Gaussian 09 GINC-KIMIK2026 CBGUSER 000227302 EM64L-G09RevD.01 8-Jan-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 349.1250999999998 0 1 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4804.inp" -scrdir="/scratch/" chk=000227302.chk nprocshared=4 mem=7500MB #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 000227302 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 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 3 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 16 21 4 5 8 9 22 33 22 11 25 10 23 24 12 13 14 15 16 26 17 27 19 28 20 29 21 21 30 19 20 22 31 32 1.729 1.7287 1.451 1.4495 1.7223 1.7789 1.3613 0.9809 1.2354 1.4278 1.0289 1.4976 1.0944 1.0939 1.3917 1.3918 1.395 1.3949 1.395 1.0876 1.3947 1.0867 1.3947 1.0869 1.3949 1.087 1.3949 1.3948 1.0872 1.3948 1.3949 1.4543 1.0868 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 22 3 3 11 3 3 3 10 10 23 9 9 12 8 8 14 10 10 16 10 10 17 11 11 19 11 11 20 1 1 12 13 13 21 19 19 20 14 14 18 15 15 18 2 2 16 6 6 7 3 3 3 3 3 3 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 9 8 9 9 33 11 25 25 10 23 24 23 24 24 12 13 13 14 15 15 16 26 26 17 27 27 19 28 28 20 29 29 12 21 21 21 30 30 20 22 22 18 31 31 18 32 32 16 17 17 7 18 18 120.5603 108.4236 106.8604 110.9434 107.8666 100.1718 111.8379 118.1959 115.0671 113.8964 107.7286 108.6929 108.9806 111.5726 110.9095 108.8943 119.7709 119.7822 120.4469 120.0078 119.999 119.9931 119.776 119.9468 120.2771 119.7818 120.8971 119.3211 120.0002 120.6171 119.3826 120.0028 120.8423 119.1503 117.8102 122.2003 119.9894 119.9961 119.0163 120.9875 120.0007 120.006 119.9933 120.0066 118.8568 121.1366 119.9966 117.5685 122.4347 122.1771 117.8131 120.0098 122.1009 112.4798 125.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 4 4 4 5 5 5 8 8 8 33 33 3 3 25 25 3 3 23 23 24 24 9 9 13 13 9 9 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 11 11 28 28 11 11 29 29 1 1 12 12 13 13 30 30 20 20 22 22 19 19 22 22 19 19 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 22 22 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 11 25 11 25 11 25 10 23 24 10 23 24 10 23 24 7 18 14 15 14 15 12 13 12 13 12 13 16 26 16 26 17 27 17 27 19 28 19 28 20 29 20 29 1 21 1 21 21 30 21 30 18 31 18 31 18 32 18 32 2 17 2 17 2 16 2 16 14 31 14 31 15 32 15 32 6 7 6 7 -169.035 51.6618 -34.5023 -173.8055 79.2273 -60.0759 67.0564 -53.9861 -172.5334 -63.9311 175.0264 56.479 -179.9962 58.9613 -59.586 -0.0283 -179.9637 -109.3636 70.5586 30.3944 -149.6834 90.0842 -89.9962 -150.6924 29.2272 -29.1037 150.8159 179.9149 -0.044 -0.0042 -179.9631 -179.9142 -0.0031 0.0049 179.916 179.9337 0.0232 0.0114 -179.8991 -179.9331 0.8616 -0.0109 -179.2162 179.8692 -0.0053 -0.172 179.9535 0.0039 179.9881 -179.9086 0.0756 -0.0078 -179.987 179.9038 -0.0754 0.0067 -179.82 179.2255 -0.6012 0.1002 -179.8548 179.9691 0.014 -179.9703 -0.0133 0.0458 -179.9972 0.0036 179.9823 179.9324 -0.0889 -0.0031 179.8149 -179.9319 -0.1139 179.9381 0.0052 -0.1331 179.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 13861 NPrTT= 69127 LenC2= 10947 LenP2D= 33590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00173 0.00350 0.00773 0.01271 0.01656 0.01826 0.01872 0.01959 0.02097 0.02138 0.02156 0.02157 0.02158 0.02160 0.02165 0.02174 0.02179 0.02181 0.02207 0.02243 0.02288 0.02332 0.02513 0.02870 0.04371 0.04849 0.05930 0.06193 0.07188 0.07748 0.08284 0.10729 0.11644 0.12230 0.13048 0.13184 0.15528 0.15928 0.15984 0.16030 0.16050 0.16055 0.16147 0.16628 0.17169 0.20400 0.21899 0.22466 0.22826 0.23382 0.23500 0.24144 0.24636 0.24927 0.24966 0.25013 0.25328 0.26253 0.27048 0.27383 0.30663 0.32568 0.33946 0.34319 0.34805 0.35121 0.35152 0.35192 0.35208 0.35258 0.35392 0.35998 0.37944 0.40118 0.42381 0.42448 0.42593 0.42908 0.44231 0.45291 0.46423 0.46461 0.46715 0.46986 0.47581 0.48110 0.48468 0.50539 0.51414 0.58383 0.66603 1.04622 RFO step: Lambda=-2.00885097D-07. 1 2 3 0.00283327 0.00000490 0.00000000 0.00000266 0.00000176 0.00000176 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 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 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 3.41545 3.41067 3.08158 3.07106 3.83432 3.79214 2.65481 1.87929 2.37313 2.67780 1.96702 2.80276 2.07728 2.07645 2.68304 2.68547 2.69919 2.69353 2.65789 2.06776 2.65898 2.06840 2.65052 2.07277 2.65215 2.06625 2.67128 2.66847 2.06628 2.68505 2.68526 2.80515 2.06850 2.06551 2.12185 1.89314 1.89388 1.90878 1.89551 1.70473 1.89704 2.00760 1.74507 1.95232 1.91675 1.75622 1.75412 2.01695 2.02682 1.95205 2.09572 2.10503 2.08225 2.11494 2.08275 2.08442 2.09742 2.10343 2.08229 2.10089 2.09491 2.08731 2.09813 2.08720 2.09780 2.09629 2.08319 2.10370 2.07096 2.11535 2.09688 2.09303 2.10890 2.08126 2.09119 2.06114 2.13085 2.09654 2.11495 2.07154 2.09911 2.10491 2.07914 2.11633 2.07108 2.09578 2.12210 1.96491 2.19618 -1.97671 0.11703 0.37300 2.46675 2.34290 -1.84654 1.13957 -0.99488 -2.99891 -1.20007 2.94865 0.94463 3.10255 0.96809 -1.03593 -0.00624 3.13553 1.99979 -1.19196 0.02458 3.11601 1.58529 -1.53570 -2.72685 0.43534 -0.38900 2.77319 -3.13843 -0.00620 -0.01717 3.11506 3.13506 0.00666 0.01391 -3.11449 3.05320 -0.07775 -0.03818 3.11405 -3.07872 0.06049 0.01360 -3.13038 -3.13373 0.00833 0.01712 -3.12401 -0.00178 -3.13985 3.12668 -0.01139 0.03589 -3.12432 -3.11641 0.00656 0.01305 -3.13703 -3.12613 0.00698 0.00327 -3.13715 -3.13880 0.00397 3.13550 -0.00724 -0.00955 3.13089 -0.00905 -3.13249 3.12717 0.00374 -0.01557 3.13439 3.13161 -0.00161 -3.13606 0.00572 0.00003 -3.14137 -0.00005 -0.00006 0.00009 0.00011 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00008 -0.00008 0.00001 0.00007 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00010 0.00008 -0.00008 0.00036 -0.00005 -0.00002 -0.00001 0.00011 0.00007 0.00008 0.00001 -0.00002 -0.00012 0.00009 -0.00013 0.00004 0.00010 -0.00001 -0.00004 0.00002 0.00015 -0.00003 -0.00003 0.00002 -0.00006 0.00008 -0.00001 -0.00016 0.00018 0.00008 0.00003 0.00002 -0.00021 0.00033 -0.00014 -0.00006 0.00052 -0.00053 0.00013 0.00049 0.00009 0.00032 0.00014 -0.00025 0.00001 -0.00018 0.00003 0.00023 0.00010 -0.00015 0.00006 0.00022 -0.00028 0.00006 -0.00005 0.00006 0.00000 -0.00001 -0.00004 0.00005 -0.00009 0.00023 -0.00014 0.00000 -0.00005 0.00005 -0.00007 0.00004 0.00003 -0.00004 -0.00007 0.00010 -0.00008 0.00014 -0.00006 0.00011 -0.00038 0.00027 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00016 -0.00010 -0.00005 0.00264 0.00332 0.00256 0.00324 0.00291 0.00359 0.00061 0.00090 0.00072 0.00060 0.00088 0.00070 0.00072 0.00100 0.00082 -0.00006 0.00001 0.00075 0.00075 0.00008 0.00008 -0.00029 -0.00063 -0.00062 -0.00096 -0.00042 -0.00076 -0.00030 -0.00023 0.00003 0.00010 0.00031 0.00018 -0.00003 -0.00016 0.00006 -0.00030 0.00006 -0.00030 0.00005 -0.00064 0.00006 -0.00063 0.00021 -0.00002 0.00014 -0.00009 0.00001 -0.00006 0.00014 0.00007 -0.00010 0.00009 0.00026 0.00046 -0.00014 -0.00007 0.00056 0.00063 -0.00010 -0.00024 0.00014 0.00000 -0.00013 0.00000 -0.00006 0.00008 0.00002 -0.00016 0.00024 0.00006 0.00010 0.00003 -0.00013 -0.00019 -0.00025 -0.00018 -0.00004 0.00003 -0.00011 -0.00013 0.00007 0.00014 0.00043 -0.00027 0.00005 0.00001 0.00001 -0.00018 0.00004 -0.00005 -0.00002 -0.00003 0.00005 -0.00005 0.00000 0.00010 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00009 -0.00002 0.00001 0.00000 -0.00003 -0.00007 -0.00001 -0.00002 -0.00020 0.00015 0.00019 -0.00003 0.00024 -0.00039 -0.00004 -0.00012 -0.00016 -0.00002 0.00020 0.00001 -0.00008 0.00001 -0.00006 -0.00006 -0.00001 0.00007 -0.00006 0.00012 -0.00004 -0.00006 0.00009 -0.00002 -0.00008 -0.00001 0.00002 -0.00002 -0.00003 0.00006 -0.00004 0.00005 -0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00008 0.00001 -0.00009 -0.00005 0.00002 0.00003 0.00008 -0.00006 -0.00002 0.00000 -0.00002 0.00002 0.00008 -0.00002 -0.00006 -0.00013 0.00007 0.00006 0.00092 0.00074 0.00075 0.00057 0.00084 0.00066 0.00034 0.00023 0.00032 0.00027 0.00015 0.00024 0.00039 0.00028 0.00037 -0.00002 0.00009 -0.00005 0.00029 0.00025 0.00058 -0.00124 -0.00099 -0.00108 -0.00084 -0.00124 -0.00100 0.00026 0.00009 0.00002 -0.00014 -0.00018 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0.00004 -0.00005 0.00001 -0.00012 0.00016 -0.00004 0.00019 -0.00044 0.00025 -0.00001 0.00000 0.00000 0.00010 -0.00005 -0.00004 0.00003 -0.00004 0.00000 0.00355 0.00405 0.00332 0.00382 0.00375 0.00425 0.00096 0.00113 0.00103 0.00086 0.00103 0.00094 0.00111 0.00128 0.00119 -0.00008 0.00009 0.00069 0.00103 0.00033 0.00067 -0.00153 -0.00163 -0.00169 -0.00179 -0.00166 -0.00176 -0.00004 -0.00014 0.00006 -0.00004 0.00012 0.00008 0.00002 -0.00002 0.00014 0.00044 -0.00019 0.00011 -0.00039 -0.00059 -0.00004 -0.00024 0.00004 -0.00006 0.00014 0.00003 -0.00010 -0.00002 -0.00006 0.00002 0.00032 0.00018 0.00003 -0.00011 0.00014 0.00009 0.00035 0.00029 -0.00021 -0.00012 -0.00011 -0.00002 0.00018 0.00010 0.00011 0.00002 -0.00022 -0.00008 -0.00015 -0.00001 -0.00001 0.00004 -0.00009 -0.00003 -0.00050 -0.00032 -0.00042 -0.00024 3.41533 3.41051 3.08176 3.07128 3.83467 3.79223 2.65481 1.87928 2.37313 2.67772 1.96713 2.80279 2.07727 2.07640 2.68297 2.68551 2.69905 2.69368 2.65796 2.06776 2.65895 2.06841 2.65066 2.07274 2.65209 2.06627 2.67131 2.66853 2.06627 2.68489 2.68541 2.80516 2.06853 2.06551 2.12143 1.89362 1.89392 1.90870 1.89629 1.70382 1.89713 2.00797 1.74501 1.95262 1.91709 1.75598 1.75405 2.01678 2.02678 1.95222 2.09580 2.10495 2.08225 2.11528 2.08243 2.08441 2.09746 2.10347 2.08221 2.10087 2.09490 2.08734 2.09802 2.08750 2.09762 2.09634 2.08314 2.10370 2.07092 2.11540 2.09686 2.09307 2.10885 2.08127 2.09106 2.06129 2.13081 2.09673 2.11451 2.07179 2.09910 2.10491 2.07914 2.11643 2.07102 2.09573 2.12213 1.96487 2.19618 -1.97316 0.12109 0.37632 2.47056 2.34665 -1.84230 1.14053 -0.99376 -2.99787 -1.19921 2.94968 0.94557 3.10366 0.96938 -1.03474 -0.00632 3.13562 2.00049 -1.19093 0.02490 3.11667 1.58377 -1.53733 -2.72854 0.43355 -0.39065 2.77144 -3.13847 -0.00634 -0.01711 3.11502 3.13519 0.00674 0.01394 -3.11451 3.05334 -0.07731 -0.03837 3.11416 -3.07911 0.05990 0.01356 -3.13062 -3.13368 0.00827 0.01725 -3.12398 -0.00188 -3.13987 3.12663 -0.01137 0.03621 -3.12413 -3.11638 0.00645 0.01320 -3.13694 -3.12578 0.00727 0.00305 -3.13727 -3.13891 0.00395 3.13568 -0.00714 -0.00945 3.13091 -0.00927 -3.13257 3.12702 0.00373 -0.01558 3.13443 3.13152 -0.00165 -3.13656 0.00541 -0.00039 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000022 0.009779 0.002834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.693859e-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 1 2 3 3 3 3 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 16 21 4 5 8 9 22 33 22 11 25 10 23 24 12 13 14 15 16 26 17 27 19 28 20 29 21 21 30 19 20 22 31 32 1.8074 1.8048 1.6307 1.6251 2.029 2.0067 1.4049 0.9945 1.2558 1.417 1.0409 1.4832 1.0992 1.0988 1.4198 1.4211 