3.13914 -0.01229 0.06435 3.11081 -3.06089 -0.01442 -0.00708 3.11186 3.13687 -0.02737 -3.01006 0.11836 0.12912 -3.02565 0.01389 -3.10476 3.13345 0.01480 -2.73077 0.41344 0.43210 -2.70688 3.05422 -0.08382 0.00702 -3.13101 -0.00542 3.13747 -3.13706 0.00583 -3.14089 0.03239 -0.00190 -3.11180 3.13539 0.01315 -0.00367 -3.12590 0.00313 -3.13976 3.14109 -0.00179 0.00580 -3.12986 3.11610 -0.01956 0.00535 -3.12764 3.12706 -0.00593 -0.00412 3.13660 3.13152 -0.01094 -0.00144 3.14103 3.13154 -0.00918 0.74036 2.87732 -1.31375 -2.37830 -0.24134 1.85078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.009729 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.655083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 23 24 24 25 25 25 24 12 23 17 24 17 23 8 10 8 9 13 12 11 17 11 14 26 15 16 27 18 19 16 28 29 20 30 21 31 22 32 22 33 34 25 35 36 37 38 39 1.8896 1.4152 1.4305 1.4332 1.4377 1.2487 1.2408 1.3769 1.3545 1.4542 1.4505 1.4315 1.4408 1.4015 1.4904 1.4343 1.4886 1.0905 1.3913 1.3985 1.091 1.4215 1.4217 1.426 1.0938 1.0949 1.4112 1.0958 1.4092 1.0944 1.4141 1.0955 1.4156 1.0956 1.0956 1.5081 1.0953 1.0987 1.1021 1.0996 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 17 8 8 8 9 6 6 7 7 7 11 6 6 11 9 9 10 2 2 8 7 7 16 10 10 18 12 12 16 13 13 15 3 3 4 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 2 2 5 1 1 1 3 3 35 23 23 23 37 37 38 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 24 10 9 13 13 7 12 12 11 17 17 11 14 14 10 26 26 8 15 15 16 27 27 18 19 19 16 28 28 15 29 29 4 9 9 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 5 25 25 3 35 36 35 36 36 37 38 39 38 39 39 119.8063 116.5028 119.1711 115.5184 119.1009 125.3807 123.9408 117.571 118.4806 119.3992 121.5089 119.0917 121.0998 117.5413 121.3476 120.8495 118.9207 120.2172 119.5786 118.7789 121.4225 120.1987 119.2822 120.5166 121.6861 119.4609 118.8528 119.4166 119.349 121.2341 121.3759 119.5871 119.0369 120.9847 110.9752 128.0358 120.5314 120.3561 119.0879 120.5371 118.3837 121.0695 120.2041 119.7405 120.0546 120.2514 119.7902 119.9566 119.6221 120.1453 120.2326 123.2741 108.8073 127.9052 110.6504 106.2516 105.6381 107.0113 112.015 115.1312 110.7097 110.1161 108.6454 110.4681 107.3831 109.4519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 12 12 24 24 17 17 17 10 10 8 8 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 17 17 7 7 11 11 6 6 14 14 6 6 11 11 2 2 8 8 7 7 27 27 10 10 19 19 10 10 18 18 12 12 28 28 14 14 30 30 14 14 31 31 18 18 32 32 19 19 33 33 2 2 2 5 5 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 12 12 23 23 17 17 24 24 24 8 8 10 10 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 8 15 5 25 4 9 1 35 36 7 12 11 14 6 12 6 12 11 17 11 17 16 27 16 27 2 15 2 15 10 26 10 26 3 4 3 4 9 26 9 26 18 19 18 19 16 28 16 28 15 29 15 29 20 30 20 30 21 31 21 31 13 29 13 29 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 37 38 39 37 38 -61.3008 124.0102 -16.661 164.5774 6.513 -174.189 91.1789 -153.4766 -26.409 -1.3901 179.6323 0.1064 -178.6811 1.6872 -179.3439 -178.3172 0.6517 -0.7361 179.1218 179.2686 -0.8735 -0.1161 179.317 179.879 -0.6879 3.6896 178.2342 -175.3454 -0.8008 -0.4109 178.3001 179.7278 -1.5613 -172.5631 6.6728 7.2952 -173.4689 0.7839 -177.9104 179.5251 0.8307 -156.3807 23.7758 24.8349 -155.0086 174.9812 -4.8163 0.3941 -179.4034 -0.3064 179.7656 -179.7324 0.3395 -179.9611 1.8604 -0.1167 -178.2952 179.6456 0.7637 -0.2024 -179.0843 0.1721 -179.8995 179.9657 -0.1059 0.3351 -179.3304 178.5365 -1.129 0.3041 -179.2044 179.1557 -0.3528 -0.2334 179.714 179.431 -0.6215 -0.0848 179.9678 179.4228 -0.5246 42.3117 164.7641 -75.3761 -136.376 -13.9237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.66059999999976 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0.21029 0.50194 0.21079 0.50429 0.23296 0.50562 0.25444 0.49968 0.23418 -0.8489 0.3263 0.4472 1.0135 -133.9274 -135.3125 -156.8563 -3.2419 6.8365 7.0421 8.1047 6.7196 -14.8242 -3.2419 6.8365 7.0421 -129.0666 -124.7499 36.1937 -48.9239 -24.7942 76.2022 -37.7795 -4.1991 9.3595 29.5069 -6525.4680 -6038.8880 -760.9094 -531.7638 705.1025 -677.2773 252.8436 655.4819 210.0407 -1893.1658 -1297.3350 -1231.6956 209.4351 300.3820 -208.2770 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 0 341.66059999999976 AuxInfo=1/0/N:25,22,20,21,16,18,19,13,15,11,24,23,14,7,9,10,12,8,17,1,6,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:39ClOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s9s10;s2s8;s7;s10;s12;s13s15;s3s4s9;s14;s14;s18;s19;s20s21;s2s5;s1s3;s23;s11;s13;s15;s16;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.421022 0.000000 2.748411 7.316211 0.000000 3.674448 6.790627 2.335774 0.000000 9.866031 2.352314 7.366802 7.258751 0.000000 7.200409 2.777757 5.001405 5.229823 3.049579 0.000000 5.878096 3.782810 3.772007 3.031205 4.419633 2.499279 0.000000 7.022449 2.468122 4.852348 4.467378 3.205529 1.376854 1.454233 0.000000 4.674429 4.924244 2.409238 2.464538 5.234946 2.852981 1.450541 2.456897 0.000000 6.302433 4.131554 4.122628 4.918755 4.098845 1.354465 2.849244 2.355479 2.466381 0.000000 4.955087 5.045451 2.692159 3.675757 5.089332 2.428748 2.462546 