Gaussian 09 GINC-KIMIK2028 CBGUSER 000207051 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 353.09219999999976 0 1 AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10320.inp" -scrdir="/scratch/" chk=000207051.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207051 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 35 16 16 16 16 14 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 1 34.9688527 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 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 3 0 0 0 0 2 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 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 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 19 20 22 22 23 24 24 24 11 13 21 22 21 22 23 23 8 9 25 10 14 11 13 16 21 12 15 19 17 18 26 17 27 20 28 29 20 30 31 32 33 34 35 36 24 37 38 39 1.7144 1.716 1.4096 1.4269 1.2075 1.4386 1.3888 1.2063 1.3934 1.4256 1.0427 1.4213 1.4284 1.4095 1.4099 1.4206 1.4588 1.4054 1.4042 1.4888 1.3959 1.3797 1.0891 1.3956 1.0897 1.3804 1.0961 1.0918 1.4122 1.0919 1.1024 1.0973 1.1032 1.0866 1.1021 1.1052 1.4848 1.1038 1.1034 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 8 8 9 7 7 10 7 7 11 8 8 16 1 1 9 11 11 15 2 2 9 8 8 18 12 12 17 10 10 20 13 13 15 14 14 20 12 12 12 31 31 32 16 16 18 3 3 4 3 3 3 5 5 35 5 5 6 23 23 23 37 37 38 3 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 22 23 9 25 25 10 14 14 11 13 13 16 21 21 9 12 12 15 19 19 9 17 17 18 26 26 17 27 27 20 28 28 15 29 29 20 30 30 31 32 33 32 33 33 18 34 34 4 10 10 5 35 36 35 36 36 6 24 24 37 38 39 38 39 39 119.8704 119.7711 124.1611 120.4353 115.3709 120.9995 120.1732 118.8196 119.8003 122.2099 117.9053 118.8691 126.4552 114.6496 119.147 119.1977 121.6553 118.712 119.9019 121.3854 119.6111 119.2239 121.1599 120.5698 119.5973 119.8255 120.7141 119.7012 119.5842 121.5601 118.0261 120.4134 119.8423 119.8711 120.2841 120.8381 119.9714 119.19 111.3288 113.1363 111.0973 107.2984 106.4049 107.2305 119.3363 120.8197 119.844 118.5182 111.5182 129.9116 107.1408 104.0112 112.648 111.5669 103.1639 118.0367 121.4994 108.4949 130.0055 110.521 112.5341 111.0831 107.201 107.1803 108.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 23 23 23 22 22 9 9 25 25 8 8 25 25 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 21 21 8 8 16 16 1 1 9 9 11 11 19 19 11 11 11 15 15 15 2 2 9 9 8 8 26 26 12 12 27 27 10 10 28 28 14 14 30 30 5 5 5 6 6 6 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 23 23 21 21 22 22 22 22 22 22 23 23 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 21 21 21 21 12 12 12 12 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 24 24 24 24 24 24 4 10 5 35 36 3 35 36 6 24 10 14 10 14 11 13 11 13 16 21 16 21 18 26 18 26 1 12 1 12 2 17 2 17 20 28 20 28 3 4 3 4 15 19 15 19 17 27 17 27 31 32 33 31 32 33 15 29 15 29 20 30 20 30 13 29 13 29 18 34 18 34 16 34 16 34 37 38 39 37 38 39 -15.2494 167.1146 -85.764 155.9787 26.999 -67.3228 45.9023 173.6008 -2.5365 177.6083 -168.3666 12.6518 13.8105 -165.1712 -128.5221 54.8914 49.4005 -127.1859 -179.9797 1.984 -0.9845 -179.0208 179.8277 0.824 0.824 -178.1797 3.2705 -176.7024 -179.9976 0.0295 -1.6506 177.5251 -178.2988 0.8769 0.5301 -179.2418 178.7924 -0.9795 -18.7432 163.965 163.1489 -14.1429 179.1953 -0.5161 -0.8319 179.4568 0.7538 -179.5244 -179.5393 0.1825 59.2351 -179.8363 -59.1645 -120.4683 0.4603 121.1321 178.2166 -1.2057 -0.9622 179.6155 -0.1793 -179.9128 178.8221 -0.9113 0.1253 179.5451 -179.5968 -0.177 0.1175 -179.9515 179.884 -0.185 -0.298 179.7703 179.4375 -0.4941 -113.3004 6.5123 127.8622 66.8608 -173.3266 -51.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 234 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= 83983 LenC2= 14382 LenP2D= 44096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.02D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00389 0.00589 0.01197 0.01260 0.01448 0.01525 0.01554 0.01580 0.01673 0.01765 0.01792 0.01873 0.01951 0.01991 0.02004 0.02017 0.02031 0.02067 0.02089 0.02100 0.02121 0.02137 0.02147 0.02157 0.02225 0.03187 0.04499 0.04938 0.06549 0.07202 0.07322 0.07411 0.07627 0.08649 0.09789 0.11663 0.14344 0.14522 0.15902 0.15928 0.15989 0.15997 0.16000 0.16001 0.16002 0.16005 0.16015 0.16020 0.16148 0.16587 0.17829 0.21967 0.22395 0.22547 0.22679 0.23595 0.23769 0.24391 0.24577 0.24781 0.24949 0.25001 0.25007 0.25159 0.25190 0.25310 0.26473 0.28606 0.29948 0.32719 0.33043 0.33146 0.33290 0.33339 0.33435 0.33483 0.33537 0.33748 0.33953 0.34014 0.34089 0.34141 0.34597 0.34602 0.34853 0.35110 0.35224 0.36216 0.36676 0.38807 0.39493 0.40634 0.41206 0.41422 0.41540 0.42099 0.42389 0.43306 0.44165 0.44860 0.45907 0.46125 0.46796 0.47341 0.47853 0.48374 0.50623 0.87315 0.96245 1.01406 RFO step: Lambda=-7.01939616D-08. 1 2 0.00146163 0.00000085 0.00000054 0.00000011 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 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 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 3.44738 3.43826 2.72455 2.74726 2.36460 2.77709 2.67972 2.35928 2.63901 2.67177 1.94962 2.73257 2.70068 2.69371 2.68946 2.69741 2.78646 2.67285 2.67968 2.86093 2.65546 2.64802 2.06652 2.66549 2.06924 2.64571 2.06926 2.06630 2.68449 2.07103 2.08849 2.08348 2.08888 2.06735 2.07911 2.07683 2.85015 2.08863 2.08225 2.07774 2.06197 2.02095 2.20722 2.01531 2.05399 2.12570 2.10097 2.05647 2.09988 2.15714 2.02336 2.08251 2.19423 2.00640 2.04911 2.06789 2.16618 2.03923 2.13163 2.11230 2.09263 2.05892 2.13050 2.11894 2.07525 2.08887 2.12079 2.07738 2.08493 2.12669 2.04457 2.11193 2.08529 2.08974 2.10775 2.10985 2.07913 2.09419 1.94460 1.93312 1.93943 