1.4283 1.4254 1.4065 1.0942 1.4071 1.0946 1.4026 1.0969 1.4035 1.0934 1.4136 1.4121 1.0934 1.4209 1.421 1.4844 1.0946 1.093 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 22 3 3 11 3 3 3 10 10 23 9 9 12 8 8 14 10 10 16 10 10 17 11 11 19 11 11 20 1 1 12 13 13 21 19 19 20 14 14 18 15 15 18 2 2 16 6 6 7 3 3 3 3 3 3 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 9 8 9 9 33 11 25 25 10 23 24 23 24 24 12 13 13 14 15 15 16 26 26 17 27 27 19 28 28 20 29 29 12 21 21 21 30 30 20 22 22 18 31 31 18 32 32 16 17 17 7 18 18 121.5732 108.4688 108.5112 109.3652 108.605 97.674 108.6925 115.027 99.9849 111.8599 109.8215 100.624 100.5037 115.5628 116.128 111.844 120.0757 120.6096 119.3043 121.1771 119.3326 119.4285 120.1735 120.5178 119.3066 120.3721 120.0297 119.5939 120.2142 119.5876 120.1954 120.1087 119.3582 120.533 118.6573 121.2004 120.1423 119.9215 120.831 119.2472 119.8162 118.0945 122.0886 120.1231 121.1779 118.6906 120.27 120.6025 119.1257 121.2569 118.6639 120.0791 121.5873 112.581 125.8316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 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 4 4 5 5 9 9 4 4 4 5 5 5 8 8 8 33 33 3 3 25 25 3 3 23 23 24 24 9 9 13 13 9 9 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 11 11 28 28 11 11 29 29 1 1 12 12 13 13 30 30 20 20 22 22 19 19 22 22 19 19 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 22 22 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 11 25 11 25 11 25 10 23 24 10 23 24 10 23 24 7 18 14 15 14 15 12 13 12 13 12 13 16 26 16 26 17 27 17 27 19 28 19 28 20 29 20 29 1 21 1 21 21 30 21 30 18 31 18 31 18 32 18 32 2 17 2 17 2 16 2 16 14 31 14 31 15 32 15 32 6 7 6 -113.2573 6.7055 21.3714 141.3342 134.2381 -105.7991 65.2928 -57.0027 -171.8247 -68.7591 168.9454 54.1234 177.7631 55.4677 -59.3543 -0.3577 179.6527 114.5797 -68.2943 1.4081 178.5341 90.8306 -87.9891 -156.2369 24.9434 -22.2879 158.8923 -179.8189 -0.3554 -0.9837 178.4798 179.6259 0.3816 0.7971 -178.4471 174.9355 -4.4547 -2.1878 178.422 -176.3976 3.4656 0.7792 -179.3576 -179.5492 0.4773 0.9808 -178.9926 -0.1018 -179.9002 179.1457 -0.6527 2.0563 -179.0103 -178.5573 0.3761 0.7478 -179.7387 -179.1138 0.3997 0.1871 -179.7455 -179.8402 0.2272 179.6509 -0.4147 -0.5475 179.3868 -0.5186 -179.4783 179.1738 0.214 -0.8922 179.5872 179.4281 -0.0925 -179.683 0.328 0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.1250999999998 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236861 0.000000 5.890332 6.767371 0.000000 6.473062 6.676933 1.451009 0.000000 5.264573 6.658654 1.449497 2.518973 0.000000 9.753632 12.344855 7.189353 8.507889 6.616519 0.000000 10.013329 12.482738 7.495978 8.843221 7.263038 2.273077 0.000000 7.330318 8.388088 1.722271 2.578999 2.617621 6.318717 6.466752 0.000000 5.173741 6.008826 1.778918 2.601402 2.616829 7.609963 7.460953 2.685684 0.000000 3.982561 4.511322 2.651403 3.077682 3.064166 8.632067 8.585123 4.023942 1.497624 0.000000 7.518360 9.063403 2.707094 3.877289 3.017530 4.927765 5.061278 1.427751 3.342941 4.697299 0.000000 2.680666 4.026605 3.433846 4.097514 3.247706 8.437167 8.510832 4.828252 2.499914 1.391717 5.203654 0.000000 4.517995 3.986648 3.433141 3.256278 4.065502 9.955427 9.877511 4.827996 2.500141 1.391815 5.748954 2.416018 0.000000 7.903983 9.534950 3.690257 4.867900 4.111040 4.756127 4.267297 2.444732 3.700603 5.112570 1.395008 5.600788 6.191746 0.000000 7.691977 9.526246 3.343646 4.521125 3.064149 4.067323 4.803658 2.444515 4.289922 5.440624 1.394883 5.686382 6.569032 2.416033 0.000000 1.728974 2.739081 4.621851 5.028035 4.345842 9.623719 9.756837 6.135540 3.781844 2.410651 6.571809 1.395013 2.789804 6.994488 6.981070 0.000000 4.027061 2.680332 4.621137 4.369559 4.986567 10.978976 10.969210 6.135118 3.781794 2.410568 7.011301 2.789837 1.394736 7.475873 7.716864 2.416133 0.000000 8.585116 10.811744 5.254449 6.570462 5.026141 2.341388 2.392455 4.217528 5.537997 6.729287 2.789778 6.795167 7.989184 2.415868 2.416001 8.108725 9.132429 0.000000 8.429846 10.406201 4.874165 6.145226 4.997801 3.636059 2.874848 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22403 0.97461 1.00956 1.09225 0.91951 1.80403 1.78470 1.79982 0.22667 0.22832 0.22759 0.94598 0.69917 0.88594 0.93779 0.56543 0.89809 0.74382 1.22403 0.97456 1.00968 1.09175 0.91875 1.78526 1.80145 1.80185 0.22823 0.22692 0.22743 0.70696 0.91267 0.91161 0.56804 0.88928 0.93900 0.74092 1.22755 0.97496 1.00689 1.15592 0.38568 1.79804 1.80031 1.80061 0.20881 0.20744 0.20831 0.72390 0.75687 0.75366 0.43829 0.24841 0.37838 1.13255 0.85902 0.95966 1.02080 1.10633 1.06137 1.23603 0.36581 0.34069 0.45860 1.13256 0.85900 0.96122 1.02204 1.21454 1.08475 1.10377 0.43765 0.35896 0.35924 1.13227 0.85947 0.94879 0.87223 1.14843 1.18230 1.15093 0.36777 0.40880 0.35745 1.13249 0.85920 0.97283 0.84918 1.14648 1.11203 1.13433 0.37036 0.37201 0.29636 1.15925 0.83093 0.81485 0.86186 0.92349 1.04390 1.12546 0.17482 0.29977 0.43717 1.17412 0.81396 0.71602 0.81576 0.92688 0.94867 0.87189 0.18173 0.28310 0.14292 1.17430 0.81395 0.75164 0.34836 0.89251 0.90987 0.82430 -0.19126 -0.17839 0.15509 1.17437 0.81402 0.76389 0.32227 0.81044 0.81280 0.96283 0.05935 0.03345 -0.21017 1.17433 0.81394 0.75316 0.52789 0.93142 0.91315 0.79380 0.10253 0.09752 0.19762 1.17435 0.81402 0.75587 0.52841 0.91745 0.92911 0.78756 -0.00221 0.19776 0.23780 1.17433 0.81403 0.75107 0.52840 0.87955 0.83977 0.92631 0.14753 0.20570 0.11524 1.17435 