2.766562 1.401490 1.434320 0.000000 8.275157 1.415218 6.181169 5.438110 2.840034 2.409952 2.487742 1.440769 3.779470 3.655377 4.207157 0.000000 6.284916 4.249964 4.464408 2.920072 5.117125 3.774513 1.431474 2.487724 2.560801 4.276506 3.808947 2.837554 0.000000 7.018818 4.974913 5.011139 6.217587 4.643606 2.432119 4.337623 3.704815 3.833134 1.488627 2.548496 4.838918 5.763666 0.000000 8.544927 2.415427 6.601877 5.366275 3.836600 3.695222 2.861065 2.470122 4.308239 4.823173 5.085399 1.391267 2.462931 6.118775 0.000000 7.635207 3.720356 5.853514 4.257162 4.873580 4.217620 2.453324 2.842855 3.816794 5.060614 4.911858 2.432721 1.398487 6.497364 1.426041 0.000000 3.520279 6.298169 1.433164 1.248709 6.595587 4.342339 2.566138 3.850718 1.490392 3.822147 2.493310 5.050365 3.060108 5.040822 5.299971 4.457024 0.000000 6.577180 6.314585 4.954196 6.559494 6.058368 3.708913 5.240934 4.871883 4.414862 2.541575 3.027105 6.102833 6.659441 1.421483 7.322780 7.551011 5.334330 0.000000 8.429211 4.806198 6.318675 7.393664 4.124832 2.858855 5.171328 4.217950 4.950757 2.513745 3.793396 5.041735 6.540400 1.421671 6.409952 7.047186 6.258680 2.447889 0.000000 7.665491 7.286541 6.208478 7.937575 6.864421 4.867380 6.612975 6.127859 5.817416 3.832693 4.422801 7.264374 8.038495 2.459682 8.546971 8.877407 6.704423 1.411154 2.824564 0.000000 9.300320 6.027644 7.339631 8.636588 5.236652 4.254774 6.556066 5.621019 6.231198 3.812499 4.975910 6.398761 7.938346 2.458195 7.778782 8.451869 7.457679 2.823795 1.409170 2.445967 0.000000 8.969056 7.169811 7.298463 8.881195 6.522417 5.091684 7.181323 6.446516 6.601577 4.333152 5.235728 7.396573 8.605350 2.844713 8.752092 9.280491 7.655365 2.449278 2.449447 1.414129 1.415635 0.000000 10.021033 1.430492 7.706469 7.495404 1.240763 2.947036 4.495028 3.109367 5.429457 4.182789 5.289518 2.462060 5.162872 4.719170 3.541039 4.776661 6.857458 6.127027 4.196429 6.925873 5.295852 6.579448 0.000000 1.889579 8.658078 1.437735 2.729427 8.747608 6.422545 4.992884 6.190663 3.736004 5.547877 4.118270 7.462204 5.425789 6.370798 7.735429 6.819461 2.441313 6.153053 7.698834 7.316793 8.653188 8.491540 9.102941 0.000000 11.096055 2.389890 8.888774 8.810959 2.472432 3.922392 5.792007 4.349769 6.646153 5.053198 6.327179 3.713605 6.507252 5.243134 4.754081 6.072416 8.115245 6.570419 4.432281 7.133325 5.233227 6.561669 1.508078 10.307051 0.000000 4.394425 6.101160 2.266692 3.922007 6.000639 3.408033 3.448766 3.856422 2.152107 2.195646 1.090502 5.296748 4.703724 2.777175 6.157144 5.897610 2.676373 2.741281 4.125412 4.061519 5.095623 5.075958 6.261538 3.594684 7.233831 0.000000 5.719836 5.340519 4.155699 2.180500 6.121982 4.671482 2.183409 3.475629 2.814516 4.953446 4.199632 3.928554 1.091041 6.431668 3.452150 2.166959 2.737823 7.174542 7.336997 8.578364 8.712444 9.268727 6.235479 4.870175 7.591289 4.921365 0.000000 9.594567 2.626046 7.690407 6.375047 4.145667 4.559455 3.954897 3.455363 5.401619 5.775289 6.143492 2.150324 3.455380 6.989100 1.093842 2.201766 6.375566 8.240471 7.131048 9.409036 8.454475 9.509478 3.729142 8.804909 4.764371 7.222795 4.358655 0.000000 8.137346 4.590832 6.543865 4.672028 5.763411 5.312024 3.444432 3.937701 4.714303 6.137778 5.902396 3.417480 2.160239 7.584249 2.179014 1.094902 5.119501 8.613300 8.139170 9.952246 9.543681 10.373906 5.668437 7.356538 6.928695 6.843969 2.493144 2.524769 0.000000 5.557575 6.756764 4.200332 5.941356 6.693231 4.057087 5.090600 5.011814 4.055008 2.776059 2.743069 6.344472 6.450739 2.189920 7.445425 7.479268 4.733199 1.095789 3.446866 2.166934 3.919260 3.435263 6.756777 5.291091 7.325304 2.182009 6.821021 8.426645 8.495939 0.000000 8.931365 3.964585 6.667892 7.442792 3.094771 2.522412 4.924325 3.780257 4.996723 2.694794 4.062967 4.358351 6.193478 2.167490 5.730034 6.514257 6.398348 3.432183 1.094374 3.918731 2.185214 3.447766 3.180012 8.089225 3.446890 4.618502 7.083189 6.356059 7.587379 4.343337 0.000000 7.632011 8.304940 6.503515 8.396546 7.943035 5.828923 7.387764 7.033660 6.459961 4.712960 5.083764 8.223594 8.794149 3.449318 9.470275 9.713465 7.173687 2.173745 3.920003 1.095478 3.440337 2.179802 8.000743 7.456375 8.201261 4.536456 9.246618 10.362150 10.770355 2.487386 5.014165 0.000000 10.370114 6.266049 8.336186 9.543861 5.299238 4.907068 7.298868 6.239366 7.113043 4.685238 5.922959 6.831587 8.632997 3.448486 8.213903 9.016805 8.390928 3.919385 2.172628 3.439582 1.095636 2.180235 5.352674 9.668181 5.057111 6.114636 9.468123 8.783910 10.094962 5.014887 2.518335 4.347230 0.000000 9.836877 8.123915 8.271685 9.933631 7.412103 6.160504 8.276759 7.523078 7.682548 5.428771 6.307454 8.431166 9.700315 3.940352 9.798169 10.361485 8.700652 3.442060 3.442387 2.180910 2.183202 1.095641 7.463693 9.410225 7.305929 6.085292 10.362469 10.524754 11.455711 4.337656 4.355947 2.513018 2.514418 0.000000 2.434887 9.325532 2.046522 3.716567 9.186771 6.951499 5.767321 6.867212 4.439374 5.955281 4.575217 8.187094 6.308270 6.587115 8.551070 7.699215 3.300755 6.231080 7.880215 7.261980 8.713669 8.446128 9.633385 1.095323 10.816533 3.863091 5.806674 9.628283 8.272173 5.380313 8.346036 7.308329 9.723227 9.295371 