1.89197 1.86056 1.89161 2.07167 2.10498 2.10649 2.10379 1.95653 2.22243 1.92074 1.84366 1.93369 1.92926 1.83370 2.00373 2.13924 1.92139 2.22233 1.90612 1.93323 1.91670 1.87491 1.90141 1.93063 -0.18659 2.98428 -1.61995 2.58040 0.40034 -1.21295 0.81688 2.98786 -0.02020 3.10009 -3.03306 0.11867 0.23604 -2.89541 -2.14695 1.07840 0.86462 -2.19322 3.12844 -0.00207 -0.02304 3.12964 -3.13479 0.02385 0.01654 -3.10800 0.05868 -3.08580 3.12270 -0.02177 0.01892 3.10833 -3.04228 0.04713 0.01248 -3.13059 -3.13905 0.00107 -0.19076 2.98254 2.96149 -0.14839 3.12525 -0.00933 -0.01343 3.13517 0.02563 -3.13045 -3.12289 0.00422 1.00379 3.11131 -1.06828 -2.13051 -0.02299 2.08060 3.05364 -0.05761 -0.03674 3.13520 0.00124 -3.13469 3.12565 -0.01028 -0.00167 3.10926 -3.12872 -0.01778 0.00547 3.13760 -3.13459 -0.00246 -0.01248 3.13858 3.12340 -0.00872 -1.30163 0.75991 2.89752 1.81739 -2.40425 -0.26664 0.00002 0.00000 0.00006 -0.00004 0.00000 0.00004 -0.00008 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -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 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0.00214 -0.00012 -0.00008 -0.00006 -0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00002 -0.00006 0.00005 0.00001 0.00003 -0.00006 0.00004 -0.00005 -0.00008 0.00001 -0.00003 0.00006 0.00039 0.00019 0.00003 0.00032 0.00012 -0.00004 0.00010 0.00000 0.00027 -0.00031 -0.00001 0.00023 -0.00019 0.00006 0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00012 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00001 -0.00002 -0.00006 -0.00001 -0.00002 0.00003 0.00008 -0.00004 0.00000 0.00001 0.00008 -0.00006 -0.00005 0.00003 0.00001 0.00007 -0.00002 -0.00005 -0.00003 0.00011 -0.00008 0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00009 -0.00004 0.00001 0.00002 0.00006 -0.00009 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00011 0.00002 0.00001 -0.00003 0.00003 0.00009 0.00001 -0.00004 0.00004 -0.00010 0.00004 0.00006 -0.00008 0.00008 0.00027 -0.00024 -0.00006 0.00003 -0.00003 0.00003 0.00000 0.00012 -0.00013 -0.00006 -0.00002 0.00018 -0.00008 0.00109 0.00105 -0.00090 -0.00062 -0.00087 -0.00042 -0.00050 -0.00065 0.00032 0.00036 0.00010 0.00058 0.00016 0.00065 -0.00024 -0.00014 -0.00031 -0.00020 0.00002 -0.00022 -0.00045 -0.00070 -0.00009 -0.00017 0.00038 0.00030 0.00018 0.00012 0.00009 0.00004 0.00000 -0.00008 0.00010 0.00001 0.00023 0.00010 0.00044 0.00031 0.00007 0.00003 -0.00017 -0.00020 -0.00012 0.00004 -0.00006 0.00009 0.00003 -0.00006 -0.00012 -0.00021 0.00223 0.00212 0.00225 0.00238 0.00228 0.00241 -0.00012 -0.00008 -0.00004 0.00000 -0.00006 -0.00009 0.00002 -0.00001 0.00002 -0.00002 0.00011 0.00007 0.00010 -0.00007 0.00023 0.00007 -0.00018 -0.00002 -0.00016 0.00001 0.00117 0.00114 0.00091 0.00121 0.00119 0.00096 3.44748 3.43826 2.72482 2.74695 2.36459 2.77732 2.67953 2.35933 2.63903 2.67183 1.94961 2.73258 2.70068 2.69368 2.68946 2.69738 2.78634 2.67279 2.67968 2.86094 2.65545 2.64799 2.06652 2.66547 2.06924 2.64568 2.06926 2.06629 2.68444 2.07102 2.08849 2.08346 2.08882 2.06734 2.07909 2.07686 2.85023 2.08859 2.08226 2.07774 2.06206 2.02090 2.20717 2.01534 2.05400 2.12576 2.10095 2.05643 2.09985 2.15724 2.02328 2.08252 2.19422 2.00640 2.04907 2.06784 2.16627 2.03919 2.13164 2.11233 2.09269 2.05883 2.13053 2.11897 2.07523 2.08886 2.12078 2.07738 2.08493 2.12669 2.04459 2.11190 2.08529 2.08973 2.10775 2.10984 2.07910 2.09423 1.94449 1.93313 1.93944 1.89194 1.86059 1.89170 2.07167 2.10494 2.10653 2.10369 1.95657 2.22249 1.92066 1.84374 1.93396 1.92902 1.83364 2.00376 2.13921 1.92142 2.22233 1.90624 1.93310 1.91665 1.87489 1.90158 1.93055 -0.18550 2.98533 -1.62085 2.57978 0.39947 -1.21337 0.81638 2.98721 -0.01988 3.10045 -3.03297 0.11925 0.23621 -2.89476 -2.14719 1.07826 0.86431 -2.19342 3.12846 -0.00229 -0.02350 3.12894 -3.13488 0.02368 0.01692 -3.10770 0.05886 -3.08567 3.12280 -0.02173 0.01892 3.10825 -3.04218 0.04714 0.01270 -3.13049 -3.13860 0.00139 -0.19069 2.98258 2.96133 -0.14859 3.12514 -0.00930 -0.01349 3.13526 0.02566 -3.13051 -3.12301 0.00401 1.00602 3.11343 -1.06603 -2.12812 -0.02071 2.08301 3.05352 -0.05770 -0.03678 3.13519 0.00118 -3.13478 3.12567 -0.01029 -0.00165 3.10924 -3.12861 -0.01772 0.00556 3.13753 -3.13436 -0.00240 -0.01266 3.13856 3.12325 -0.00871 -1.30046 0.76106 2.89844 1.81860 -2.40307 -0.26569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.006470 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916345e-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 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 19 20 22 22 23 24 24 24 11 13 21 22 21 22 23 23 8 9 25 10 14 11 13 16 21 12 15 19 17 18 26 17 27 20 28 29 20 30 31 32 33 34 35 36 24 37 38 39 1.8243 1.8194 1.4418 1.4538 1.2513 1.4696 1.418 1.2485 1.3965 1.4138 1.0317 1.446 1.4291 1.4254 1.4232 1.4274 1.4745 1.4144 1.418 1.5139 1.4052 1.4013 1.0936 1.4105 1.095 1.4 1.095 1.0934 1.4206 1.0959 1.1052 1.1025 1.1054 1.094 1.1002 1.099 1.5082 1.1053 1.1019 1.0995 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 8 8 9 7 7 10 7 7 11 8 8 16 1 1 9 11 11 15 2 2 9 8 8 18 12 12 17 10 10 20 13 13 15 14 14 20 12 12 12 31 31 32 16 16 18 3 3 4 3 3 3 5 5 35 5 5 6 23 23 23 37 37 38 3 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 22 23 9 25 25 10 14 14 11 13 13 16 21 21 9 12 12 15 19 19 9 17 17 18 26 26 17 27 27 20 28 28 15 29 29 20 30 30 31 32 33 32 33 33 18 34 34 4 10 10 5 35 36 35 36 36 6 24 24 37 38 39 38 39 39 118.1423 115.7921 126.4641 115.4687 117.6851 121.7935 120.3769 117.8272 120.3144 123.5948 115.9301 119.3191 125.72 114.9581 117.4056 118.4815 124.1127 116.8394 122.1333 121.0261 119.8989 117.9673 122.0689 121.4064 118.9031 119.6833 121.5124 119.0248 119.4576 121.8501 117.1453 121.0045 119.4782 119.7333 120.7653 120.8856 119.1252 119.9884 111.4173 110.7594 111.1214 108.4018 106.6023 108.3812 118.6978 120.6067 120.6932 120.5382 112.1012 127.336 110.0505 105.6338 110.7923 110.5386 105.0633 114.8054 122.5693 110.0876 127.3302 109.2126 110.7658 109.8189 107.4245 108.9426 110.