Gaussian 09 GINC-KIMIK2024 CBGUSER 000086417 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.10850319999975 0 1 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20157.inp" -scrdir="/scratch/" chk=000086417.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086417 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 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R35 R36 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.7279 1.7211 1.3395 1.2289 1.4071 1.4126 1.4445 1.295 1.3985 1.3435 1.4161 1.3625 1.3347 1.3128 1.3656 1.4813 1.3962 1.4005 1.3896 1.3901 1.3999 1.3944 1.0865 1.3953 1.0875 1.3948 1.3947 1.0871 1.3926 1.086 1.3949 1.088 1.3949 1.087 1.0811 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 119.4548 123.2508 116.417 118.0039 120.0507 110.9517 128.9976 101.074 102.3802 119.0274 120.4209 120.5048 125.3906 117.1399 117.3488 126.4796 117.81 115.5838 121.098 118.1801 120.7219 122.0613 118.847 119.0462 119.8714 121.4197 118.7084 120.6051 120.2013 119.192 121.8604 118.4961 119.6435 119.6344 121.0771 119.2844 119.9916 120.0106 119.9975 119.9747 120.0015 120.0229 119.9971 120.1185 119.8844 120.0004 119.1877 120.8118 109.7954 123.8287 126.3756 120.0377 119.9596 120.0027 115.7988 121.0352 123.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 21 7.9956 -167.8881 -160.8883 23.2281 179.5311 -4.6738 -10.8406 164.9546 79.1634 -100.8058 -90.0324 89.9983 -4.3373 171.5386 -2.2822 -179.8053 179.9814 0.0034 26.2489 -149.9735 -153.7775 30.0 0.0163 -179.7987 -179.9592 0.2258 -0.0223 179.9251 -0.0273 179.7818 0.0321 -179.914 174.9341 -1.244 -2.5856 -178.7637 4.9193 -177.5624 -177.5631 -0.0449 177.581 -2.1642 0.0982 -179.647 0.0699 -179.9496 -179.9616 0.0189 179.9479 -0.7969 -0.0215 179.2337 177.6864 -1.8485 0.0875 -179.4474 179.6049 -0.1934 -0.6429 179.5587 -0.1836 -179.8326 179.3559 -0.2931 179.9731 -0.0157 -0.0081 -179.9968 0.0133 179.8473 -179.2554 0.5786 -179.5624 0.0865 0.2359 179.8848 -179.952 0.0 0.0368 179.9888 179.9494 -0.0026 0.1181 -179.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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= 15225 NPrTT= 78362 LenC2= 12758 LenP2D= 40293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.36D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.01127 0.01355 0.01436 0.01742 0.01766 0.01847 0.01914 0.02035 0.02065 0.02117 0.02121 0.02123 0.02145 0.02157 0.02159 0.02162 0.02165 0.02169 0.02170 0.02173 0.02186 0.02200 0.02211 0.02344 0.02390 0.02423 0.04244 0.05382 0.05785 0.15102 0.15879 0.15903 0.15999 0.16000 0.16005 0.16013 0.16037 0.19230 0.22251 0.22408 0.22521 0.23512 0.23732 0.24457 0.24583 0.24732 0.24862 0.24944 0.24987 0.24999 0.25018 0.25139 0.25286 0.26273 0.28324 0.32973 0.33859 0.34504 0.35047 0.35104 0.35163 0.35178 0.35270 0.35348 0.35879 0.36309 0.36394 0.38154 0.40280 0.41541 0.42090 0.42593 0.42885 0.43329 0.45142 0.45228 0.45597 0.46021 0.46335 0.46482 0.46578 0.46781 0.47091 0.48633 0.49726 0.52529 0.54271 0.55704 0.57057 0.65888 0.70518 0.88612 RFO step: Lambda=-1.34569849D-07. 