0.000000 2.428357 8.828098 2.111515 2.335463 8.969737 6.835765 5.063182 6.391736 4.016992 6.129836 4.704501 7.542319 5.207561 7.110399 7.621836 6.557961 2.556965 7.047178 8.395661 8.266861 9.438670 9.387619 9.348203 1.098705 10.633553 4.378190 4.475550 8.651925 6.950116 6.237814 8.672808 8.473154 10.421563 10.339385 1.851774 0.000000 11.666173 2.529154 9.560884 9.270506 3.249371 4.628916 6.243071 4.838568 7.238039 5.845209 7.057344 3.942840 6.778014 6.145257 4.754842 6.149929 8.679554 7.450002 5.425127 8.046430 6.221969 7.511630 2.159737 10.954176 1.102108 8.014095 7.868269 4.542279 6.896830 8.146426 4.483816 9.093046 6.043654 8.242652 11.538793 11.222728 0.000000 11.823960 3.332922 9.505838 9.546886 2.660269 4.627537 6.564955 5.145061 7.347469 5.645035 6.945681 4.577162 7.309120 5.664728 5.592291 6.893123 8.809453 6.975295 4.650814 7.394865 5.261581 6.652298 2.150389 10.933014 1.099634 7.791035 8.380181 5.570805 7.735246 7.821879 3.630689 8.472444 4.883327 7.298103 11.363783 11.277301 1.808705 0.000000 10.716820 2.758479 8.639526 8.754965 3.082629 3.654712 5.790664 4.342689 6.481123 4.638161 5.993060 3.978512 6.665201 4.628625 5.162650 6.397646 7.969198 5.859036 3.796502 6.336160 4.501772 5.759514 2.135913 10.063318 1.105395 6.829597 7.728644 5.319514 7.324672 6.640264 2.967225 7.374276 4.374532 6.482622 10.554917 10.485653 1.778897 1.800187 0.000000 0.2348832 0.1428367 0.0922966 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= 272 272 272 273 273 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 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= 16653 NPrTT= 85644 LenC2= 13879 LenP2D= 43209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.82D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1546.27069751179 -1546.19224836116 0.078449150632 -1546.51181411462 -0.319565753457 -1546.54634594622 -0.034531831597 -1546.65867702835 -0.112331082138 -1546.66502966664 -0.006352638286 -1546.66566328253 -0.000633615894 -1546.66588815596 -0.000224873421 -1546.66591210055 -0.000023944598 -1546.66611144820 -0.000199347644 -1546.66612083295 -0.000009384750 -1546.66611458857 0.000006244377 -1546.66612195806 -0.000007369488 -1546.66612222937 -0.000000271309 -1546.66612223343 -0.000000004058 -1546.66612223367 -0.000000000246 -1546.66612223374 -0.000000000071 -1546.66612223374 0.000000000004 -1546.66612223 18 1.541474589645e+03 -8.006216519266e+03 2.729642507228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. -3.33997238e-01 1.28360288e-01 1.75953986e-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 7 6 6 6 6 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 0.002858347 0.021290805 -0.027015657 -0.004111362 -0.004399238 -0.015027183 -0.014316648 0.006659650 0.014667722 0.055157103 -0.031153615 -0.032851784 0.014738994 0.022903561 0.063502909 -0.001338565 -0.018356285 0.000108661 0.006196240 0.000189412 -0.002329426 -0.010634269 -0.005480218 0.002431574 0.016608843 -0.010195699 -0.004984726 0.004765505 0.012956870 -0.000708918 -0.018670737 0.009860602 0.001547918 -0.001535844 0.009544447 0.000788345 0.013413149 0.016618421 -0.000398814 0.009908156 -0.007192062 -0.002514677 0.012076760 -0.004451242 -0.002107976 0.000293391 -0.017192166 -0.000264329 -0.046553584 0.021167889 0.025906696 0.004623137 0.004178850 -0.002393342 -0.001290878 -0.008377018 0.005082516 -0.001886930 0.008630305 -0.006694968 -0.005794263 -0.003666261 0.007814878 -0.008728504 0.006943039 0.001035986 -0.013452470 -0.020831044 -0.049052090 0.006120104 -0.007867173 0.027447486 -0.021657421 -0.005218700 -0.001778633 0.000795299 -0.003039858 0.000138064 -0.002171755 -0.001660668 -0.000107281 -0.002639674 -0.002199866 -0.000124184 0.002508464 -0.000353812 -0.000358875 0.003214163 0.000502273 -0.003386219 0.001517865 -0.001924216 0.000432200 -0.001001344 0.003359997 -0.002787326 -0.002727582 -0.000753623 0.003370472 -0.003713409 0.002745935 0.000653529 0.005942589 -0.001301321 -0.005577183 -0.002985759 0.003348191 0.000223453 0.003700313 0.001430794 0.001529300 -0.000442521 0.001550016 0.002618098 0.001215097 0.001733031 0.001163786 0.063502909 0.014001673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1546.68677181027 -1546.68677740063 -0.000005590357 -1546.68677963084 -0.000002230215 -1546.68694893308 -0.000169302240 -1546.68695529058 -0.000006357497 -1546.68694809924 0.000007191343 -1546.68695670430 -0.000008605065 -1546.68695696477 -0.000000260463 -1546.68695696586 -0.000000001090 -1546.68695696622 -0.000000000366 -1546.68695696621 0.000000000007 -1546.68695696624 -0.000000000023 -1546.68695697 12 1.540256071279e+03 -7.952908753684e+03 2.703682303208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699513 -18.838345 -18.815481 -18.794703 -18.769533 -14.018420 -10.062453 -10.041031 -10.021289 -9.982757 -9.968171 -9.965594 -9.962437 -9.949809 -9.939403 -9.928345 -9.927771 -9.927207 -9.919050 -9.918459 -9.917166 -9.916430 -9.914722 -9.912322 -9.911706 -9.178250 -7.004129 -6.990637 -6.989859 -1.041704 -1.017844 -0.968637 -0.949173 -0.890466 -0.798299 -0.785150 -0.780011 -0.763655 -0.722318 -0.711548 -0.684833 -0.683802 -0.673632 -0.663962 -0.615801 -0.603366 -0.586134 -0.564838 -0.553024 -0.538354 -0.523857 -0.502271 -0.486400 -0.470550 -0.466494 -0.451536 -0.445792 -0.442150 -0.435389 -0.425039 -0.420533 -0.414366 -0.413126 -0.406735 -0.402975 -0.398021 -0.391961 -0.382352 -0.380849 -0.376602 -0.368834 -0.356217 -0.349360 -0.345603 -0.338037 -0.332816 -0.331356 -0.317457 -0.314997 -0.308176 -0.295227 -0.292911 -0.273799 -0.271232 -0.263201 -0.262634 -0.260452 -0.239819 -0.236077 -0.228552 -0.223339 -0.213617 -0.132347 -0.083066 -0.069066 -0.052320 -0.045798 -0.037756 -0.034750 -0.002806 0.032350 0.036427 0.059485 0.080902 0.087659 0.091958 0.100162 0.104250 0.118237 0.120058 0.121495 0.125389 0.127983 0.131122 0.133759 0.143750 0.145566 0.159991 0.164043 0.174629 0.177596 0.181695 0.182456 0.186580 0.196213 0.203078 0.204764 0.208860 0.211601 0.219326 0.223155 0.236500 0.238723 0.244315 0.247656 0.253014 0.259030 0.262574 0.267630 0.270052 0.280492 0.282434 0.286529 0.288219 0.297464 0.302020 0.309602 0.317339 0.320261 0.327266 0.333625 0.338516 0.343032 0.345527 0.349554 0.354865 0.359186 0.361945 0.369886 0.370756 0.379659 0.386450 0.388498 0.392747 0.395604 0.398299 0.401746 0.406972 0.417499 0.425023 0.433752 0.437590 0.442723 0.447889 0.451269 0.459375 0.472250 0.481387 0.489012 0.499658 0.504282 0.511861 0.531504 0.543023 0.554998 0.559672 0.574178 0.586534 0.589284 0.591779 0.603082 0.610218 0.614862 0.625389 0.632170 0.640744 0.650512 0.656880 0.663608 0.677135 0.683266 0.694682 0.710976 0.716419 0.723705 0.728204 0.754532 0.774038 0.786191 0.801684 0.809310 0.831385 0.839223 0.844433 0.865092 0.876965 0.885122 0.891086 0.908910 0.920499 0.937570 0.942643 0.953411 0.958977 0.973668 0.985538 0.990081 1.004355 1.021164 1.045754 1.049591 1.055543 1.070758 1.086453 1.090636 1.116147 1.123273 1.131278 1.137641 1.156934 1.175934 1.190218 1.205705 1.221064 1.247490 1.279751 1.294078 1.329693 1.349464 1.400126 1.429113 1.481840 1.498958 1.640795 1.691157 1.728235 1.755120 5.882357 5.893406 5.909019 8.634443 22.243157 22.372640 22.401094 22.446922 22.472990 22.507535 22.548671 22.551373 22.559239 22.601281 22.612693 22.625289 22.674011 22.679015 22.683375 22.712083 22.746043 22.767779 22.779904 31.556416 41.471329 41.527578 41.530890 41.540361 217.505538 137.017080 29.115346 29.114952 29.116505 29.116529 22.044606 15.955638 15.958420 15.959191 15.954880 15.953464 15.952372 15.953018 15.953122 15.951812 15.955216 15.953564 15.953917 15.953643 15.954416 15.955868 15.955793 15.955595 15.954766 15.954058 21.398157 20.479328 20.497109 20.498067 2.484319 2.498963 2.807078 2.793298 1.839091 1.574619 1.682216 2.018664 2.192801 1.633935 1.681055 1.644882 1.667347 1.701576 2.038434 1.741867 1.650475 1.682128 1.672716 1.477357 1.617076 1.698370 1.496638 1.389048 1.507916 1.331884 1.536319 1.631272 1.568496 1.660994 1.453051 1.704600 1.734626 1.518263 1.374327 1.448914 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1.844070 2.090015 2.095338 2.193226 2.471542 2.320770 2.474951 1.729899 2.740890 2.148911 2.506456 2.436310 2.311193 2.647407 2.445884 3.259398 2.561823 2.942988 2.904704 2.877214 2.471281 2.050430 2.268563 2.501914 2.684926 2.450715 2.566201 2.672150 2.833331 2.555035 2.419492 2.639016 2.542288 2.415484 2.713324 2.624462 2.589235 2.890945 2.723311 2.876810 2.914997 2.707168 2.781808 2.809451 2.786451 2.912197 2.807898 2.853152 2.930194 2.923351 2.858658 2.892058 2.751680 2.818763 2.822548 2.738483 2.835520 2.808179 2.793047 2.819356 2.851728 2.791649 2.702027 2.998501 2.734003 2.766715 2.918661 3.191804 2.984611 2.888592 2.978937 2.807262 2.848482 2.968939 3.048756 2.959071 4.085321 5.029753 5.144420 5.323331 5.358609 16.522744 16.520895 16.564300 34.751706 57.411674 57.405283 57.408010 57.390999 57.407642 57.411365 57.406093 57.405215 57.401637 57.392662 57.397411 57.404586 57.402177 57.400089 57.402676 57.395614 57.393406 57.380344 57.379701 80.068577 105.850089 105.840301 105.841554 105.845176 561.692589 1.540256071279D+03 PT9792.100S 2018-03-14T03:34:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O O O N C C C C 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 0.021366 -0.287558 -0.238299 -0.196792 -0.170196 0.009844 0.343450 -0.239980 0.196859 0.008928 -0.400513 0.335287 -0.394058 0.340223 -0.406066 -0.222298 0.179026 -0.402281 -0.399302 -0.236763 -0.227769 -0.237129 0.265357 -0.500785 -0.776928 0.290979 0.284524 0.262243 0.237054 0.249710 0.271581 0.233210 0.234370 0.234804 0.281792 0.287269 0.262758 0.239941 0.266142 0.00000 -14.01842 -10.06245 -10.04103 -10.02129 -9.98276 -9.96817 -9.96559 -9.96244 -9.94981 -9.93940 -9.92834 -9.92777 -9.92721 -9.91905 -9.91846 -9.91717 -9.91643 -9.91472 -9.91232 -9.91171 -9.17825 -7.00413 -6.99064 -6.98986 -1.04170 -1.01784 -0.96864 -0.94917 -0.89047 -0.79830 -0.78515 -0.78001 -0.76365 -0.72232 -0.71155 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22402 0.97414 1.01227 1.08638 0.92063 1.80258 1.80000 1.78458 0.22785 0.22792 0.22910 0.91541 0.88411 0.68807 0.99126 0.92062 0.60361 1.13235 0.85932 0.94642 0.90240 1.02886 1.24781 1.15852 0.21570 0.44613 0.34870 1.13241 0.85926 0.95214 