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 21 21 21 23 23 23 22 22 9 9 25 25 8 8 25 25 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 21 21 8 8 16 16 1 1 9 9 11 11 19 19 11 11 11 15 15 15 2 2 9 9 8 8 26 26 12 12 27 27 10 10 28 28 14 14 30 30 5 5 5 6 6 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 23 21 21 22 22 22 22 22 22 23 23 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 21 21 21 21 12 12 12 12 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 24 24 24 24 24 4 10 5 35 36 3 35 36 6 24 10 14 10 14 11 13 11 13 16 21 16 21 18 26 18 26 1 12 1 12 2 17 2 17 20 28 20 28 3 4 3 4 15 19 15 19 17 27 17 27 31 32 33 31 32 33 15 29 15 29 20 30 20 30 13 29 13 29 18 34 18 34 16 34 16 34 37 38 39 37 38 -10.6906 170.9867 -92.8161 147.8462 22.9379 -69.497 46.8039 171.1916 -1.1574 177.6223 -173.7818 6.7991 13.5243 -165.8948 -123.0113 61.7877 49.539 -125.662 179.2464 -0.1183 -1.3202 179.3151 -179.6105 1.3667 0.9477 -178.0751 3.3619 -176.8031 178.9177 -1.2472 1.084 178.0942 -174.3099 2.7004 0.7148 -179.3697 -179.854 0.0614 -10.9298 170.8872 169.6811 -8.5018 179.0638 -0.5347 -0.7695 179.6319 1.4685 -179.3615 -178.9282 0.2418 57.5129 178.2647 -61.2082 -122.069 -1.3173 119.2098 174.9608 -3.301 -2.1048 179.6334 0.0712 -179.6045 179.0865 -0.5891 -0.0958 178.1476 -179.2623 -1.0189 0.3133 179.7711 -179.5989 -0.1411 -0.7151 179.8275 178.9578 -0.4996 -74.5778 43.5397 166.0158 104.1288 -137.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.09219999999976 AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398789 0.000000 4.228636 5.041715 0.000000 6.339673 5.839148 2.251722 0.000000 5.434115 5.587699 2.305628 3.327745 0.000000 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AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588916 0.000000 4.128661 5.129661 0.000000 6.227638 6.182633 2.340463 0.000000 5.645528 5.867851 2.395433 3.501985 0.000000 4.084105 5.157303 2.980176 5.067964 2.340004 0.000000 3.006505 3.138099 2.609511 4.286380 4.270735 3.509583 0.000000 4.016213 3.343035 2.875693 3.761181 4.822781 4.643922 1.396505 0.000000 2.784556 2.813792 3.876086 5.687173 5.192117 3.844418 1.413841 2.509196 0.000000 4.898076 4.360705 2.419232 2.444995 4.415700 4.928766 2.483755 1.446016 3.817555 0.000000 1.824275 4.108312 4.518558 6.567553 5.808136 4.068628 2.462790 3.614228 1.425449 4.850612 0.000000 2.790965 4.658774 5.879306 7.955244 6.940220 4.963054 3.783334 4.887719 2.508766 6.195981 1.414414 0.000000 4.091897 1.819449 4.925891 6.522028 5.910417 4.588244 2.500239 3.255248 1.423202 4.580832 2.414872 2.843224 0.000000 4.685279 3.318023 4.296352 4.905155 6.214895 5.908726 2.451768 1.429141 2.964355 2.462270 4.026025 5.073114 3.324410 0.000000 4.096639 4.091332 6.582918 8.521099 7.472075 5.560967 4.267772 5.253008 2.855380 6.635327 2.412977 1.418027 2.432055 5.227019 0.000000 6.108772 5.112345 3.704235 2.856429 5.578251 6.327520 3.769715 2.479896 4.986848 1.427408 6.047948 7.344299 5.584487 2.812326 7.696508 0.000000 4.618928 2.771828 6.193500 7.903877 7.028183 5.408752 3.784174 4.594995 2.474624 5.960221 2.794688 2.468045 1.405209 4.488131 1.410516 6.934617 0.000000 5.923911 4.269114 5.105455 5.100051 7.060239 7.092257 3.738307 2.468430 4.364239 2.835642 5.401678 6.421665 4.615033 1.401271 6.524293 2.426568 5.726230 0.000000 3.106320 6.171380 6.829115 8.997649 7.854200 5.745267 5.022738 6.134916 3.895801 7.370923 2.563295 1.513937 4.357040 6.346130 2.552617 8.530845 3.855706 7.656425 0.000000 6.561644 5.091895 4.882389 4.255272 6.800146 7.286573 4.271549 2.875219 5.224935 2.471190 6.295223 7.459941 5.618773 2.454637 7.669677 1.400048 6.856366 1.420572 8.674157 0.000000 5.091287 5.172925 1.441768 1.251291 3.263699 4.286013 3.042666 2.599014 4.449205 1.474533 5.333611 6.721678 5.338660 3.860204 7.291399 2.447034 6.710584 4.304462 7.790338 3.762479 0.000000 4.922919 6.165843 1.453788 2.779438 1.469572 2.743072 3.879483 4.305924 4.982408 3.763466 5.465265 6.732032 5.981593 5.732594 7.475639 4.924841 7.161995 6.524359 7.545371 6.197919 2.483833 0.000000 5.179254 5.333160 2.992660 4.633503 1.418046 1.248475 4.034960 4.924500 4.595868 4.930046 5.092881 6.037958 5.182043 6.239974 6.487877 6.230211 6.118726 7.284817 6.929536 7.293879 4.088353 2.446212 0.000000 6.459335 5.567764 4.312215 5.594396 2.398909 2.473295 5.085000 5.916808 5.476726 5.942619 6.081186 6.844891 5.717771 7.122993 7.036363 7.141711 6.525615 8.126448 7.796416 8.145973 5.178621 3.759735 1.508236 0.000000 2.839513 3.898328 1.795753 3.850030 3.430255 2.710484 1.031695 2.062458 2.102083 2.631057 2.777740 4.136740 3.269368 3.344172 4.803982 4.043277 4.472742 4.521015 5.208442 4.816963 2.653701 2.937929 3.259989 4.490612 0.000000 4.500042 3.090421 4.965272 5.880642 6.782904 6.113411 2.675474 2.179233 2.622894 3.453990 3.550987 4.370535 2.757840 1.093557 4.390871 3.905681 3.697372 2.162662 5.651545 3.441623 4.764343 6.372002 6.593425 7.429283 3.677347 0.000000 4.961904 4.939459 7.651449 9.611543 8.442173 6.441363 5.362722 6.330047 3.950342 7.722210 3.409306 2.171764 3.422022 6.222175 1.094997 8.758171 2.169722 7.473472 2.750714 8.670721 8.384036 8.495286 7.382542 7.832777 5.880316 5.321625 0.000000 6.877978 6.017372 3.988123 2.465630 5.666027 6.775828 