0.81399 0.75645 0.52938 0.85176 0.83947 0.94302 0.10205 0.16331 0.14476 1.17433 0.81390 0.74473 0.63076 0.95520 0.80856 0.84585 -0.05135 -0.02649 0.20850 1.17435 0.81404 0.75471 0.50022 0.95313 0.89203 0.78799 0.13114 -0.00351 0.19017 1.17426 0.81393 0.75867 0.40054 0.86448 0.84873 0.94240 0.06027 0.10786 -0.23109 1.17436 0.81398 0.75535 0.54942 0.84908 0.81906 0.95739 0.13307 0.15891 0.14885 1.17437 0.81397 0.75625 0.55873 0.85386 0.81574 0.95533 0.11051 0.14446 0.13512 1.17434 0.81391 0.74611 0.63950 0.82055 0.92784 0.85837 -0.09450 0.03677 0.21490 1.17453 0.81386 0.80900 0.16962 0.85583 0.82297 0.81059 0.15682 0.16090 0.10384 0.50732 0.21260 0.50624 0.19481 0.48447 0.18977 0.51287 0.21551 0.51712 0.22865 0.51848 0.24259 0.51314 0.21391 0.51378 0.22189 0.51359 0.20904 0.51360 0.20117 0.47567 0.13391 -1.6483 1.2090 -3.5518 4.0980 -153.7188 -152.0853 -148.2388 5.2653 -17.8523 -14.4959 -2.3712 -0.7377 3.1089 5.2653 -17.8523 -14.4959 -258.0361 22.4137 -30.2374 -108.4649 33.6747 57.1120 -83.2670 28.4253 -22.6322 21.7357 -12931.6977 -2448.6584 -748.7686 874.6028 -709.7139 435.8678 -71.7082 -82.5303 31.4948 -2536.5402 -2389.4891 -527.1394 -248.7459 -132.1343 99.2491 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 0 349.1250999999998 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286362 0.000000 6.178465 7.050246 0.000000 6.858253 7.004483 1.630702 0.000000 5.635049 7.084715 1.625135 2.841721 0.000000 11.281044 13.550198 7.439550 8.569103 6.689939 0.000000 12.559661 14.422987 7.769945 8.548258 7.341512 2.323555 0.000000 7.840895 8.898064 2.029037 2.978680 2.990794 6.430559 6.529040 0.000000 5.280364 6.117681 2.006715 2.960401 2.957850 8.610916 9.217366 3.038311 0.000000 4.103248 4.634547 2.871430 3.420422 3.454194 9.684830 10.389141 4.396504 1.483156 0.000000 8.486284 9.869005 2.925346 3.937118 3.219491 5.052834 5.136285 1.417030 4.190005 5.481858 0.000000 2.771832 4.117562 3.661576 4.441014 3.618496 9.714006 10.690988 5.243058 2.515195 1.419804 6.097066 0.000000 4.629655 4.091009 3.637819 3.545031 4.457147 10.869566 11.387351 5.199152 2.523025 1.421087 6.407849 2.451615 0.000000 9.776908 11.016792 3.978943 4.579476 4.291346 4.850514 4.299828 2.478660 5.447413 6.712421 1.428348 7.400069 7.499240 0.000000 8.092787 9.922939 3.475205 4.815260 3.178393 4.183734 4.888881 2.453264 4.473908 5.670613 1.425357 5.971604 6.814416 2.464235 0.000000 1.807379 2.811281 4.844027 5.344625 4.707087 10.909260 11.920629 6.567079 3.805775 2.449793 7.421176 1.406496 2.822460 8.682988 7.295089 0.000000 4.124333 2.774253 4.826494 4.627929 5.377458 11.948030 12.547454 6.532840 3.813298 2.453847 7.678457 2.827598 1.407073 8.767417 7.999038 2.448084 0.000000 10.293400 12.131727 5.475925 6.454385 5.094124 2.403897 2.441951 4.250013 6.807279 7.994847 2.834813 8.309280 9.041797 2.446720 2.449374 9.578402 10.219222 0.000000 10.607392 12.090698 5.148271 5.832785 5.121521 3.709157 2.898278 3.753715 6.628535 7.866027 2.454343 8.402893 8.743862 1.402594 2.835052 9.677558 9.974305 1.420866 0.000000 9.070275 11.093342 4.760639 6.008059 4.217598 2.780311 3.712780 3.737165 5.853706 6.993650 2.451192 7.171155 8.158491 2.831400 1.403460 8.446893 9.298642 1.420981 2.458829 0.000000 2.812802 1.804847 5.332199 5.426063 5.485393 11.968776 12.795739 7.124034 4.313098 2.829968 8.124154 2.444010 2.440507 9.300210 8.210381 1.413582 1.412096 10.463491 10.399275 9.428882 0.000000 11.435571 13.422075 6.906569 7.857184 6.380321 1.404867 1.255806 5.733679 8.246992 9.398287 4.318676 9.619818 10.472736 3.786505 3.822098 10.854839 11.615951 1.484423 2.491766 2.542397 11.792875 0.000000 6.199630 6.664282 2.459393 3.029166 3.774529 9.043417 9.450417 2.983245 1.099247 2.194331 4.321243 3.441904 2.732762 5.451964 4.860084 4.620186 4.122555 7.084555 6.731593 6.263447 4.892340 8.556685 0.000000 5.315920 6.678964 2.457281 3.780221 3.002920 7.986811 8.801314 3.022649 1.098811 2.200570 3.951736 2.722957 3.458318 5.326612 3.932753 4.114837 4.635967 6.360810 6.376537 5.270561 4.896903 7.754530 1.820597 0.000000 8.478751 9.196649 2.435750 2.779458 3.661922 7.058857 6.836735 1.040904 3.500586 4.789767 2.046912 5.816310 5.337342 2.557020 3.337920 7.073096 6.685946 4.745556 3.951552 4.495662 7.449916 6.198990 3.180420 3.735965 0.000000 2.879119 4.975057 3.726603 4.832917 3.350087 8.939790 10.094392 5.097362 2.740016 2.188827 5.752754 1.094212 3.448762 7.109978 5.388422 2.163831 3.921633 7.724326 7.985165 6.494970 3.430735 8.968562 3.775372 2.517969 5.831192 0.000000 5.724084 4.941870 3.676443 3.252669 4.817272 11.047624 11.360135 5.007050 2.743845 2.185036 6.315931 3.445620 1.094552 7.283418 6.934215 3.916902 2.167733 9.061871 8.602945 8.304665 3.430190 10.523378 2.532139 3.789990 4.940036 4.358546 0.000000 10.235446 11.165387 4.167672 4.389401 4.776663 5.830681 4.968310 2.717123 5.664564 6.906302 2.188701 7.756224 7.506304 1.096861 3.456676 9.000649 8.786315 3.442865 2.172074 3.928108 9.464821 4.662701 5.500777 5.728909 2.348324 7.610515 7.141883 0.000000 7.186941 9.180811 3.279613 4.819480 2.858791 4.830846 5.851550 2.671370 3.873681 4.991247 2.180678 5.141192 6.248861 3.452472 1.093412 6.471189 7.381383 3.444027 3.928391 2.173584 7.478264 4.712432 4.408989 3.159365 3.691305 4.462625 6.499906 4.356252 0.000000 4.980297 2.881702 5.611282 5.142247 6.273352 12.879150 13.363126 7.279350 4.700557 3.449864 8.474460 3.920893 2.180011 9.480188 8.907588 3.433407 1.093426 