0.89128 1.15057 1.02208 1.24476 0.33247 0.19862 0.46476 1.13254 0.85913 0.97658 0.86766 1.10795 1.25065 1.01630 0.24437 0.40949 0.36793 1.13254 0.85912 0.97902 0.85705 1.28022 1.01410 1.08025 0.39140 0.35404 0.25174 1.15972 0.83025 0.88349 0.77256 1.12469 0.97534 0.82917 0.22854 -0.04930 0.27097 1.17434 0.81373 0.75191 0.47782 0.91597 0.90978 0.77972 -0.19516 -0.17122 0.20299 1.17432 0.81373 0.75988 0.41973 0.88703 0.90664 0.80138 0.22819 0.01825 0.21891 1.17432 0.81379 0.74909 0.48048 0.89345 0.92294 0.79457 -0.07966 -0.15658 0.23210 1.17438 0.81379 0.76717 0.41721 0.93241 0.87709 0.76429 -0.01810 -0.00997 0.22270 1.17435 0.81380 0.75164 0.60735 0.91507 0.97055 0.73126 0.01043 0.20242 0.21158 1.17441 0.81383 0.77029 0.33057 0.78059 0.92764 0.82835 -0.11842 -0.03312 0.18851 1.17435 0.81399 0.75065 0.59138 0.95243 0.91609 0.75597 0.17614 0.03191 0.22613 1.17435 0.81382 0.75424 0.45768 0.89251 0.90675 0.80535 -0.08036 -0.18732 0.12950 1.17436 0.81403 0.75235 0.58130 0.90989 0.94718 0.76778 0.05305 0.16269 0.23161 1.17441 0.81409 0.75539 0.54154 0.92188 0.93513 0.74580 0.06713 0.02370 0.23945 1.17464 0.81367 0.80157 0.29119 0.91491 0.78711 0.73244 0.08550 0.04184 0.15260 1.17438 0.81400 0.75144 0.56276 0.91816 0.90235 0.79187 0.14585 0.08529 0.23091 1.17439 0.81394 0.75470 0.56515 0.88886 0.94158 0.77621 0.05838 0.18662 0.20278 1.17441 0.81411 0.75406 0.53136 0.89391 0.92654 0.78516 -0.00669 0.16643 0.20532 1.17441 0.81412 0.75454 0.53204 0.91471 0.90430 0.78648 0.12934 -0.00369 0.22596 1.17443 0.81414 0.75726 0.53426 0.91261 0.90900 0.77524 0.12573 0.04093 0.19202 1.17474 0.81396 0.81623 0.23974 0.88030 0.72143 0.80037 0.08648 0.13134 0.07502 1.17453 0.81410 0.75340 0.75053 0.83933 0.90850 0.78172 0.14165 0.17201 0.12456 1.17416 0.81433 0.72756 0.71418 0.85860 0.93942 0.95025 0.14279 0.21702 0.21596 0.51038 0.20850 0.50828 0.19464 0.51072 0.23087 0.51459 0.24896 0.51725 0.25067 0.51172 0.21978 0.51574 0.25457 0.51574 0.25433 0.51554 0.25236 0.51066 0.20638 0.50362 0.20180 0.50357 0.24319 0.50553 0.25112 0.50037 0.23608 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 N C C C C 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 -0.036380 -0.286199 -0.248371 -0.232598 -0.199487 -0.025415 0.340107 -0.228058 0.175498 0.059035 -0.388440 0.337356 -0.389031 0.333472 -0.394246 -0.218526 0.204514 -0.377007 -0.362612 -0.244617 -0.232215 -0.235618 0.260398 -0.460341 -0.754269 0.281118 0.297080 0.258408 0.236453 0.232083 0.268498 0.229693 0.229925 0.232100 0.282960 0.294576 0.253241 0.243354 0.263558 0.00000 -5.75671667e-01 1.04462067e-01 1.97604189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4632 0.2655 0.5023 1.5696 -135.3743 -131.4825 -162.7876 -2.6395 6.7027 10.1132 7.8405 11.7323 -19.5728 -2.6395 6.7027 10.1132 -182.4684 -99.7614 44.0125 -48.8286 -32.9478 81.8900 -33.0908 -15.8700 24.6420 34.5508 -6924.1452 -5899.6604 -807.5645 -606.4603 817.7528 -743.4247 420.3381 811.3809 322.8764 -1965.4054 -1427.2070 -1309.3132 266.2530 352.1414 -233.9743 0 -1546.686957 4.417E-9 2.963E-5 5.8292287,8.7226792,-14.5519079,-1.9624063,4.9833253,7.5189288 C01 [X(C19H14Cl1N1O4)] -0.5756717 0.1044621 0.1976042 @ 0.000006146 0.000013946 -0.000017671 -0.000044740 0.000040563 -0.000013205 0.000039959 0.000082516 -0.000006587 -0.000074362 0.000044103 0.000006819 0.000007191 0.000028379 0.000059309 -0.000018532 0.000046338 0.000024671 -0.000007997 0.000004070 0.000013236 0.000007147 -0.000004211 -0.000035367 -0.000066003 -0.000001040 0.000008830 0.000002224 -0.000088218 -0.000020408 0.000034029 0.000032610 -0.000015364 0.000008901 -0.000043025 0.000025377 0.000010123 0.000006862 -0.000006341 -0.000017349 0.000013337 0.000012772 -0.000009311 0.000015716 0.000013845 0.000011616 0.000006901 0.000005289 0.000141836 -0.000081810 -0.000006921 0.000014446 -0.000013298 -0.000006289 0.000022868 0.000003142 -0.000009573 -0.000014074 0.000008536 0.000009379 -0.000010138 -0.000004967 -0.000002165 0.000001604 0.000009450 -0.000005268 0.000039929 -0.000046147 -0.000058098 -0.000103913 -0.000060417 0.000011727 -0.000022944 0.000006144 -0.000018311 -0.000004911 -0.000013631 0.000007538 -0.000001382 -0.000007264 0.000003260 0.000005031 -0.000005631 -0.000002744 -0.000003694 -0.000006628 -0.000001129 -0.000006343 0.000009335 -0.000000217 -0.000003433 -0.000006591 -0.000005991 0.000003432 0.000002094 -0.000009554 0.000000338 -0.000002521 0.000003890 -0.000002168 0.000001244 -0.000000626 0.000033877 -0.000000202 0.000007333 0.000018798 0.000016092 0.000014312 0.000004185 -0.000003305 0.000003101 0.000002975 0.000002782 0.000004344 -0.000005360 -0.000005252 0.000006796 341.66059999999976 AuxInfo=1/0/N:25,22,20,21,16,18,19,13,15,11,24,23,14,7,9,10,12,8,17,1,6,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:39ClOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s9s10;s2s8;s7;s10;s12;s13s15;s3s4s9;s14;s14;s18;s19;s20s21;s2s5;s1s3;s23;s11;s13;s15;s16;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272840 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66059999999976 0 1 