1 2 0.00062571 0.00000021 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.43534 3.43243 2.65392 2.37688 2.65258 2.75203 2.74236 2.48730 2.64949 2.66822 2.68714 2.63031 2.56211 2.54319 2.64359 2.78687 2.70424 2.67805 2.66872 2.66454 2.68857 2.63850 2.06653 2.65075 2.06572 2.66005 2.65937 2.06537 2.67541 2.06672 2.66025 2.06431 2.66369 2.06475 2.05018 2.05335 2.09926 2.15636 2.02342 2.06421 2.14912 1.91702 2.21248 1.77226 1.80641 2.09474 2.08341 2.10476 2.18606 2.06746 2.02965 2.10121 2.18637 1.99527 2.10856 2.09497 2.07773 2.12177 2.07510 2.08577 2.05758 2.09627 2.12931 2.09759 2.06682 2.11875 2.09508 2.06663 2.12148 2.10769 2.07649 2.09898 2.07615 2.05866 2.14838 2.07227 2.12364 2.08726 2.05624 2.10847 2.11843 2.07041 2.10785 2.10490 1.91620 2.14686 2.22012 2.06977 2.08102 2.13238 2.01277 2.11826 2.15215 0.08703 -3.06204 -2.95274 0.18138 3.08596 -0.08201 -0.14998 2.96524 1.26155 -1.94739 -1.78227 1.29198 -0.00763 3.14129 -0.06983 3.10757 3.05635 0.01104 0.63525 -2.51315 -2.61947 0.51531 -0.01509 3.12435 -3.05602 0.08342 -0.00381 3.14157 0.01178 -3.12754 -0.00490 3.13282 3.12362 0.00989 0.00702 -3.10670 0.06678 -3.11083 -3.10012 0.00545 3.11099 -0.02403 -0.00546 -3.14048 -0.03197 3.10786 -3.10687 0.03296 -3.09631 0.05228 -0.02087 3.12771 3.10581 -0.02871 -0.00073 -3.13525 3.14093 0.00086 -0.00737 3.13575 -0.00374 -3.14085 3.13057 -0.00654 3.11880 -0.01372 -0.02106 3.12960 -0.00216 -3.13809 3.13235 -0.00358 -3.13632 0.00088 0.00376 3.14096 -3.13904 -0.00298 -0.00658 3.12949 -3.13274 0.01441 0.00319 -3.13284 0.00002 0.00004 0.00007 0.00002 0.00001 -0.00009 -0.00002 -0.00003 -0.00002 -0.00010 -0.00001 -0.00004 -0.00004 -0.00009 -0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00004 0.00001 -0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00002 0.00003 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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-0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 0.00000 -0.00007 0.00000 -0.00007 0.00001 -0.00005 -0.00005 -0.00011 -0.00001 -0.00001 -0.00013 -0.00013 0.00005 0.00011 0.00005 0.00012 0.00009 0.00010 0.00015 0.00016 -0.00006 -0.00007 -0.00006 -0.00007 3.43543 3.43255 2.65404 2.37693 2.65261 2.75187 2.74234 2.48725 2.64947 2.66813 2.68712 2.63023 2.56206 2.54313 2.64347 2.78686 2.70427 2.67805 2.66870 2.66449 2.68850 2.63847 2.06650 2.65075 2.06572 2.66000 2.65940 2.06536 2.67531 2.06669 2.66025 2.06427 2.66360 2.06473 2.05017 2.05334 2.09928 2.15629 2.02348 2.06423 2.14921 1.91695 2.21247 1.77228 1.80636 2.09471 2.08349 2.10472 2.18602 2.06739 2.02975 2.10134 2.18621 1.99530 2.10854 2.09499 2.07772 2.12175 2.07510 2.08578 2.05757 2.09625 2.12935 2.09761 2.06685 2.11870 2.09512 2.06653 2.12153 2.10769 2.07646 2.09902 2.07611 2.05863 2.14844 2.07223 2.12366 2.08728 2.05615 2.10853 2.11847 2.07038 2.10791 2.10488 1.91627 2.14678 2.22014 2.06975 2.08095 2.13247 2.01279 2.11825 2.15214 0.08706 -3.06172 -2.95292 0.18148 3.08599 -0.08213 -0.14975 2.96532 1.26234 -1.94657 -1.78170 1.29258 -0.00757 3.14108 -0.06990 3.10745 3.05618 0.01082 0.63581 -2.51233 -2.61884 0.51620 -0.01546 3.12448 -3.05645 0.08348 -0.00307 3.14142 0.01254 -3.12730 -0.00588 3.13276 3.12358 0.01001 0.00697 -3.10660 0.06676 -3.11080 -3.10013 0.00549 3.11100 -0.02401 -0.00545 -3.14047 -0.03203 3.10787 -3.10696 0.03294 -3.09628 0.05242 -0.02082 3.12789 3.10582 -0.02870 -0.00076 -3.13529 3.14088 0.00081 -0.00743 3.13569 -0.00375 -3.14092 3.13056 -0.00661 3.11881 -0.01377 -0.02111 3.12949 -0.00217 -3.13810 3.13222 -0.00371 -3.13627 0.00099 0.00381 3.14107 -3.13895 -0.00288 -0.00642 3.12965 -3.13281 0.01434 0.00313 -3.13291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000021 0.002862 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611832e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 13 13 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 25 17 24 19 12 11 12 13 11 14 8 11 23 25 23 25 12 14 15 17 18 16 19 26 20 27 21 22 28 20 29 24 30 24 31 32 33 1.8179 1.8164 1.4044 1.2578 1.4037 1.4563 1.4512 1.3162 1.4021 1.412 1.422 1.3919 1.3558 1.3458 1.3989 1.4747 1.431 1.4172 1.4122 1.41 1.4227 1.3962 1.0936 1.4027 1.0931 1.4076 1.4073 1.0929 1.4158 1.0937 1.4077 1.0924 1.4096 1.0926 1.0849 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 11 11 12 11 8 8 11 7 23 12 12 14 5 5 6 4 4 5 5 5 17 6 6 10 10 10 19 14 14 20 1 1 13 13 13 22 3 3 15 16 16 19 17 17 24 18 18 24 7 7 9 2 2 21 8 8 9 5 5 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 13 13 14 11 23 23 25 25 14 15 15 6 7 7 5 10 10 17 18 18 10 16 16 19 26 26 20 27 27 13 21 21 22 28 28 15 20 20 19 29 29 24 30 30 24 31 31 9 32 32 21 22 22 9 33 33 120.2785 123.5501 115.9337 118.2705 123.1357 109.8369 126.766 101.543 103.4999 120.0196 119.3707 120.5941 125.2519 118.4567 116.2902 120.3904 125.2699 114.3205 120.8117 120.0327 119.0451 121.5685 118.8945 119.5056 117.8906 120.1076 122.0007 120.183 118.4202 121.3954 120.039 118.4093 121.5516 120.762 118.9741 120.2627 118.9546 117.9523 123.093 118.7326 121.6758 119.5912 117.8141 120.8066 121.3772 118.626 120.7711 120.6021 109.7903 123.006 127.2035 118.5892 119.2338 122.1763 115.3234 121.3674 123.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 13 13 11 11 13 13 11 11 12 12 14 14 11 11 11 23 8 8 23 23 8 8 11 11 7 7 25 25 23 23 14 14 15 15 12 12 15 15 12 12 14 14 5 5 18 18 5 5 17 17 6 6 10 10 10 10 26 26 14 14 27 27 1 1 13 13 13 13 28 28 3 3 15 15 17 17 30 30 18 18 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 8 8 11 11 11 11 23 23 23 23 25 25 23 23 25 25 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 6 7 6 7 4 10 4 10 17 18 17 18 5 7 10 16 25 25 5 6 5 6 9 32 9 32 9 33 7 32 8 33 4 5 4 5 6 16 6 16 19 26 19 26 1 21 1 21 22 28 22 28 20 27 20 27 3 20 3 20 19 29 19 29 24 30 24 30 24 31 24 31 16 29 16 29 2 22 2 22 2 21 2 4.9862 -175.4421 -169.1793 10.3924 176.8127 -4.6987 -8.593 169.8956 72.2816 -111.5771 -102.1163 74.0249 -0.4373 179.9827 -4.0009 178.0507 175.1157 0.6324 36.3969 -143.9932 -150.0847 29.5252 -0.8644 179.012 -175.097 4.7794 -0.2184 179.9986 0.6751 -179.1947 -0.2808 179.4975 178.97 0.5669 0.4023 -178.0008 3.8264 -178.2375 -177.6237 0.3124 178.2464 -1.3769 -0.3128 -179.9361 -1.8317 178.0674 -178.0106 1.8886 -177.4053 2.9955 -1.196 179.2047 177.95 -1.6449 -0.0416 -179.6364 179.9618 0.0494 -0.4225 179.6651 -0.2144 -179.9572 179.3682 -0.3747 178.694 -0.7862 -1.2067 179.3131 -0.1239 -179.7992 179.4702 -0.2052 -179.6981 0.0503 0.2152 179.9635 -179.8539 -0.1706 -0.3768 179.3065 -179.493 0.8257 0.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.10850319999975 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380383 0.000000 7.414992 11.388753 0.000000 4.019626 6.471357 5.000190 0.000000 3.056480 5.944715 6.073237 2.360064 0.000000 4.186261 8.075415 5.540517 4.088106 2.401618 0.000000 3.979667 6.556822 7.653258 4.757172 2.408978 2.316791 0.000000 4.466815 5.735680 8.497030 4.980424 2.786602 3.492068 1.343455 0.000000 5.396257 7.178772 9.684009 6.895438 4.542674 4.164530 2.188888 2.287527 0.000000 4.375059 8.124774 3.642045 2.324501 2.448876 2.445061 4.154237 4.916142 6.295629 0.000000 3.498990 6.821821 6.276621 3.596811 1.407097 1.295045 1.416104 2.390734 3.568770 2.748416 0.000000 3.614861 6.694075 4.868824 1.228939 1.412587 2.861473 3.698897 4.135167 5.878199 1.481337 2.435184 0.000000 2.729734 4.500618 7.272551 2.810704 1.444459 3.698806 2.888593 2.725174 4.652859 3.749606 2.509030 2.428465 0.000000 4.556933 8.666453 4.143232 3.574983 2.769466 1.398521 3.598750 4.634301 5.552629 1.396221 2.309500 2.480113 4.185626 0.000000 5.367888 9.086068 2.367652 2.766967 3.741854 3.719999 5.551465 6.281066 7.684892 1.400538 4.147966 2.501375 4.912763 2.428202 0.000000 5.667804 10.046231 3.636736 4.730623 4.168805 2.409274 4.721868 5.847003 6.450608 2.409763 3.578813 3.762043 5.578752 1.399866 2.786857 0.000000 1.727853 4.000436 7.864487 3.531469 2.468020 4.383021 3.561431 3.531403 5.018478 4.495557 3.298623 3.287244 1.389647 4.877730 5.584231 6.199285 0.000000 4.020012 3.999661 8.066540 3.374031 2.432153 4.644125 3.501934 2.799771 4.991764 4.631880 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22403 0.97473 1.00920 1.09168 0.92421 1.79810 1.80222 1.78822 0.22714 0.22722 0.22794 0.87028 0.91803 0.74491 0.82611 0.94121 0.62982 0.74382 1.22404 0.97445 1.00979 1.09041 0.92160 1.78560 1.79946 1.80374 0.22813 0.22759 0.22673 0.71183 0.88164 0.94186 0.57352 0.89093 0.94294 1.13093 0.86135 1.02549 0.90682 1.23121 1.31927 1.39211 0.37430 0.42601 0.49161 1.13247 0.85919 0.97332 0.84893 1.32436 1.05368 1.02017 0.42737 0.20360 0.35131 1.15915 0.83092 0.81633 0.77181 0.98536 0.96690 1.15229 0.14153 0.08344 0.43885 1.15961 0.83036 0.87811 0.73432 0.92774 1.14360 0.90360 -0.12319 0.28235 0.27974 1.15918 0.83086 0.84522 0.67978 1.01249 1.03693 1.06118 0.10780 0.18654 0.23710 1.15995 0.83001 0.90754 0.81849 0.84194 1.09541 0.93857 0.00077 0.19173 0.21197 1.15982 0.83027 0.89906 0.72992 0.94159 1.08370 0.90372 0.06547 0.27588 0.16180 1.17426 0.81376 0.75241 0.45282 0.91164 0.92060 0.81662 -0.03237 -0.16734 0.19253 1.17427 0.81433 0.77740 0.19617 0.89517 0.82825 0.84968 -0.01457 0.11839 0.16998 1.17441 0.81382 0.78843 0.20140 0.89687 0.86821 0.76891 0.12474 0.07330 0.16231 1.17426 0.81392 0.75729 0.29632 0.80818 0.86292 0.94263 -0.09974 0.13554 -0.34711 1.17428 0.81383 0.76337 0.35709 0.90149 0.90224 0.82069 -0.05693 0.03421 0.19325 1.17429 0.81401 0.74886 0.57862 0.90479 0.96086 0.78514 0.10152 0.20558 0.21892 1.17435 0.81400 0.75562 0.53553 0.91433 0.94641 0.76871 0.01462 0.17643 0.21810 1.17433 0.81379 0.74263 0.70061 0.90724 0.86275 0.84073 0.10264 0.22889 -0.02670 1.17438 0.81391 0.76346 0.50202 0.90380 0.77042 0.94549 0.05229 0.18323 0.16526 1.17440 0.81397 0.78167 0.26421 0.81306 0.87625 0.84575 -0.01344 -0.05693 0.16279 1.17433 0.81409 0.75355 0.53637 0.95911 0.90239 0.78275 0.16206 0.05550 0.23011 1.17430 0.81400 0.74787 0.52047 0.88703 0.81502 0.94441 0.00784 0.18284 0.09754 1.17432 0.81406 0.75135 0.52105 0.91069 0.80275 0.92808 0.07120 0.18784 0.06215 1.17431 0.81419 0.78545 0.41028 0.92168 0.81403 0.87996 0.11447 0.12625 0.15175 1.17437 0.81397 0.75335 0.62996 0.80941 0.82476 0.96587 -0.02732 0.20131 0.03744 1.17435 0.81418 0.79178 0.44461 0.94008 0.82514 0.85156 0.15040 0.15787 0.18500 0.50685 0.19325 0.51432 0.21589 0.51425 0.21000 0.51322 0.22001 0.51025 0.21303 0.51447 0.22334 0.50839 0.19461 0.51526 0.21162 0.5523 1.3379 0.0785 1.4495 -150.2105 -171.3488 -149.0450 12.4092 -6.0190 0.9692 6.6576 -14.4807 7.8231 12.4092 -6.0190 0.9692 165.7292 31.7384 61.0401 82.0865 58.2808 19.3659 28.6785 16.6183 12.6278 -14.4462 -8908.6874 -3512.6746 -943.3999 -70.0443 -192.1510 -155.5349 -18.7687 -65.2011 -50.5906 -2084.5111 -1576.9016 -665.0796 7.3078 -64.5550 -82.7213 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 0 368.10850319999975 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.545121 0.000000 7.817848 11.536463 0.000000 4.337545 6.407496 5.190664 0.000000 3.083327 6.070720 6.143155 2.357160 0.000000 4.174990 8.261153 5.604017 4.161178 2.415674 0.000000 3.546151 6.712326 7.743471 4.781995 2.427859 2.326456 0.000000 4.137874 5.910177 8.736505 5.146127 2.960845 3.571875 1.411961 0.000000 4.814296 7.505074 9.756653 6.982432 4.631005 4.159579 2.239870 2.327604 0.000000 4.616265 8.239212 3.695909 2.428803 2.462669 2.472714 4.197946 5.103904 6.355920 0.000000 3.372299 6.972068 6.353884 3.621453 1.403684 1.316220 1.421974 2.492114 3.613644 2.776514 0.000000 3.865096 6.802949 4.909004 1.257791 1.456314 2.905169 3.769135 4.368980 6.002017 1.474746 2.480437 0.000000 2.805254 4.620228 7.356848 2.741938 1.451194 3.737017 2.892147 2.845558 4.767130 3.774042 2.515526 2.464816 0.000000 4.702939 8.837277 4.202875 3.693629 2.791866 1.402052 3.620943 4.765734 5.555751 1.431023 2.333727 2.516813 4.231734 0.000000 5.704277 9.187202 2.412543 2.903567 3.772640 3.762681 5.613959 6.496432 7.758884 1.417164 4.192934 2.496657 4.950157 2.473962 0.000000 5.850186 10.247707 3.695562 4.889373 4.213887 2.432617 4.757950 5.976413 6.431373 2.465248 3.625123 3.815578 