11.070143 10.728977 10.218622 2.167567 12.480100 4.837551 5.596195 7.305114 5.014823 2.508061 9.394994 8.349944 0.000000 11.622565 13.007866 6.044899 6.538119 6.069587 4.049447 2.562249 4.653069 7.594216 8.824416 3.455106 9.410985 9.625277 2.180610 3.929369 10.665547 10.854317 2.170333 1.094605 3.442013 11.333025 2.668383 7.631315 7.404892 4.672815 9.031842 9.416267 2.520968 5.022756 11.558667 0.000000 9.037812 11.327793 5.450600 6.806827 4.681663 2.412690 4.013174 4.623855 6.367053 7.411145 3.446832 7.393623 8.665611 3.924237 2.173996 8.622070 9.733443 2.173894 3.443581 1.093021 9.716317 2.758230 6.886107 5.661366 5.466041 6.592826 8.925109 5.020910 2.515392 10.706176 4.333951 0.000000 12.163950 14.475483 8.402898 9.491869 7.626444 0.994477 2.384806 7.388802 9.603138 10.666423 5.997537 10.672124 11.848135 5.682483 5.174129 11.846663 12.914258 3.257120 4.443714 3.771011 12.916347 1.964219 10.033257 8.978939 7.979368 9.884474 12.025751 6.607276 5.821561 13.843141 4.590574 3.375831 0.000000 0.5504948 0.0690216 0.0634949 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= 244 245 245 245 245 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13861 NPrTT= 69127 LenC2= 10434 LenP2D= 31686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 232 232 234 234 234 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2211.60688981421 -2211.46822815278 0.138661661425 -2212.08100346603 -0.612775313244 -2212.09156666493 -0.010563198908 -2212.28508439323 -0.193517728299 -2212.30711696249 -0.022032569253 -2212.31545858853 -0.008341626048 -2212.31652900147 -0.001070412934 -2212.31664327863 -0.000114277162 -2212.31664694638 -0.000003667745 -2212.31663197293 0.000014973441 -2212.31663084713 0.000001125809 -2212.31663242605 -0.000001578925 -2212.31663268722 -0.000000261171 -2212.31663272079 -0.000000033565 -2212.31663272457 -0.000000003780 -2212.31663272472 -0.000000000157 -2212.31663272472 0.000000000003 -2212.31663272475 -0.000000000031 -2212.31663272 19 2.207033735049e+03 -9.483753017676e+03 2.932521323175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 983040000 MDV= 352272609 LenX= 352272609 LenY= 352201412 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.48487936e-01 4.75641488e-01 -1.39737353e+00 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 17 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004242998 -0.035662372 0.013320940 0.034386890 -0.015975625 0.007451341 -0.050159616 0.000490592 -0.099433737 0.100403981 0.140464685 0.028008286 -0.027777502 -0.120191090 0.124496105 -0.002406585 -0.002083068 0.030052770 -0.014294763 -0.012041995 -0.028532616 -0.048398399 0.012970884 -0.012910562 0.023160450 -0.030923303 -0.042163587 -0.013059891 0.003695436 -0.009640909 0.011311981 0.014083797 0.004579597 -0.005087856 -0.005266227 0.000461163 0.009058474 0.009005322 -0.004316115 -0.003935534 -0.002818991 -0.013386975 -0.000776920 -0.001837107 0.015782201 -0.007873698 0.014786424 -0.005234474 0.000945174 0.011084196 -0.003827068 -0.002460384 -0.002335081 0.004992632 0.002399472 0.004459490 -0.015707870 0.009073471 0.006119021 0.015455049 -0.011033316 0.010436387 -0.004074563 0.003346672 0.002711783 -0.004339389 -0.001105942 0.005633336 -0.000444165 -0.006389693 -0.001128977 0.001554275 0.005712185 0.002182291 0.004497932 -0.002392383 -0.003485782 0.002139946 -0.001164208 0.004987104 -0.000904896 0.003241070 0.002808599 -0.005518374 0.003442126 0.002904439 0.002128048 0.005553926 -0.000231687 0.000420607 -0.004912394 -0.004134616 -0.002507880 -0.005358716 -0.004236967 0.000248574 -0.007691067 -0.006470898 -0.002646287 0.140464685 0.029798460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2212.40641539923 -2212.40655177688 -0.000136377646 -2212.40654450251 0.000007274372 -2212.40655286892 -0.000008366416 -2212.40681725159 -0.000264382670 -2212.40681609633 0.000001155260 -2212.40681710107 -0.000001004733 -2212.40681760555 -0.000000504488 -2212.40681786202 -0.000000256468 -2212.40681789291 -0.000000030889 -2212.40681789372 -0.000000000810 -2212.40681789392 -0.000000000202 -2212.40681789401 -0.000000000083 -2212.40681789394 0.000000000068 -2212.40681789 14 2.204567668619e+03 -9.246046038942e+03 2.815811603585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 983040000 MDV= 352272609 LenX= 352272609 LenY= 352201412 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= 35511 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 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 -100.729185 -100.726748 -88.295670 -18.815785 -18.789094 -18.787109 -18.770405 -14.056281 -10.043819 -10.002696 -10.000755 -9.980501 -9.976425 -9.964820 -9.954091 -9.951244 -9.949149 -9.943012 -9.935611 -9.933287 -9.931939 -9.931276 -9.208072 -9.205642 -7.887867 -7.034208 -7.031869 -7.020147 -7.019278 -7.017563 -7.016905 -5.908271 -5.905886 -5.904398 -1.020561 -0.984080 -0.939813 -0.898369 -0.865958 -0.856014 -0.802991 -0.798316 -0.793841 -0.744076 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22400 0.97491 1.00980 1.09450 0.92249 1.80301 1.78791 1.79629 0.22707 0.22848 0.22797 0.92926 0.73467 0.83949 0.94052 0.67276 0.83892 0.74385 1.22400 0.97489 1.00987 1.09477 0.92090 1.78554 1.80361 1.79806 0.22863 0.22703 0.22779 0.70492 0.93686 0.86233 0.62307 0.94921 0.86960 0.74115 1.22720 0.97947 1.00445 1.16559 0.59146 1.79709 1.79562 1.79601 0.21063 0.20866 0.20980 0.68271 0.68912 0.67974 0.56014 0.28105 0.42820 1.13289 