AuxInfo=1/0/N:25,22,20,21,16,18,19,13,15,11,24,23,14,7,9,10,12,8,17,1,6,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:39ClOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s9s10;s2s8;s7;s10;s12;s13s15;s3s4s9;s14;s14;s18;s19;s20s21;s2s5;s1s3;s23;s11;s13;s15;s16;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29997.inp" -scrdir="/scratch/" chk=000272840-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 000272840 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 14 12 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 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 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| 0.000172 0.000043 0.043348 0.009337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.872207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2162.2834319216 286 668 286 92 92 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 0 341.66059999999976 AuxInfo=1/0/N:25,22,20,21,16,18,19,13,15,11,24,23,14,7,9,10,12,8,17,1,6,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:39ClOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s9s10;s2s8;s7;s10;s12;s13s15;s3s4s9;s14;s14;s18;s19;s20s21;s2s5;s1s3;s23;s11;s13;s15;s16;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.421022 0.000000 2.748411 7.316210 0.000000 3.674448 6.790627 2.335774 0.000000 9.866030 2.352313 7.366801 7.258751 0.000000 7.200408 2.777756 5.001405 5.229823 3.049579 0.000000 5.878096 3.782810 3.772007 3.031206 4.419633 2.499279 0.000000 7.022448 2.468122 4.852348 4.467378 3.205529 1.376854 1.454232 0.000000 4.674429 4.924244 2.409238 2.464538 5.234945 2.852981 1.450540 2.456896 0.000000 6.302433 4.131553 4.122628 4.918755 4.098844 1.354465 2.849244 2.355478 2.466380 0.000000 4.955086 5.045451 2.692158 3.675757 5.089332 2.428748 2.462546 2.766562 1.401490 1.434321 0.000000 8.275156 1.415217 6.181169 5.438111 2.840033 2.409951 2.487742 1.440769 3.779470 3.655376 4.207157 0.000000 6.284916 4.249964 4.464408 2.920073 5.117125 3.774513 1.431474 2.487724 2.560801 4.276506 3.808948 2.837554 0.000000 7.018818 4.974913 5.011139 6.217588 4.643606 2.432120 4.337624 3.704815 3.833135 1.488628 2.548497 4.838918 5.763667 0.000000 8.544926 2.415427 6.601876 5.366275 3.836599 3.695222 2.861065 2.470122 4.308238 4.823172 5.085399 1.391267 2.462931 6.118775 0.000000 7.635207 3.720356 5.853515 4.257162 4.873580 4.217620 2.453324 2.842855 3.816794 5.060614 4.911858 2.432721 1.398487 6.497365 1.426041 0.000000 3.520279 6.298169 1.433163 1.248710 6.595587 4.342339 2.566138 3.850717 1.490392 3.822146 2.493310 5.050365 3.060109 5.040823 5.299971 4.457024 0.000000 6.577180 6.314584 4.954196 6.559494 6.058368 3.708913 5.240934 4.871883 4.414862 2.541576 3.027105 6.102833 6.659442 1.421483 7.322780 7.551012 5.334330 0.000000 8.429210 4.806197 6.318674 7.393664 4.124831 2.858854 5.171327 4.217949 4.950757 2.513745 3.793396 5.041734 6.540399 1.421671 6.409951 7.047186 6.258679 2.447889 0.000000 7.665491 7.286541 6.208478 7.937576 6.864421 4.867381 6.612975 6.127859 5.817416 3.832693 4.422802 7.264374 8.038496 2.459681 8.546971 8.877408 6.704424 1.411154 2.824564 0.000000 9.300320 6.027643 7.339631 8.636589 5.236652 4.254775 6.556066 5.621019 6.231199 3.812500 4.975911 6.398761 7.938347 2.458196 7.778782 8.451870 7.457679 2.823795 1.409171 2.445968 0.000000 8.969055 7.169810 7.298462 8.881195 6.522416 5.091684 7.181322 6.446516 6.601577 4.333152 5.235727 7.396572 8.605350 2.844712 8.752091 9.280491 7.655364 2.449278 2.449447 1.414128 1.415635 0.000000 10.021033 1.430491 7.706469 7.495404 1.240763 2.947035 4.495028 3.109368 5.429457 4.182788 5.289518 2.462060 5.162872 4.719170 3.541039 4.776661 6.857458 6.127027 4.196429 6.925873 5.295851 6.579448 0.000000 1.889579 8.658078 1.437735 2.729427 8.747608 6.422545 4.992884 6.190663 3.736004 5.547877 4.118270 7.462204 5.425789 6.370798 7.735429 6.819462 2.441313 6.153053 7.698833 7.316793 8.653188 8.491539 9.102941 0.000000 11.096055 2.389889 8.888773 8.810959 2.472432 3.922392 5.792007 4.349769 6.646153 5.053198 6.327180 3.713604 6.507252 5.243134 4.754081 6.072415 8.115245 6.570419 4.432281 7.133325 5.233227 6.561669 1.508078 10.307051 0.000000 4.394425 6.101160 2.266692 3.922008 6.000639 3.408034 3.448766 3.856422 2.152107 2.195646 1.090502 5.296748 4.703725 2.777176 6.157144 5.897611 2.676373 2.741281 4.125412 4.061519 5.095624 5.075957 6.261538 3.594684 7.233831 0.000000 5.719836 5.340518 4.155699 2.180500 6.121981 4.671482 2.183409 3.475629 2.814515 4.953446 4.199632 3.928554 1.091041 6.431669 3.452149 2.166959 2.737823 7.174542 7.336996 8.578365 8.712444 9.268727 6.235479 4.870175 7.591289 4.921366 0.000000 9.594567 2.626047 7.690407 6.375047 4.145667 4.559456 3.954897 3.455363 5.401619 5.775289 6.143493 2.150325 3.455380 6.989101 1.093843 2.201766 6.375567 8.240472 7.131048 9.409037 8.454475 9.509478 3.729142 8.804910 4.764371 7.222796 4.358655 0.000000 8.137346 4.590832 6.543866 4.672029 5.763411 5.312023 3.444432 3.937701 4.714303 6.137777 5.902397 3.417480 2.160238 7.584250 2.179014 1.094902 5.119502 8.613300 8.139169 9.952246 9.543681 10.373906 5.668437 7.356539 6.928695 6.843970 2.493145 2.524769 0.000000 5.557574 6.756764 4.200331 5.941356 