5.650414 1.422731 2.853067 0.000000 1.817901 4.083114 8.104736 3.622416 2.489945 4.437932 3.373234 3.390987 4.853072 4.631999 3.268091 3.428911 1.412223 4.999132 5.764274 6.355993 0.000000 4.112726 4.096309 8.009100 3.086158 2.478373 4.741733 3.772717 3.247757 5.473684 4.574715 3.536875 3.182861 1.410014 5.179227 5.615933 6.591496 2.432286 0.000000 6.637328 10.513248 1.404392 4.295050 4.870738 4.200026 6.351692 7.377085 8.352377 2.410194 4.973505 3.761556 6.162102 2.798634 1.396235 2.425152 6.929838 6.899090 0.000000 6.729416 11.018215 2.416750 5.138571 5.081037 3.717854 6.028975 7.189281 7.804394 2.832950 4.782400 4.307357 6.486323 2.449185 2.472340 1.402719 7.213057 7.346057 1.415765 0.000000 2.778692 2.779939 9.347909 4.579147 3.787497 5.809373 4.477645 4.146019 5.586969 5.948491 4.591906 4.647736 2.460938 6.393350 7.006741 7.759052 1.407637 2.833829 8.230177 8.588621 0.000000 4.633277 2.790483 9.255108 4.147750 3.772746 6.045789 4.791391 4.031518 6.147019 5.895514 4.787215 4.456649 2.449162 6.532482 6.874227 7.951809 2.815662 1.407280 8.196051 8.696541 2.466170 0.000000 4.060928 7.606021 8.475733 6.041254 3.701500 2.898381 1.391899 2.294526 1.345797 5.154808 2.515698 4.963547 4.157067 4.282592 6.536744 5.141372 4.333717 5.092707 7.073315 6.508801 5.346010 5.989642 0.000000 4.082777 1.816363 9.843464 4.768854 4.254382 6.467646 5.057128 4.396552 6.172020 6.456184 5.187606 5.035923 2.803892 7.024197 7.464755 8.437176 2.410895 2.422396 8.767599 9.224934 1.407742 1.409564 6.071504 0.000000 4.795342 6.479105 9.833521 6.464184 4.216321 4.392844 2.144291 1.355808 1.398930 6.260990 3.519766 5.642147 4.066711 5.720788 7.671820 6.793208 4.309429 4.473097 8.446906 8.097789 4.878031 5.031527 2.155730 5.190952 0.000000 6.013768 8.987308 2.672701 2.608221 4.144960 4.649876 6.262139 6.998868 8.468058 2.181516 4.856131 2.710456 5.094100 3.464224 1.093559 3.946619 5.895504 5.591929 2.182568 3.467339 7.007722 6.739423 7.298322 7.353368 8.247304 0.000000 6.242754 10.805286 4.594015 5.831181 4.818357 2.634123 4.825519 6.099581 6.174216 3.446849 3.944124 4.682129 6.230214 2.167831 3.945922 1.093134 6.868806 7.211346 3.430109 2.181775 8.272328 8.560580 4.923363 9.001792 6.723825 5.039445 0.000000 4.967121 4.963999 7.701148 3.058667 2.683229 4.721778 4.023302 3.495513 5.801973 4.419326 3.659546 3.150149 2.162336 5.055066 5.379406 6.410642 3.419109 1.092944 6.630479 7.101462 3.926704 2.173762 5.393039 3.419445 4.771934 5.346286 7.053789 0.000000 7.681439 12.101742 2.630100 6.206744 6.151323 4.614300 6.940706 8.136043 8.579298 3.926051 5.763382 5.400393 7.564002 3.452051 3.447616 2.185145 8.261769 8.431145 2.174782 1.093660 9.643960 9.786300 7.290893 10.307953 8.971015 4.351706 2.546480 8.167210 0.000000 2.908094 2.921748 10.028710 5.444490 4.667745 6.509534 5.156663 4.904905 6.001290 6.724605 5.355266 5.503758 3.451014 7.110670 7.753229 8.421818 2.179396 3.926206 8.929999 9.254731 1.092384 3.457712 5.822820 2.185499 5.438201 7.760780 8.890178 5.019072 10.281313 0.000000 5.725739 