0.85889 0.98227 1.01392 1.15846 0.87022 1.22150 0.47397 0.31787 0.49916 1.13289 0.85887 0.98387 1.01739 1.17906 1.07288 0.99902 0.47613 0.41796 0.37244 1.13236 0.85939 0.95252 0.89237 1.13258 1.07923 1.23405 0.35788 0.31853 0.48110 1.13254 0.85915 0.97611 0.85750 1.11989 1.19548 1.05708 0.28058 0.38295 0.38804 1.15983 0.83034 0.86526 0.92296 0.91759 1.03730 0.94413 0.21568 0.27057 0.38760 1.17441 0.81395 0.72930 0.83546 0.84534 0.92139 0.85196 0.11612 0.30353 0.18377 1.17435 0.81406 0.75378 0.36526 0.86984 0.89458 0.83981 -0.13007 -0.17582 0.04646 1.17443 0.81407 0.77014 0.33543 0.83245 0.92637 0.80127 -0.06633 -0.11908 0.14250 1.17438 0.81399 0.75492 0.54795 0.89458 0.90853 0.80980 0.09738 0.17952 0.14611 1.17440 0.81405 0.75675 0.55457 0.88462 0.90272 0.81943 0.05077 0.16209 0.22864 1.17438 0.81407 0.75200 0.54938 0.90712 0.92045 0.78806 0.05482 0.15832 0.24313 1.17439 0.81405 0.75703 0.52487 0.92875 0.89917 0.78317 0.13561 0.05929 0.20570 1.17445 0.81393 0.74258 0.66551 0.92220 0.80183 0.82639 -0.01334 -0.02894 0.15748 1.17438 0.81408 0.75608 0.51365 0.91528 0.89027 0.81020 0.10543 0.08659 0.12152 1.17434 0.81400 0.75627 0.44270 0.88395 0.91910 0.81019 -0.09038 -0.17396 0.19950 1.17441 0.81401 0.75664 0.55813 0.93383 0.91775 0.75286 0.13292 0.09278 0.19408 1.17440 0.81400 0.75597 0.56912 0.90023 0.94723 0.75788 0.01814 0.17698 0.20507 1.17447 0.81394 0.74528 0.67707 0.78750 0.91998 0.83392 -0.01984 0.00872 0.15939 1.17464 0.81388 0.80735 0.22858 0.91277 0.78278 0.74656 0.13868 0.10466 0.17281 0.50541 0.20788 0.50528 0.20522 0.49426 0.21349 0.50875 0.21959 0.51217 0.23324 0.51298 0.25140 0.51240 0.24212 0.50950 0.22487 0.50927 0.21502 0.51071 0.21150 0.47191 0.14136 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 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.004107 0.015081 0.951901 -0.529146 -0.510509 -0.439999 -0.249329 -0.551263 -0.775224 0.547766 0.388757 -0.327156 -0.348057 -0.361714 -0.282024 -0.062083 -0.187477 0.264286 -0.327411 -0.319035 -0.100433 0.117284 0.286717 0.289496 0.292255 0.271657 0.254587 0.235618 0.245483 0.265627 0.275715 0.277791 0.386733 0.00000 4.40779126e-01 -2.56713160e-01 -1.84984360e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1203 -0.6525 -4.7018 4.8773 -159.2769 -143.4672 -151.4645 13.8330 -9.5309 -8.2307 -7.8740 7.9357 -0.0617 13.8330 -9.5309 -8.2307 -193.1510 -20.3425 -91.4482 -125.5905 -30.1665 -45.2515 -92.7523 2.6103 -45.8124 21.2874 -18441.2543 -1679.5791 -997.5359 1457.0244 -971.8339 329.8268 277.7780 -730.9731 323.5568 -2905.6985 -3081.8266 -414.7763 -69.4408 -263.7402 144.9557 0 -2212.4068179 4.784E-9 3.547E-5 -5.8541268,5.899965,-0.0458382,10.2844894,-7.0860116,-6.1193299 C01 [X(C14H11Cl2N1O4S1)] 0.4407791 -0.2567132 -1.8498436 @ -0.000013488 0.000036175 -0.000026297 -0.000053289 0.000014839 -0.000023495 0.000060773 -0.000092419 -0.000080144 0.000009043 0.000088243 0.000027985 -0.000033556 -0.000021396 0.000116390 -0.000009715 0.000010569 -0.000014311 -0.000007353 -0.000000154 -0.000006221 -0.000051950 -0.000050303 0.000020781 -0.000030059 0.000023472 -0.000028286 0.000006809 -0.000048083 0.000003758 -0.000048761 0.000057185 -0.000063066 -0.000008440 0.000046334 -0.000025177 0.000022225 0.000017968 -0.000002404 0.000075914 0.000022336 0.000000565 -0.000011205 -0.000007239 0.000016181 0.000002668 -0.000066570 0.000044808 -0.000025329 -0.000002312 -0.000012961 -0.000058874 0.000058002 -0.000006363 -0.000017118 -0.000111306 0.000008655 0.000038571 -0.000014896 -0.000002817 0.000084242 -0.000008237 0.000046895 0.000026805 -0.000020049 0.000015063 -0.000002237 0.000021261 0.000017666 0.000018452 -0.000003575 -0.000002608 0.000033746 0.000038674 -0.000012641 0.000004378 -0.000002247 0.000006188 -0.000003772 0.000003352 0.000004118 -0.000028682 0.000001051 -0.000002860 0.000000201 -0.000009817 -0.000000781 -0.000000959 0.000002462 0.000003381 0.000014617 0.000026699 -0.000012176 0.000004995 -0.000001284 -0.000004700 0.000001346 -0.000008737 -0.000005124 349.1250999999998 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227302 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H11Cl2NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.1250999999998 0 1 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7299.inp" -scrdir="/scratch/" chk=000227302-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 000227302 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 35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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| 0.000194 0.000050 0.104049 0.030015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.785145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.2600022042 266 608 266 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 33 33 33 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 0 349.1250999999998 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286362 0.000000 6.178465 7.050246 0.000000 6.858252 7.004482 1.630702 0.000000 5.635049 7.084715 1.625134 2.841721 0.000000 11.281043 13.550197 7.439550 8.569103 6.689938 0.000000 12.559660 14.422987 7.769944 8.548258 7.341512 2.323555 0.000000 7.840894 8.898065 2.029037 2.978679 2.990794 6.430559 6.529040 0.000000 5.280364 6.117681 2.006716 2.960401 2.957850 8.610916 9.217366 3.038311 0.000000 4.103247 4.634548 2.871430 3.420421 3.454194 9.684830 10.389141 4.396504 1.483156 0.000000 8.486283 9.869005 2.925345 3.937117 