4.638062 3.455361 5.935348 2.159346 6.968349 8.303727 6.569268 3.906946 8.702307 1.095003 7.942637 3.431488 9.455674 2.176818 2.574827 4.984464 6.530551 7.413543 4.733850 5.000335 9.775166 0.000000 5.712215 2.877795 7.036413 8.610883 7.717848 6.189983 4.664159 5.336966 3.457343 6.663807 3.887997 3.458948 2.166640 5.093908 2.182435 7.536420 1.093440 6.203466 4.733648 7.358470 7.460645 7.984891 6.781701 6.984735 5.384301 4.286626 2.508428 8.541081 0.000000 6.597182 4.715712 6.176744 6.171919 8.116936 8.037091 4.608969 3.452410 5.000051 3.931468 5.961045 6.817818 5.066554 2.158605 6.795054 3.422459 5.996358 1.095943 8.022920 2.185277 5.400001 7.604131 8.274740 9.068404 5.468887 2.476255 7.651309 4.345365 6.359051 0.000000 2.978394 6.688415 6.991759 9.074607 8.281698 6.309568 5.229549 6.195613 4.244127 7.396784 2.880501 2.176090 4.879378 6.316988 3.297989 8.471676 4.518633 7.542085 1.105180 8.554748 7.876787 7.784859 7.500758 8.503292 5.435016 5.635975 3.537742 9.390841 5.430242 7.860622 0.000000 4.204757 6.632072 7.833254 9.993326 8.749602 6.577466 5.915096 7.005667 4.674181 8.299820 3.467823 2.165833 4.856552 7.098443 2.642170 9.430342 4.050935 8.388902 1.102531 9.489092 8.775146 8.540181 7.737553 8.470035 6.170439 6.302179 2.376643 10.388176 4.736762 8.661501 1.790615 0.000000 3.036785 6.626408 6.667090 8.933585 7.472364 5.279371 5.226453 6.452690 4.252899 7.567167 2.899673 2.172544 4.858840 6.883170 3.278564 8.818680 4.493857 8.227341 1.105386 9.125329 7.778644 7.186555 6.506632 7.389382 5.196022 6.315580 3.510868 9.670130 5.391703 8.706259 1.772404 1.790550 0.000000 7.592738 5.988261 5.841435 4.897092 7.703905 8.333311 5.365500 3.969207 6.294858 3.462029 7.353513 8.489013 6.623715 3.445948 8.661622 2.171774 7.821590 2.191209 9.689149 1.093994 4.618727 7.095398 8.280796 9.090379 5.895962 4.344198 9.635969 2.521090 8.259424 2.526799 9.526703 10.485823 10.171048 0.000000 4.444171 6.654229 2.045986 3.712460 2.122409 2.551176 4.131056 4.777492 5.058632 4.445020 5.249205 6.445850 6.177509 6.182833 7.340331 5.673206 7.234831 7.086449 7.062392 6.884022 3.305451 1.100216 2.646588 4.075880 3.107617 6.704916 8.313976 5.807502 8.132190 8.138116 7.272336 8.074245 6.583908 7.817191 0.000000 5.828253 6.933402 2.110842 2.351863 2.051082 3.801385 4.705123 4.872162 5.917658 4.026552 6.456616 7.761636 6.904124 6.261104 8.506064 4.947908 8.140642 6.859598 8.572103 6.309724 2.576110 1.099011 3.325913 4.446998 3.836745 7.022046 9.541708 4.764765 8.941581 7.954365 8.750697 9.585400 8.223143 7.092550 1.852801 0.000000 6.752556 4.894378 4.399852 5.423647 2.772813 3.080985 4.915167 5.584462 5.326337 5.609574 6.154573 6.933516 5.367733 6.685397 6.953646 6.701453 6.236215 7.604742 8.046046 7.621714 5.008844 4.115885 2.143244 1.105256 4.501473 7.012610 7.768651 6.993416 6.580594 8.507294 8.755195 8.688033 7.781604 8.524777 4.647418 4.739827 0.000000 7.312334 6.557410 4.819488 5.803562 2.557065 3.258160 5.987363 6.722166 6.497362 6.555609 7.087894 7.888308 6.789568 7.977965 8.126446 7.679795 7.625253 8.898756 8.784924 8.776349 5.612550 3.990023 2.160408 1.101880 5.318365 8.369636 8.918592 7.808572 8.075181 9.875405 9.467018 9.477879 8.314896 9.669254 4.330668 4.457165 1.779074 0.000000 6.523340 5.734996 5.057390 6.569175 3.335370 2.652147 5.460101 6.454241 5.581517 6.683394 6.025874 6.580595 5.709080 7.585796 6.699919 7.939762 6.297677 8.690241 7.441195 8.859496 6.037689 4.573448 2.146657 1.099491 4.924099 7.745373 7.383788 8.306218 6.707015 9.578437 8.246411 8.012076 6.983813 9.841316 4.694605 5.362589 1.794280 1.810029 0.000000 0.2274479 0.1744364 0.1379536 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= 280 281 281 281 281 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 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= 83983 LenC2= 14238 LenP2D= 43329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.54D-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= 280 280 280 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1930.63732098169 -1930.56984248190 0.067478499790 -1930.92813711672 -0.358294634816 -1931.01177499163 -0.083637874910 -1931.12183809038 -0.110063098751 -1931.12699896582 -0.005160875445 -1931.12777622887 -0.000777263048 -1931.12804618138 -0.000269952507 -1931.12808173392 -0.000035552546 -1931.12812441888 -0.000042684960 -1931.12812354793 0.000000870948 -1931.12812511834 -0.000001570406 -1931.12812542268 -0.000000304335 -1931.12812551424 -0.000000091566 -1931.12812551938 -0.000000005135 -1931.12812551966 -0.000000000286 -1931.12812551973 -0.000000000067 -1931.12812551978 -0.000000000051 -1931.12812552 18 1.925168403088e+03 -9.428394784053e+03 3.131778292805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19445161e+00 5.91081651e-01 -2.10675970e-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 17 8 8 8 8 7 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 1 -0.021273770 0.009628243 0.042999912 -0.023408495 -0.011918086 -0.042143735 0.022149608 -0.001707494 0.014250177 -0.068602339 -0.003953423 -0.017780522 -0.023110733 0.009737027 -0.015595166 0.055817974 -0.008000971 0.040743220 0.014197077 0.009599822 -0.000517241 0.006893282 0.009743925 0.007487750 -0.016427441 -0.003981523 0.003103132 -0.009632125 -0.010522695 -0.003068951 0.016253576 -0.006330179 -0.035204545 0.003545718 0.001544591 0.001125232 0.019079688 0.010427678 0.023567810 0.004845459 0.010213484 0.004157121 0.004516401 0.001097284 0.000079573 -0.011921732 0.006451203 0.000456887 0.005042887 -0.003125370 -0.008621069 -0.002223748 -0.013450205 -0.002191286 0.008361073 0.006193887 0.011067903 0.001193114 -0.012754800 -0.002878273 0.046430463 -0.000248222 0.012516920 -0.003062978 0.001779318 0.004045084 -0.041332923 0.008344602 -0.029008011 0.002108670 0.008842317 -0.020106125 -0.001058994 -0.013926141 -0.002780123 0.002350309 0.000687148 0.001321079 0.003299588 0.000914907 0.000297496 0.000551317 0.001275875 0.000157566 -0.000256972 -0.000476448 -0.001870240 0.002363608 -0.001752011 -0.000148235 -0.000286355 -0.000809104 0.002707249 0.002871513 -0.000827019 -0.003736304 -0.000752652 0.001565361 0.001547815 -0.003119829 -0.004319497 -0.000601830 -0.005639257 0.002898952 0.000772870 0.003792842 -0.000468529 0.006962830 0.002450053 -0.000965920 0.001131175 0.001113769 -0.001710900 0.004296149 0.002882355 0.000302915 0.001456705 0.068602339 0.015147303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1931.15472191561 -1931.15505015021 -0.000328234601 -1931.15504468689 0.000005463326 -1931.15510610409 -0.000061417203 -1931.15510570728 0.000000396811 -1931.15510667651 -0.000000969224 -1931.15510690428 -0.000000227777 -1931.15510702244 -0.000000118156 -1931.15510702717 -0.000000004733 -1931.15510702751 -0.000000000337 -1931.15510702757 -0.000000000062 -1931.15510702759 -0.000000000022 -1931.15510703 12 1.923765459999e+03 -9.300308780064e+03 3.068617382556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 -100.711900 -100.711096 -18.819446 -18.818642 -18.777689 -18.765482 -14.027241 -10.046056 -10.036001 -10.018036 -9.978246 -9.976997 -9.976725 -9.969394 -9.941525 -9.929848 -9.927333 -9.926681 -9.916997 -9.915866 -9.912510 -9.908014 -9.904200 -9.903616 -9.190820 -9.190051 -7.016570 -7.015983 -7.003018 -7.002357 -7.002132 -7.001495 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105.847149 105.840384 561.970478 562.017727 1.923765459999D+03 PT10818S Thu Nov 9 14:28:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O O O N 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 H 0.037051 0.039273 -0.323801 -0.214759 -0.235424 -0.215745 -0.506644 0.307197 0.674266 0.060218 -0.582882 0.595406 -0.400596 -0.347639 -0.457975 -0.334442 -0.224851 -0.222728 -0.828043 -0.263474 0.213367 -0.241193 0.323363 -0.772146 0.411859 0.274280 0.246313 0.262640 0.253684 0.231101 0.246580 0.227572 0.249247 0.236599 0.249924 0.261401 0.257234 0.266302 0.247466 0.00000 -18.76548 -14.02724 -10.04606 -10.03600 -10.01804 -9.97825 -9.97700 -9.97673 -9.96939 -9.94152 -9.92985 -9.92733 -9.92668 -9.91700 -9.91587 -9.91251 -9.90801 -9.90420 -9.90362 -9.19082 -9.19005 -7.01657 -7.01598 -7.00302 -7.00236 -7.00213 -7.00150 -1.03434 -1.00599 -0.95352 -0.93182 -0.88585 -0.82196 -0.79802 -0.77706 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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1.78667 0.22738 0.22771 0.22862 0.87915 0.90527 0.71790 0.86932 0.95227 0.66063 0.74384 1.22401 0.97493 1.00956 1.09166 0.92371 1.79804 1.80091 1.78840 0.22747 0.22772 0.22851 0.86554 0.89668 0.73993 0.85385 0.93966 0.68396 1.13237 0.85934 0.94310 0.90025 1.19096 0.98174 1.25664 0.41971 0.17483 0.48367 1.13253 0.85916 0.97559 0.85826 1.04891 1.27429 1.05462 0.21171 0.44658 0.38462 1.13245 0.85923 0.95655 0.88897 1.11883 1.18279 1.10688 0.29921 0.39283 0.30259 1.13254 0.85915 0.97642 0.86235 1.13437 1.08570 1.15545 0.31290 0.39132 0.33113 1.15902 0.83116 0.80976 0.77084 0.95696 1.00656 1.18040 0.10826 0.21092 0.45122 1.17443 0.81388 0.76618 0.36432 0.90797 0.86596 0.77888 -0.15267 -0.00981 0.17703 1.17430 0.81401 0.75663 0.28147 0.83861 0.84943 0.90317 -0.04113 0.14779 -0.34487 1.17424 0.81392 0.74101 0.49046 0.88663 0.89415 0.85909 -0.15201 -0.03029 0.25052 1.17447 0.81373 0.73590 0.80626 0.90669 0.86151 0.76923 0.14031 0.24616 0.06105 1.17440 0.81396 0.75891 0.35205 0.88898 0.78686 0.90473 -0.29679 0.15703 -0.10229 1.17447 0.81384 0.74084 0.72453 0.90178 0.84183 0.79750 0.08783 0.25362 -0.01325 1.17432 0.81407 0.75172 0.50935 0.94044 0.89487 0.79928 0.17134 0.03140 0.25145 1.17439 0.81406 0.75185 0.56227 0.93349 0.78960 0.89043 0.20935 0.23341 0.08060 1.17441 0.81399 0.75641 0.56384 0.95843 0.90812 0.73443 0.16646 0.02357 0.21871 1.17437 0.81407 0.75365 0.50979 0.89496 0.79072 0.93525 -0.00232 0.20559 0.15340 1.17445 0.81410 0.75974 0.53483 0.92471 0.93373 0.73487 -0.00149 0.10918 0.23418 1.17418 0.81432 0.72256 0.72737 0.91150 0.92505 0.89985 0.21946 0.22184 0.18683 1.17436 0.81419 0.74999 0.52902 0.90949 0.92931 0.78438 0.00761 0.11469 0.24923 1.17465 0.81373 0.80375 0.25404 0.86462 0.83147 0.73964 0.07416 0.06171 0.16024 1.17452 0.81412 0.76884 0.59475 0.98703 0.73131 0.80206 0.17864 0.06162 0.10060 1.17473 0.81402 0.81787 0.22366 0.78492 0.74337 0.88294 0.06354 0.12513 0.04862 1.17416 0.81434 0.72755 0.71727 0.95922 0.92356 0.86701 0.21666 0.19883 0.14651 0.46660 0.12527 0.51517 0.22797 0.51449 0.24210 0.51110 0.22218 0.51101 0.23185 0.51577 0.25582 0.50569 0.24621 0.51171 0.26550 0.50528 0.24304 0.51516 0.25050 0.51035 0.23835 0.50720 0.22773 0.50035 0.23963 0.50308 0.24451 0.50453 0.24863 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 Cl O O O O N 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 H -0.025304 -0.018347 -0.342591 -0.246279 -0.240323 -0.241328 -0.485116 0.313831 0.620578 0.072287 -0.515322 0.562158 -0.322993 -0.338229 -0.439447 -0.318371 -0.229485 -0.218294 -0.802979 -0.262265 0.221994 -0.213494 0.321211 -0.745116 0.408125 0.256862 0.243415 0.266718 0.257140 0.228411 0.248100 0.222783 0.251683 0.234341 0.251309 0.265070 0.260021 0.252407 0.246838 0.00000 1.32777339e+00 5.03824818e-01 -1.96345843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3749 1.2806 -0.4991 3.6440 -144.0887 -137.2291 -150.7532 -3.9287 -0.7931 -2.0061 -0.0651 6.7946 -6.7295 -3.9287 -0.7931 -2.0061 86.8933 -20.5204 -54.3902 -63.2530 16.7090 -1.7710 -21.8416 29.3077 -42.2885 0.5914 -5491.6067 -3552.3151 -1915.8221 -6.0601 -209.4549 -115.5163 -159.1332 -187.7182 -117.5492 -1524.2090 -1196.1323 -960.3348 32.5086 -42.5943 -70.1897 0 -1931.155107 6.141E-9 2.54E-5 -0.0483642,5.0516079,-5.0032437,-2.9208848,-0.5896367,-1.4914918 C01 [X(C17H15Cl2N1O4)] 1.3277734 0.5038248 -0.1963458 @ -0.000010012 0.000003502 0.000015436 0.000009976 0.000009563 -0.000010760 0.000007231 0.000108467 -0.000015438 0.000004543 0.000006074 -0.000001487 0.000097253 0.000029851 -0.000055291 0.000016704 -0.000012626 0.000024701 -0.000000998 0.000019474 0.000057057 -0.000033448 0.000002419 -0.000053866 0.000007165 -0.000008816 -0.000017168 -0.000006386 0.000003745 0.000004369 0.000031358 0.000017421 -0.000042362 -0.000021495 0.000002684 0.000005341 0.000003021 0.000002090 0.000010117 0.000000255 -0.000018059 0.000020904 0.000001089 -0.000023080 -0.000000071 0.000005206 -0.000005157 -0.000003186 0.000004250 0.000003426 0.000004214 -0.000000730 0.000002229 0.000004263 0.000004094 0.000027439 0.000002697 0.000012833 0.000008994 -0.000005075 -0.000005111 -0.000083682 -0.000004863 -0.000010893 -0.000071978 0.000084924 -0.000102251 -0.000010015 0.000018603 0.000027255 0.000012020 -0.000012543 0.000004051 -0.000013556 -0.000010182 -0.000002255 0.000000505 0.000000077 -0.000002762 0.000005930 -0.000000564 0.000002585 -0.000005339 -0.000001854 -0.000002211 0.000003036 0.000001050 0.000001607 0.000003829 -0.000003894 0.000010984 -0.000012538 -0.000005688 -0.000005445 0.000009231 -0.000001131 -0.000009322 -0.000017544 0.000007593 0.000000565 0.000002210 0.000000231 0.000004507 -0.000001300 -0.000015765 -0.000010796 0.000008061 -0.000002648 -0.000017786 -0.000001168 -0.000002841 -0.000007701 -0.000011497 -0.000002000 -0.000006929 0.000004157 0.000007098 353.09219999999976 AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000207051 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.09219999999976 0 1 AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11421.inp" -scrdir="/scratch/" chk=000207051-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207051 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 35 16 16 16 16 14 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 1 34.9688527 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 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 3 0 0 0 0 2 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 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| 0.000230 0.000046 0.144754 0.027508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.389472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2376.7708645849 286 660 286 95 95 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 0 353.09219999999976 AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588916 0.000000 4.128660 5.129662 0.000000 6.227637 6.182633 2.340463 0.000000 5.645527 5.867850 2.395433 3.501985 0.000000 4.084105 5.157304 2.980176 5.067964 2.340003 0.000000 3.006505 3.138099 2.609511 4.286380 4.270734 3.509584 0.000000 4.016212 3.343035 2.875693 3.761181 4.822780 4.643922 1.396505 0.000000 2.784557 2.813792 3.876086 5.687173 5.192117 3.844419 1.413841 2.509195 0.000000 4.898075 4.360706 2.419231 2.444995 4.415699 4.928766 2.483755 1.446017 3.817555 0.000000 1.824275 4.108312 4.518557 6.567553 5.808136 4.068628 2.462790 3.614227 1.425449 4.850612 0.000000 2.790966 4.658775 5.879306 7.955244 6.940220 4.963055 3.783334 4.887718 2.508766 6.195981 1.414414 0.000000 4.091896 1.819449 4.925891 6.522028 5.910417 4.588245 2.500239 3.255247 1.423201 4.580832 2.414872 2.843224 0.000000 4.685279 3.318023 4.296352 4.905155 6.214895 5.908727 2.451769 1.429141 2.964355 2.462271 4.026024 5.073114 3.324410 0.000000 4.096639 4.091332 6.582917 8.521098 7.472075 5.560967 4.267772 5.253008 2.855380 6.635327 2.412977 1.418027 2.432055 5.227019 0.000000 6.108771 5.112345 3.704234 2.856429 5.578250 6.327519 3.769714 2.479896 4.986847 1.427408 6.047947 7.344299 5.584487 2.812326 7.696508 0.000000 4.618927 2.771829 6.193500 7.903877 7.028183 5.408752 3.784175 4.594995 2.474623 5.960222 2.794688 2.468044 1.405209 4.488131 1.410516 6.934617 0.000000 5.923911 4.269114 5.105455 5.100051 7.060239 7.092258 3.738307 2.468430 4.364239 2.835643 5.401677 6.421665 4.615032 1.401272 6.524293 2.426568 5.726230 0.000000 3.106320 6.171380 6.829115 8.997649 7.854199 5.745267 5.022737 6.134915 3.895800 7.370922 2.563295 1.513937 4.357039 6.346130 2.552617 8.530844 3.855705 7.656424 0.000000 6.561644 5.091895 4.882389 4.255273 6.800146 7.286573 4.271550 2.875219 5.224936 2.471190 6.295223 7.459942 5.618773 2.454638 7.669677 1.400048 6.856366 1.420572 8.674157 0.000000 5.091286 5.172926 1.441768 1.251291 3.263699 4.286014 3.042666 2.599015 4.449206 1.474533 5.333611 6.721679 5.338661 3.860205 7.291400 2.447034 6.710585 4.304463 7.790337 3.762479 0.000000 4.922918 6.165843 1.453788 2.779437 1.469572 2.743072 3.879482 4.305924 4.982408 3.763465 5.465265 6.732032 5.981593 5.732594 7.475638 4.924840 7.161994 6.524359 7.545370 6.197918 2.483833 0.000000 5.179253 5.333160 2.992661 4.633502 1.418046 1.248474 4.034960 4.924500 4.595868 4.930046 5.092881 6.037958 5.182044 6.239975 6.487876 6.230211 6.118726 7.284817 6.929535 7.293880 4.088354 2.446212 0.000000 6.459334 5.567764 4.312216 5.594395 2.398909 2.473294 5.084999 5.916808 5.476726 5.942619 6.081185 6.844891 5.717772 7.122993 7.036363 7.141711 6.525615 8.126448 7.796415 8.145973 5.178622 3.759735 1.508236 0.000000 2.839513 3.898328 1.795753 