6.693231 4.057088 5.090600 5.011814 4.055008 2.776059 2.743069 6.344472 6.450740 2.189920 7.445425 7.479268 4.733198 1.095789 3.446866 2.166934 3.919261 3.435263 6.756777 5.291091 7.325304 2.182008 6.821021 8.426645 8.495939 0.000000 8.931365 3.964585 6.667892 7.442793 3.094771 2.522412 4.924325 3.780258 4.996723 2.694795 4.062968 4.358351 6.193478 2.167490 5.730034 6.514257 6.398348 3.432183 1.094373 3.918732 2.185214 3.447766 3.180011 8.089226 3.446890 4.618503 7.083188 6.356059 7.587379 4.343337 0.000000 7.632010 8.304940 6.503514 8.396546 7.943035 5.828923 7.387764 7.033660 6.459961 4.712961 5.083764 8.223593 8.794149 3.449318 9.470274 9.713464 7.173687 2.173745 3.920004 1.095478 3.440338 2.179802 8.000742 7.456375 8.201262 4.536456 9.246617 10.362150 10.770355 2.487386 5.014165 0.000000 10.370113 6.266048 8.336185 9.543861 5.299237 4.907068 7.298867 6.239366 7.113042 4.685238 5.922959 6.831586 8.632997 3.448485 8.213903 9.016804 8.390927 3.919385 2.172628 3.439582 1.095635 2.180235 5.352673 9.668181 5.057111 6.114635 9.468122 8.783910 10.094961 5.014888 2.518334 4.347230 0.000000 9.836877 8.123914 8.271684 9.933631 7.412103 6.160503 8.276758 7.523077 7.682548 5.428771 6.307454 8.431165 9.700315 3.940351 9.798168 10.361484 8.700651 3.442059 3.442387 2.180909 2.183202 1.095641 7.463692 9.410225 7.305928 6.085292 10.362469 10.524754 11.455710 4.337656 4.355946 2.513019 2.514418 0.000000 2.434888 9.325532 2.046522 3.716567 9.186770 6.951499 5.767321 6.867211 4.439375 5.955281 4.575216 8.187094 6.308270 6.587115 8.551070 7.699215 3.300755 6.231080 7.880214 7.261980 8.713669 8.446127 9.633385 1.095323 10.816533 3.863090 5.806674 9.628283 8.272174 5.380312 8.346036 7.308328 9.723226 9.295371 0.000000 2.428357 8.828097 2.111515 2.335462 8.969736 6.835765 5.063182 6.391735 4.016993 6.129836 4.704500 7.542319 5.207562 7.110399 7.621836 6.557962 2.556965 7.047178 8.395660 8.266861 9.438670 9.387618 9.348203 1.098705 10.633553 4.378190 4.475550 8.651926 6.950117 6.237814 8.672808 8.473153 10.421563 10.339385 1.851774 0.000000 11.666173 2.529154 9.560884 9.270506 3.249371 4.628916 6.243070 4.838568 7.238038 5.845208 7.057344 3.942840 6.778014 6.145257 4.754842 6.149928 8.679554 7.450002 5.425127 8.046431 6.221969 7.511630 2.159737 10.954176 1.102108 8.014095 7.868269 4.542279 6.896829 8.146427 4.483816 9.093046 6.043654 8.242651 11.538793 11.222728 0.000000 11.823960 3.332922 9.505838 9.546886 2.660269 4.627537 6.564955 5.145061 7.347469 5.645035 6.945681 4.577161 7.309120 5.664728 5.592291 6.893123 8.809453 6.975295 4.650814 7.394866 5.261581 6.652298 2.150389 10.933014 1.099634 7.791036 8.380181 5.570805 7.735246 7.821879 3.630689 8.472445 4.883327 7.298103 11.363783 11.277301 1.808705 0.000000 10.716819 2.758479 8.639526 8.754965 3.082629 3.654712 5.790664 4.342689 6.481123 4.638160 5.993060 3.978512 6.665201 4.628625 5.162650 6.397646 7.969198 5.859036 3.796502 6.336160 4.501771 5.759514 2.135913 10.063318 1.105396 6.829598 7.728644 5.319514 7.324672 6.640264 2.967224 7.374276 4.374531 6.482621 10.554916 10.485652 1.778898 1.800187 0.000000 C19H14ClNO4 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 0 341.66059999999976 AuxInfo=1/0/N:25,22,20,21,16,18,19,13,15,11,24,23,14,7,9,10,12,8,17,1,6,5,4,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:39ClOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s9s10;s2s8;s7;s10;s12;s13s15;s3s4s9;s14;s14;s18;s19;s20s21;s2s5;s1s3;s23;s11;s13;s15;s16;s18;s19;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2348832 0.1428367 0.0922966 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= 16653 NPrTT= 85644 LenC2= 13879 LenP2D= 43209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.82D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1546.29570026152 -1546.11431410066 0.181386160860 -1546.50188111802 -0.387567017367 -1546.56339453908 -0.061513421056 -1546.67670675237 -0.113312213294 -1546.68488067907 -0.008173926701 -1546.68649087010 -0.001610191024 -1546.68682447297 -0.000333602869 -1546.68686867813 -0.000044205164 -1546.68687285003 -0.000004171895 -1546.68699877542 -0.000125925395 -1546.68700792625 -0.000009150825 -1546.68700155902 0.000006367227 -1546.68700880703 -0.000007248007 -1546.68700904791 -0.000000240886 -1546.68700905058 -0.000000002674 -1546.68700905091 -0.000000000328 -1546.68700905098 -0.000000000064 -1546.68700905099 -0.000000000010 -1546.68700905 19 1.540255668349e+03 -7.952907760269e+03 2.703681650947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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= 402652504 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= 730000000 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= 1.78D-14 1.00D-09 XBig12= 1.09D+03 1.65D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.19D+02 2.76D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.19D+00 7.42D-02. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 7.39D-04 2.36D-03. 102 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.69D-07 2.70D-05. 