3.219491 5.052834 5.136285 1.417029 4.190005 5.481857 0.000000 2.771832 4.117563 3.661576 4.441014 3.618496 9.714006 10.690987 5.243057 2.515194 1.419805 6.097065 0.000000 4.629655 4.091009 3.637819 3.545030 4.457146 10.869565 11.387351 5.199152 2.523025 1.421087 6.407849 2.451616 0.000000 9.776907 11.016792 3.978943 4.579476 4.291346 4.850513 4.299828 2.478660 5.447413 6.712421 1.428349 7.400068 7.499240 0.000000 8.092787 9.922939 3.475206 4.815261 3.178393 4.183734 4.888881 2.453265 4.473908 5.670613 1.425357 5.971604 6.814417 2.464235 0.000000 1.807379 2.811282 4.844026 5.344624 4.707087 10.909259 11.920628 6.567078 3.805775 2.449793 7.421175 1.406496 2.822460 8.682987 7.295089 0.000000 4.124333 2.774253 4.826494 4.627929 5.377459 11.948030 12.547454 6.532840 3.813299 2.453847 7.678457 2.827598 1.407073 8.767418 7.999038 2.448084 0.000000 10.293400 12.131727 5.475926 6.454385 5.094124 2.403896 2.441950 4.250014 6.807279 7.994848 2.834814 8.309280 9.041798 2.446721 2.449374 9.578402 10.219223 0.000000 10.607391 12.090697 5.148271 5.832785 5.121521 3.709156 2.898278 3.753715 6.628535 7.866027 2.454343 8.402893 8.743861 1.402594 2.835051 9.677557 9.974305 1.420866 0.000000 9.070275 11.093343 4.760640 6.008059 4.217599 2.780310 3.712779 3.737165 5.853707 6.993651 2.451193 7.171155 8.158491 2.831400 1.403460 8.446893 9.298643 1.420981 2.458828 0.000000 2.812802 1.804848 5.332199 5.426061 5.485392 11.968775 12.795738 7.124034 4.313098 2.829968 8.124153 2.444010 2.440507 9.300209 8.210381 1.413582 1.412095 10.463491 10.399274 9.428882 0.000000 11.435571 13.422075 6.906569 7.857184 6.380321 1.404867 1.255805 5.733679 8.246992 9.398287 4.318676 9.619818 10.472735 3.786505 3.822098 10.854838 11.615951 1.484422 2.491765 2.542397 11.792874 0.000000 6.199630 6.664282 2.459392 3.029165 3.774528 9.043416 9.450416 2.983245 1.099246 2.194331 4.321242 3.441904 2.732762 5.451964 4.860084 4.620186 4.122555 7.084555 6.731592 6.263447 4.892339 8.556684 0.000000 5.315919 6.678965 2.457282 3.780221 3.002920 7.986810 8.801314 3.022649 1.098811 2.200571 3.951736 2.722956 3.458318 5.326613 3.932753 4.114836 4.635967 6.360811 6.376537 5.270561 4.896902 7.754529 1.820598 0.000000 8.478750 9.196649 2.435750 2.779458 3.661922 7.058857 6.836735 1.040904 3.500586 4.789767 2.046912 5.816310 5.337341 2.557021 3.337921 7.073095 6.685946 4.745557 3.951553 4.495663 7.449915 6.198989 3.180419 3.735966 0.000000 2.879118 4.975057 3.726604 4.832917 3.350087 8.939790 10.094392 5.097362 2.740016 2.188828 5.752754 1.094211 3.448762 7.109978 5.388422 2.163830 3.921633 7.724326 7.985164 6.494970 3.430735 8.968562 3.775373 2.517969 5.831193 0.000000 5.724084 4.941871 3.676442 3.252669 4.817272 11.047624 11.360135 5.007050 2.743845 2.185035 6.315931 3.445620 1.094552 7.283418 6.934215 3.916902 2.167733 9.061871 8.602945 8.304665 3.430189 10.523378 2.532139 3.789990 4.940036 4.358546 0.000000 10.235446 11.165387 4.167673 4.389401 4.776663 5.830681 4.968310 2.717123 5.664564 6.906302 2.188701 7.756224 7.506304 1.096862 3.456677 9.000649 8.786315 3.442866 2.172074 3.928108 9.464821 4.662701 5.500776 5.728909 2.348325 7.610516 7.141883 0.000000 7.186940 9.180811 3.279613 4.819480 2.858791 4.830845 5.851549 2.671370 3.873682 4.991247 2.180678 5.141192 6.248861 3.452472 1.093411 6.471189 7.381383 3.444027 3.928390 2.173584 7.478264 4.712432 4.408989 3.159365 3.691305 4.462625 6.499906 4.356253 0.000000 4.980296 2.881702 5.611282 5.142247 6.273351 12.879149 13.363126 7.279349 4.700556 3.449864 8.474459 3.920894 2.180011 9.480188 8.907588 3.433407 1.093425 11.070143 10.728977 10.218622 2.167566 12.480099 4.837551 5.596195 7.305113 5.014823 2.508061 9.394994 8.349944 0.000000 11.622565 13.007867 6.044900 6.538120 6.069588 4.049447 2.562249 4.653070 7.594216 8.824417 3.455107 9.410985 9.625277 2.180610 3.929370 10.665547 10.854318 2.170334 1.094606 3.442013 11.333025 2.668383 7.631315 7.404893 4.672816 9.031843 9.416268 2.520969 5.022756 11.558668 0.000000 9.037812 11.327794 5.450600 6.806827 4.681663 2.412689 4.013173 4.623855 6.367053 7.411145 3.446832 7.393623 8.665611 3.924236 2.173995 8.622069 9.733443 2.173893 3.443580 1.093020 9.716317 2.758230 6.886106 5.661365 5.466041 6.592826 8.925108 5.020910 2.515392 10.706176 4.333951 0.000000 12.163949 14.475483 8.402898 9.491868 7.626443 0.994477 2.384805 7.388802 9.603138 10.666422 5.997537 10.672124 11.848134 5.682482 5.174128 11.846662 12.914258 3.257119 4.443714 3.771010 12.916346 1.964219 10.033256 8.978939 7.979368 9.884473 12.025750 6.607276 5.821560 13.843141 4.590573 3.375830 0.000000 C14H11Cl2NO4S 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 0 349.1250999999998 AuxInfo=1/0/N:13,19,20,14,15,17,12,9,10,18,11,21,16,22,2,1,8,6,7,4,5,3/E:(2,3)(4,5)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:33ClClSO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;;;s3;s3;s9;s8;s10;s10;s11;s11;s1s12;s13;;s14s18;s15s18;s2s16s17;s6s7s18;s9;s9;s8;s12;s13;s14;s15;s17;s19;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5504948 0.0690216 0.0634949 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= 13861 NPrTT= 69127 LenC2= 10434 LenP2D= 31686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2211.66400305273 -2210.89457450648 0.769428546249 -2211.03137494895 -0.136800442467 -2209.79299427381 1.238380675134 -2212.19995937129 -2.406965097477 -2211.97836884820 0.221590523087 -2212.33035949829 -0.351990650089 -2212.39259505106 -0.062235552763 -2212.40048772023 -0.007892669174 -2212.40569602031 -0.005208300081 -2212.40658893704 -0.000892916732 -2212.40666688573 -0.000077948684 -2212.40667328662 -0.000006400898 -2212.40667617982 -0.000002893195 -2212.40675025115 -0.000074071327 -2212.40674960195 0.000000649194 -2212.40675043476 -0.000000832804 -2212.40675056727 -0.000000132512 -2212.40675089344 -0.000000326173 -2212.40675090945 -0.000000016005 -2212.40675091171 -0.000000002259 -2212.40675091202 -0.000000000316 -2212.40675091208 -0.000000000059 -2212.40675091209 -0.000000000013 -2212.40675091 24 2.204568019727e+03 -9.246046907486e+03 2.815812134642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284772. IVT= 234508 IEndB= 234508 NGot= 939524096 MDV= 308756273 LenX= 308756273 LenY= 308685076 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= 35511 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640060464. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.87D+03 3.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 4.58D+02 4.91D+00. 99 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.85D+00 2.04D-01. 99 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.58D-03 4.13D-03. 95 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 7.90D-07 7.71D-05. 21 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.75D-11 7.43D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 9.10D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.994 -16.555 227.669 -4.527 7.096 118.171 880.815 -48.719 559.171 -33.321 27.279 254.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2754.500S Mon Jan 8 03:07:22 2018 -100.72919 -100.72675 -88.29567 -18.81579 -18.78908 -18.78710 -18.77040 -14.05627 -10.04381 -10.00270 -10.00075 -9.98050 -9.97641 -9.96482 -9.95409 -9.95124 -9.94915 -9.94300 -9.93560 -9.93328 -9.93193 -9.93127 -9.20808 -9.20564 -7.88786 -7.03421 -7.03187 -7.02015 -7.01928 -7.01757 -7.01691 -5.90827 -5.90588 -5.90439 -1.02056 -0.98408 -0.93981 -0.89836 -0.86595 -0.85601 -0.80299 -0.79832 -0.79384 -0.74407 -0.70808 -0.70455 -0.70416 -0.67490 -0.62101 -0.60000 -0.59272 -0.58303 -0.55886 -0.54353 -0.49778 -0.49177 -0.48500 -0.48055 -0.46690 -0.44848 -0.43858 -0.42735 -0.42272 -0.42044 -0.41635 -0.41471 -0.40683 -0.40521 -0.40004 -0.39614 -0.39066 -0.37197 -0.36811 -0.35429 -0.35306 -0.34419 -0.32739 -0.32054 -0.31778 -0.29990 -0.29149 -0.28490 -0.28064 -0.27956 -0.27085 -0.26563 -0.25960 -0.25304 -0.25092 -0.24049 -0.23983 -0.22074 -0.14604 -0.09868 -0.08079 -0.07833 -0.06309 -0.06067 -0.05960 -0.02289 -0.00286 -0.00223 0.00429 0.03452 0.04342 0.05708 0.07874 0.08415 0.08767 0.09469 0.11068 0.11870 0.13186 0.13319 0.13641 0.14334 0.14868 0.15490 0.16896 0.17618 0.18756 0.19778 0.20074 0.21838 0.22483 0.23518 0.24535 0.25848 0.26053 0.26860 0.27067 0.28053 0.28135 0.30075 0.30149 0.30979 0.31524 0.31973 0.32125 0.32311 0.33232 0.33742 0.33995 0.34895 0.35596 0.35791 0.36045 0.36447 0.36555 0.37543 0.38142 0.38322 0.39337 0.39855 0.40431 0.40821 0.41366 0.42174 0.42802 0.43655 0.46064 0.46540 0.47179 0.47617 0.49284 0.49788 0.50537 0.51449 0.52548 0.54244 0.57375 0.58494 0.59001 0.60005 0.61206 0.61755 0.62856 0.63360 0.64126 0.64272 0.65249 0.65709 0.66354 0.68115 0.68828 0.69564 0.70195 0.70731 0.71273 0.73010 0.74479 0.75981 0.77191 0.78281 0.79637 0.80682 0.81779 0.82695 0.83089 0.83282 0.84860 0.86706 0.88656 0.89621 0.91826 0.92650 0.93951 0.94784 0.95218 0.97075 0.99121 1.01317 1.02318 1.03884 1.05455 1.07130 1.11161 1.11240 1.14219 1.17720 1.17867 1.24037 1.26611 1.27085 1.32812 1.38461 1.40638 1.41010 1.46645 1.52922 1.57246 1.71433 5.06686 5.08375 5.14507 5.83454 5.83716 5.87131 5.87643 5.89951 5.93581 7.25421 8.72487 8.88747 22.23564 22.24481 22.45685 22.47137 22.52808 22.54886 22.55039 22.57400 22.61991 22.62460 22.65047 22.69377 22.73997 22.75187 31.48066 41.40001 41.41329 41.45421 41.53704 191.47410 217.61978 217.80065 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 Cl Cl S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.004090 0.015127 0.952032 -0.529210 -0.510587 -0.440006 -0.249339 -0.551476 -0.775181 0.547591 0.389225 -0.327157 -0.347950 -0.362030 -0.281999 -0.061951 -0.187541 0.264461 -0.327421 -0.319219 -0.100536 0.117267 0.286719 0.289476 0.292244 0.271674 0.254591 0.235670 0.245471 0.265645 0.275731 0.277854 0.386735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O O O O N C C C C C C C C C C C C C C 0.004090 0.015127 0.952032 -0.529210 -0.510587 -0.053271 -0.249339 -0.259232 -0.198986 0.547591 0.389225 -0.055482 -0.093360 -0.126360 -0.036528 -0.061951 0.078104 0.264461 -0.051690 -0.041365 -0.100536 0.117267 0.00000 3.04392624e-01 -6.84787872e-01 1.76611691e+00 4.92993926e+02 -1.65548284e+01 2.27668761e+02 -4.52655704e+00 7.09643764e+00 1.18171024e+02 -6.6609 -2.8892 -0.0015 -0.0012 -0.0010 1.7106 9.3101 10.9784 17.5486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0613 10.8236 17.0077 24.3667 45.9189 54.4483 80.0080 96.7941 107.3904 119.8633 150.7710 169.0437 177.0712 179.8026 188.3724 222.9562 261.2327 270.7176 310.7681 338.7321 349.7160 359.0523 401.0792 403.7531 416.9577 431.8008 437.7787 457.3441 478.1765 491.3214 516.3104 572.1588 591.1865 595.6065 629.6347 635.5386 673.7918 682.2116 705.9713 706.4269 761.5252 810.7024 819.5988 826.8474 829.1571 852.5895 859.9672 862.6677 882.9125 891.0079 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