3.850029 3.430254 2.710485 1.031694 2.062458 2.102083 2.631057 2.777740 4.136740 3.269368 3.344172 4.803982 4.043277 4.472742 4.521015 5.208442 4.816963 2.653701 2.937928 3.259989 4.490612 0.000000 4.500042 3.090421 4.965272 5.880643 6.782905 6.113412 2.675475 2.179233 2.622895 3.453991 3.550987 4.370535 2.757840 1.093558 4.390871 3.905682 3.697373 2.162662 5.651545 3.441623 4.764344 6.372002 6.593425 7.429284 3.677348 0.000000 4.961904 4.939459 7.651448 9.611543 8.442172 6.441363 5.362722 6.330046 3.950342 7.722210 3.409306 2.171763 3.422021 6.222174 1.094996 8.758170 2.169721 7.473472 2.750714 8.670721 8.384036 8.495285 7.382542 7.832777 5.880316 5.321625 0.000000 6.877978 6.017372 3.988123 2.465631 5.666027 6.775829 4.638062 3.455362 5.935349 2.159346 6.968349 8.303728 6.569269 3.906947 8.702307 1.095003 7.942638 3.431489 9.455674 2.176818 2.574828 4.984464 6.530551 7.413544 4.733851 5.000336 9.775166 0.000000 5.712215 2.877794 7.036413 8.610882 7.717848 6.189984 4.664159 5.336965 3.457342 6.663807 3.887997 3.458948 2.166640 5.093907 2.182436 7.536420 1.093440 6.203465 4.733648 7.358470 7.460645 7.984890 6.781701 6.984735 5.384301 4.286625 2.508429 8.541081 0.000000 6.597182 4.715712 6.176744 6.171920 8.116937 8.037091 4.608970 3.452411 5.000051 3.931469 5.961045 6.817819 5.066554 2.158605 6.795054 3.422459 5.996358 1.095943 8.022920 2.185278 5.400002 7.604131 8.274741 9.068405 5.468888 2.476255 7.651309 4.345366 6.359050 0.000000 2.978394 6.688416 6.991758 9.074607 8.281698 6.309569 5.229548 6.195612 4.244127 7.396784 2.880501 2.176091 4.879378 6.316987 3.297990 8.471675 4.518633 7.542085 1.105181 8.554748 7.876787 7.784858 7.500758 8.503291 5.435016 5.635975 3.537742 9.390841 5.430243 7.860622 0.000000 4.204758 6.632072 7.833254 9.993326 8.749601 6.577466 5.915095 7.005666 4.674180 8.299820 3.467823 2.165832 4.856552 7.098443 2.642169 9.430342 4.050934 8.388902 1.102532 9.489092 8.775146 8.540180 7.737552 8.470034 6.170439 6.302178 2.376642 10.388177 4.736762 8.661501 1.790616 0.000000 3.036785 6.626409 6.667090 8.933586 7.472364 5.279372 5.226453 6.452690 4.252899 7.567167 2.899674 2.172545 4.858840 6.883170 3.278564 8.818680 4.493857 8.227342 1.105385 9.125329 7.778645 7.186555 6.506632 7.389382 5.196023 6.315580 3.510867 9.670131 5.391704 8.706259 1.772404 1.790550 0.000000 7.592737 5.988261 5.841434 4.897092 7.703904 8.333311 5.365500 3.969207 6.294857 3.462029 7.353512 8.489013 6.623715 3.445947 8.661622 2.171774 7.821590 2.191209 9.689148 1.093993 4.618726 7.095397 8.280796 9.090379 5.895962 4.344197 9.635969 2.521089 8.259423 2.526799 9.526702 10.485822 10.171047 0.000000 4.444170 6.654229 2.045986 3.712460 2.122409 2.551176 4.131056 4.777491 5.058633 4.445020 5.249205 6.445850 6.177509 6.182832 7.340331 5.673206 7.234831 7.086448 7.062391 6.884022 3.305450 1.100216 2.646588 4.075880 3.107616 6.704916 8.313976 5.807502 8.132190 8.138116 7.272336 8.074244 6.583908 7.817190 0.000000 5.828252 6.933402 2.110842 2.351863 2.051082 3.801385 4.705123 4.872162 5.917659 4.026552 6.456615 7.761637 6.904124 6.261105 8.506064 4.947908 8.140642 6.859598 8.572102 6.309724 2.576110 1.099011 3.325914 4.446997 3.836745 7.022047 9.541708 4.764765 8.941581 7.954365 8.750697 9.585400 8.223143 7.092549 1.852801 0.000000 6.752556 4.894378 4.399853 5.423647 2.772814 3.080984 4.915167 5.584462 5.326337 5.609575 6.154573 6.933517 5.367734 6.685398 6.953646 6.701453 6.236215 7.604742 8.046045 7.621714 5.008845 4.115885 2.143245 1.105257 4.501473 7.012611 7.768651 6.993417 6.580594 8.507295 8.755195 8.688032 7.781605 8.524777 4.647418 4.739827 0.000000 7.312334 6.557411 4.819489 5.803561 2.557065 3.258159 5.987363 6.722166 6.497362 6.555609 7.087894 7.888309 6.789569 7.977965 8.126446 7.679795 7.625253 8.898757 8.784923 8.776349 5.612551 3.990023 2.160408 1.101880 5.318364 8.369637 8.918593 7.808572 8.075181 9.875406 9.467018 9.477879 8.314897 9.669254 4.330668 4.457165 1.779074 0.000000 6.523340 5.734996 5.057391 6.569175 3.335370 2.652146 5.460101 6.454240 5.581518 6.683394 6.025874 6.580595 5.709080 7.585797 6.699919 7.939762 6.297677 8.690241 7.441194 8.859496 6.037689 4.573448 2.146657 1.099490 4.924099 7.745374 7.383788 8.306219 6.707015 9.578437 8.246411 8.012076 6.983813 9.841316 4.694605 5.362589 1.794279 1.810029 0.000000 C17H15Cl2NO4 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 0 353.09219999999976 AuxInfo=1/0/N:19,24,20,18,16,14,15,17,22,12,23,10,13,8,11,9,21,2,1,7,6,4,5,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:39ClClOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s11;s2s9;s8;s12;s10;s13s15;s14;s12;s16s18;s3s4s10;s3s5;s5s6;s23;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2274479 0.1744364 0.1379536 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= 83983 LenC2= 14238 LenP2D= 43329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.54D-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= 280 280 280 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1930.68478982934 -1930.50718621958 0.177603609757 -1930.93071985976 -0.423533640178 -1931.03211234398 -0.101392484217 -1931.14476319556 -0.112650851582 -1931.15298758915 -0.008224393591 -1931.15455945968 -0.001571870532 -1931.15497639569 -0.000416936009 -1931.15504778517 -0.000071389474 -1931.15505228587 -0.000004500701 -1931.15510476591 -0.000052480039 -1931.15510485125 -0.000000085343 -1931.15510509833 -0.000000247083 -1931.15510553825 -0.000000439917 -1931.15510556897 -0.000000030716 -1931.15510557066 -0.000000001693 -1931.15510557112 -0.000000000460 -1931.15510557105 0.000000000070 -1931.15510557108 -0.000000000035 -1931.15510557 19 1.923765508537e+03 -9.300309074915e+03 3.068617596222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033910. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 7.87D+02 1.88D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.71D+02 3.06D+00. 117 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.23D+00 7.26D-02. 117 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 7.64D-04 1.91D-03. 102 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.67D-07 2.56D-05. 17 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.35D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.74D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.028 -27.981 225.031 10.347 18.834 183.243 597.894 -41.638 391.319 23.137 64.863 339.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4671.200S Thu Nov 9 14:47:53 2017 -100.71190 -100.71107 -18.81944 -18.81865 -18.77768 -18.76549 -14.02724 -10.04606 -10.03601 -10.01804 -9.97824 -9.97699 -9.97672 -9.96941 -9.94152 -9.92985 -9.92735 -9.92668 -9.91700 -9.91587 -9.91251 -9.90802 -9.90420 -9.90362 -9.19082 -9.19003 -7.01657 -7.01596 -7.00302 -7.00236 -7.00211 -7.00148 -1.03434 -1.00599 -0.95352 -0.93183 -0.88585 -0.82196 -0.79802 -0.77707 -0.75896 -0.71933 -0.70975 -0.69975 -0.68982 -0.66483 -0.65351 -0.62713 -0.59241 -0.58317 -0.55962 -0.54644 -0.53395 -0.51323 -0.49215 -0.48728 -0.47133 -0.45669 -0.44902 -0.44835 -0.43460 -0.42450 -0.41847 -0.41208 -0.40601 -0.39795 -0.39524 -0.39020 -0.38786 -0.38723 -0.38372 -0.37051 -0.36616 -0.35496 -0.35282 -0.34813 -0.34381 -0.33751 -0.33088 -0.32661 -0.31725 -0.31162 -0.30530 -0.28803 -0.28338 -0.28205 -0.27785 -0.27274 -0.27041 -0.24429 -0.23983 -0.23831 -0.23205 -0.22289 -0.18482 -0.08760 -0.06331 -0.05974 -0.05679 -0.04092 -0.02653 0.00174 0.00275 0.05045 0.05783 0.07457 0.08641 0.09398 0.10011 0.10631 0.10801 0.11209 0.12437 0.12615 0.13105 0.13487 0.13929 0.14101 0.14954 0.15095 0.15434 0.16067 0.16563 0.16979 0.17452 0.17960 0.19689 0.19902 0.20105 0.21288 0.21860 0.22214 0.23027 0.23324 0.23830 0.24565 0.25259 0.25479 0.25893 0.26439 0.27230 0.27530 0.27778 0.28563 0.28992 0.29529 0.30020 0.30408 0.31763 0.32904 0.33592 0.34089 0.34528 0.34685 0.35395 0.35905 0.36295 0.36655 0.37714 0.37928 0.38484 0.38695 0.38934 0.39074 0.39716 0.40224 0.40922 0.41083 0.41707 0.42746 0.43483 0.44506 0.45312 0.46089 0.46612 0.47951 0.48331 0.48898 0.50713 0.52219 0.53215 0.53267 0.53544 0.54703 0.55984 0.57413 0.58251 0.60164 0.60417 0.61248 0.62265 0.63126 0.64158 0.65186 0.66268 0.66684 0.67943 0.69263 0.70345 0.71163 0.72535 0.74260 0.74725 0.75627 0.76647 0.77519 0.78469 0.79691 0.80690 0.81102 0.85149 0.85681 0.87585 0.89131 0.89602 0.90533 0.91257 0.92037 0.92612 0.95015 0.95229 0.96001 0.96987 0.98747 1.00634 1.02606 1.05067 1.05489 1.06005 1.06860 1.07891 1.08537 1.10664 1.12867 1.13260 1.13968 1.15617 1.16555 1.18953 1.20532 1.22902 1.24968 1.26118 1.28656 1.31016 1.32469 1.33517 1.39502 1.48331 1.55305 1.61975 1.64363 1.70390 1.77938 5.88112 5.89460 5.90202 5.91242 5.93470 5.94523 8.84139 8.87725 22.25137 22.31698 22.35006 22.45820 22.49825 22.54639 22.55925 22.57373 22.59816 22.60296 22.61640 22.65412 22.66071 22.67355 22.70034 22.77232 22.77514 31.56657 41.47552 41.49720 41.52241 41.54985 217.74678 217.78992 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 Cl O O O O N 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 H -0.025343 -0.018384 -0.342606 -0.246279 -0.240347 -0.241316 -0.484985 0.313604 0.620703 0.072506 -0.515242 0.562214 -0.322982 -0.338313 -0.439482 -0.318357 -0.229562 -0.218297 -0.802939 -0.262211 0.221878 -0.213366 0.321133 -0.745097 0.408092 0.256863 0.243410 0.266706 0.257157 0.228416 0.248087 0.222770 0.251668 0.234321 0.251279 0.265043 0.260016 0.252409 0.246832 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C -0.025343 -0.018384 -0.342606 -0.246279 -0.240347 -0.241316 -0.076893 0.313604 0.620703 0.072506 -0.515242 0.562214 -0.322982 -0.081450 -0.196072 -0.051651 0.027595 0.010119 -0.080414 -0.027890 0.221878 0.302955 0.321133 0.014160 0.00000 1.32798997e+00 -3.88117671e-01 3.75554484e-01 2.97028137e+02 -2.79814739e+01 2.25031331e+02 1.03465701e+01 1.88340569e+01 1.83243472e+02 -6.1658 -0.0005 0.0001 0.0010 3.2332 5.6670 13.9113 18.6738 31.9506 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 13.8335 18.6633 31.9310 42.6963 44.8154 49.5299 61.5461 71.4431 90.3480 113.8694 120.2250 126.7465 133.6941 151.0174 181.1224 207.8401 232.7893 254.5027 261.3842 270.1357 300.5874 307.8694 315.6079 340.4551 368.4520 395.9053 414.5992 430.8999 469.9365 490.2034 516.3960 517.3763 527.4787 556.0244 568.0272 591.4391 630.2021 638.2311 653.7816 676.9325 680.7363 708.5623 721.5573 751.2782 762.0168 768.2416 775.7018 787.7285 805.1230 841.0048 872.0298 904.8436 937.8276 939.3873 959.0083 972.7840 978.6300 990.7052 1020.3930 1033.7783 1044.1128 1047.4693 1052.2786 1054.5998 1096.2363 1114.5075 1150.1407 1176.8787 1187.4565 1215.4443 1225.2871 1250.8992 1263.3586 1283.4590 1325.8636 1337.0683 1367.5088 1373.0659 1385.6742 1394.8442 1402.5329 1434.1501 1445.5828 1450.9881 1452.1406 1452.4325 1460.3656 1467.7998 1473.4905 1512.4487 1567.1035 1583.8727 1588.7716 1619.5171 1641.3399 1664.3615 2986.8519 3008.0128 3066.9400 3067.0017 3096.7589 3099.2888 3134.0054 3145.0317 3145.3022 3149.6040 3158.7175 3163.0310 3173.8669 3174.8905 3361.8472 7.0590 5.7303 6.1444 7.1883 1.9056 6.5793 2.1265 4.1526 8.0244 2.5608 1.4425 3.7854 5.9630 5.6524 10.6789 7.3853 9.4753 4.0846 5.0503 5.3998 4.5144 4.1553 4.9902 5.9667 8.3410 3.6804 6.1074 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