22 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.80D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.72D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 595 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.666 -11.877 349.391 -2.960 2.980 122.536 568.720 -19.612 721.531 -3.641 16.998 229.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6289S 2018-03-14T04:00:55.000+01:00 -100.69953 -18.83834 -18.81548 -18.79471 -18.76952 -14.01843 -10.06245 -10.04102 -10.02129 -9.98277 -9.96819 -9.96560 -9.96244 -9.94982 -9.93941 -9.92835 -9.92778 -9.92722 -9.91906 -9.91847 -9.91717 -9.91644 -9.91473 -9.91232 -9.91171 -9.17826 -7.00414 -6.99065 -6.98987 -1.04171 -1.01784 -0.96864 -0.94917 -0.89047 -0.79831 -0.78516 -0.78002 -0.76366 -0.72232 -0.71155 -0.68484 -0.68380 -0.67363 -0.66396 -0.61580 -0.60337 -0.58614 -0.56484 -0.55303 -0.53836 -0.52386 -0.50228 -0.48641 -0.47055 -0.46650 -0.45154 -0.44579 -0.44215 -0.43539 -0.42504 -0.42054 -0.41436 -0.41313 -0.40674 -0.40298 -0.39802 -0.39197 -0.38236 -0.38085 -0.37661 -0.36883 -0.35622 -0.34936 -0.34561 -0.33804 -0.33282 -0.33136 -0.31746 -0.31500 -0.30818 -0.29523 -0.29291 -0.27380 -0.27123 -0.26321 -0.26264 -0.26046 -0.23981 -0.23608 -0.22855 -0.22335 -0.21362 -0.13235 -0.08307 -0.06907 -0.05232 -0.04580 -0.03776 -0.03476 -0.00281 0.03235 0.03642 0.05947 0.08089 0.08765 0.09196 0.10015 0.10424 0.11823 0.12005 0.12148 0.12539 0.12797 0.13112 0.13376 0.14374 0.14557 0.15998 0.16405 0.17464 0.17760 0.18168 0.18245 0.18658 0.19618 0.20306 0.20474 0.20884 0.21157 0.21931 0.22315 0.23647 0.23869 0.24429 0.24763 0.25299 0.25899 0.26254 0.26761 0.27003 0.28045 0.28242 0.28648 0.28820 0.29744 0.30198 0.30958 0.31733 0.32024 0.32725 0.33360 0.33852 0.34303 0.34553 0.34954 0.35482 0.35917 0.36193 0.36987 0.37075 0.37966 0.38641 0.38848 0.39275 0.39559 0.39828 0.40174 0.40696 0.41751 0.42502 0.43375 0.43759 0.44273 0.44786 0.45125 0.45936 0.47226 0.48138 0.48902 0.49967 0.50427 0.51187 0.53151 0.54301 0.55499 0.55964 0.57415 0.58653 0.58930 0.59179 0.60310 0.61020 0.61487 0.62539 0.63217 0.64074 0.65052 0.65684 0.66358 0.67712 0.68324 0.69468 0.71100 0.71643 0.72373 0.72821 0.75453 0.77404 0.78619 0.80167 0.80928 0.83137 0.83921 0.84446 0.86511 0.87696 0.88513 0.89109 0.90891 0.92050 0.93756 0.94264 0.95339 0.95896 0.97363 0.98553 0.99006 1.00433 1.02117 1.04573 1.04958 1.05555 1.07071 1.08645 1.09060 1.11613 1.12327 1.13126 1.13762 1.15692 1.17592 1.19022 1.20571 1.22101 1.24747 1.27974 1.29409 1.32971 1.34945 1.40009 1.42910 1.48188 1.49892 1.64077 1.69120 1.72826 1.75511 5.88237 5.89342 5.90899 8.63443 22.24315 22.37264 22.40109 22.44692 22.47298 22.50753 22.54867 22.55136 22.55923 22.60128 22.61269 22.62528 22.67400 22.67901 22.68337 22.71207 22.74604 22.76777 22.77990 31.55641 41.47133 41.52758 41.53090 41.54037 217.50552 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 N C C C C 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 -0.036368 -0.286188 -0.248366 -0.232586 -0.199560 -0.025223 0.340345 -0.228305 0.175537 0.058622 -0.388275 0.337131 -0.389080 0.333392 -0.394109 -0.218537 0.204496 -0.376854 -0.362678 -0.244626 -0.232143 -0.235604 0.260517 -0.460369 -0.754250 0.281138 0.297113 0.258417 0.236465 0.232055 0.268511 0.229689 0.229890 0.232103 0.282971 0.294597 0.253234 0.243349 0.263549 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 23 24 25 Cl O O O O N C C C C C C C C C C C C C C C C C C C -0.036368 -0.286188 -0.248366 -0.232586 -0.199560 -0.025223 0.340345 -0.228305 0.175537 0.058622 -0.107137 0.337131 -0.091967 0.333392 -0.135693 0.017928 0.204496 -0.144798 -0.094167 -0.014936 -0.002252 -0.003501 0.260517 0.117199 0.005882 0.00000 -4.42604644e-01 4.23030998e-01 8.05514083e-02 3.07666096e+02 -1.18766908e+01 3.49390858e+02 -2.96040136e+00 2.98009511e+00 1.22535995e+02 -4.2414 -0.0009 -0.0002 0.0014 3.0582 6.5400 17.3305 25.6611 34.6312 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 17.2985 25.6466 34.6071 44.9570 50.0311 65.4353 66.9338 74.3556 87.1767 117.5334 120.6140 144.6702 171.1146 195.1767 233.1500 243.8822 264.3542 270.9192 306.9047 316.7432 333.1668 358.1907 403.5358 404.4883 427.0575 459.9898 473.7122 507.3131 528.8821 540.0162 552.1136 569.1020 585.7028 609.7688 615.9969 642.2288 648.4280 683.0716 690.0644 698.4051 718.0682 740.6349 775.3321 778.3288 787.2243 814.2499 839.4050 852.3941 853.8221 889.5465 926.8994 930.7413 942.3681 966.1129 976.1232 981.9116 986.1761 990.2180 997.0503 1001.7237 1018.3321 1025.2588 1037.3381 1058.3754 1080.5900 1093.1498 1146.5565 1165.6965 1174.0274 1183.5757 1191.4101 1220.8274 1231.8468 1237.0884 1279.8346 1306.7311 1315.6230 1331.3575 1341.6224 1373.6219 1381.4380 1385.0605 1414.0056 1418.5820 1429.3650 1446.8120 1452.6788 1453.3661 1484.7269 1504.3257 1540.5865 1579.3549 1587.6378 1610.6480 1618.2646 1645.2764 1691.4047 3005.9820 3081.4234 3097.7236 3126.5827 3133.9363 3142.5806 3146.7310 3148.8408 3160.4789 3171.0707 3173.6605 3191.6045 3194.3555 3199.3340 9.5698 7.9170 4.6548 5.5807 3.8758 7.5509 8.9504 6.3264 5.1493 2.4541 1.5303 4.3789 5.1444 5.4175 6.2812 5.5130 7.0972 5.9413 4.4370 4.9301 4.8253 7.3451 2.9258 7.0292 5.4702 5.5771 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