2.924767 9.887307 4.804343 4.655099 6.888780 5.639003 4.737288 6.904488 6.652461 5.657673 5.226992 3.441910 7.341243 7.551998 8.744745 3.908235 2.178895 8.886038 9.442733 3.452374 1.092620 6.846080 2.179163 5.682151 7.339909 9.370652 2.517089 10.528093 4.356481 0.000000 4.247388 8.435889 8.163678 6.359432 4.128651 2.780332 2.181645 3.327131 2.180332 5.128189 2.844527 5.205295 4.797389 4.067489 6.428731 4.686400 4.899433 5.875813 6.782295 6.062997 6.007190 6.840408 1.084908 6.869961 3.220087 7.282973 4.317895 6.169473 6.745522 6.402317 7.745853 0.000000 5.587057 6.378476 10.810463 7.210874 5.073911 5.438654 3.193573 2.133671 2.192522 7.213944 4.522513 6.494986 4.716120 6.744334 8.613086 7.832897 4.914767 4.868548 9.435510 9.124380 5.220247 5.184163 3.201378 5.330287 1.086585 9.131903 7.765751 5.155464 10.003469 5.739913 5.681931 4.236499 0.000000 0.3137633 0.1222028 0.0997337 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= 264 264 264 264 264 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 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= 15225 NPrTT= 78362 LenC2= 12675 LenP2D= 39873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.97D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 264 264 264 264 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1981.47141293576 -1980.69631262187 0.775100313893 -1981.30072739460 -0.604414772732 -1981.61174998690 -0.311022592304 -1981.89230317847 -0.280553191562 -1981.89723327897 -0.004930100501 -1981.90520860389 -0.007975324924 -1981.90663303039 -0.001424426503 -1981.90670180777 -0.000068777381 -1981.90671605246 -0.000014244686 -1981.90677554379 -0.000059491332 -1981.90677170852 0.000003835275 -1981.90677720086 -0.000005492340 -1981.90677717315 0.000000027703 -1981.90677736974 -0.000000196590 -1981.90677738428 -0.000000014540 -1981.90677738502 -0.000000000732 -1981.90677738522 -0.000000000203 -1981.90677738521 0.000000000009 -1981.90677739 19 1.976317936140e+03 -9.468993181882e+03 3.108557295329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737680. IVT= 260572 IEndB= 260572 NGot= 939524096 MDV= 143118869 LenX= 143118869 LenY= 143038904 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17295862e-01 5.26367683e-01 3.08655912e-02 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 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022514917 0.006046151 -0.032176100 -0.039171764 -0.016072931 -0.003319691 0.036818940 -0.027447241 0.003928454 -0.028895727 -0.042809210 0.011568351 -0.005429178 0.003629201 -0.005505339 0.010015820 0.009187054 0.001650070 0.038271672 -0.023864725 -0.018974441 -0.025532752 -0.009125355 0.025825867 -0.020259941 0.024700819 -0.002939618 -0.009961376 -0.003193151 0.003883307 -0.005621815 -0.002760274 0.003071857 0.040627919 0.017287308 -0.009282791 0.013630184 0.009117355 0.011806557 0.000473404 0.017665234 -0.007342719 0.005689648 -0.012970237 0.003699809 0.012367472 0.008884697 -0.004568878 -0.017064782 -0.005938935 0.016197707 -0.007316707 -0.008928325 0.008003694 -0.040127002 0.017970579 -0.001153446 0.009371328 0.014227338 -0.004603403 -0.008846710 -0.004502480 -0.011316324 -0.001705044 -0.001160535 0.015809519 0.036146632 0.011403293 -0.029001572 0.028088248 0.012076360 0.000676586 -0.040047521 0.004737441 0.023188626 -0.005094086 -0.004586646 0.001670902 -0.002365969 0.004147393 -0.000920100 0.003108655 0.002673779 0.000755235 0.005849172 0.001355248 -0.000919422 -0.000812523 -0.000864830 -0.004026609 -0.003850599 -0.001329960 0.003022344 0.003228581 -0.000565117 -0.001164592 -0.004099094 0.001010703 0.002456159 0.042809210 0.016187536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1981.93874834954 -1981.93878777215 -0.000039422604 -1981.93878782108 -0.000000048938 -1981.93878808828 -0.000000267193 -1981.93878825170 -0.000000163420 -1981.93878826316 -0.000000011467 -1981.93878826363 -0.000000000462 -1981.93878826374 -0.000000000111 -1981.93878826377 -0.000000000035 -1981.93878826 9 1.974603086103e+03 -9.396676555915e+03 3.073527982633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737680. IVT= 260572 IEndB= 260572 NGot= 939524096 MDV= 143118869 LenX= 143118869 LenY= 143038904 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733985 -100.722540 -24.294991 -18.773118 -14.120134 -14.103342 -14.061539 -14.038198 -14.025879 -10.062827 -10.043657 -10.018650 -10.001563 -9.995485 -9.993306 -9.991506 -9.985081 -9.972764 -9.961198 -9.951289 -9.951262 -9.947598 -9.947022 -9.946616 -9.944153 -9.212844 -9.201523 -7.038757 -7.027449 -7.024826 -7.024413 -7.013522 -7.013049 -1.124786 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1.921892 5.855768 5.869290 5.882527 5.889915 5.890733 5.912550 8.767795 8.862712 22.225770 22.310589 22.397865 22.425611 22.443945 22.451364 22.482528 22.529062 22.548168 22.576431 22.609347 22.634032 22.652892 22.663892 22.741162 22.744489 31.417837 31.441651 31.464058 31.514226 31.540778 41.544982 52.972245 217.664534 217.777679 137.016838 137.016873 37.167737 29.116765 22.043462 22.044235 22.047615 22.044425 22.047204 15.957340 15.955424 15.957158 15.955078 15.956579 15.954609 15.955227 15.953907 15.954124 15.951902 15.953741 15.954485 15.954110 15.953054 15.954267 15.954625 21.398408 21.398129 20.479163 20.478888 20.497804 20.497887 20.497651 20.497821 3.666467 1.871603 2.299022 2.138469 1.988451 2.059185 1.962810 1.796651 2.589997 1.997320 2.374682 1.736086 1.945915 1.922640 2.059724 1.860750 1.810269 1.696125 1.549364 1.877575 1.792033 1.835940 1.535353 1.752733 1.504203 2.109001 1.423367 1.488610 1.770982 1.479264 1.736246 1.654083 1.476452 1.400501 1.261264 1.562736 1.898133 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2.293300 2.245893 2.391638 3.004292 2.420945 2.660972 2.510568 2.213331 2.653367 2.168897 3.048172 2.223402 2.476367 2.820298 2.315184 2.725510 2.432873 2.468455 2.898560 2.486880 2.632928 2.741590 2.472255 2.674390 2.673026 2.321747 2.483984 2.633918 2.572165 2.519833 2.731634 2.614347 2.937467 3.219442 2.926174 2.798996 2.867511 2.922566 2.959325 2.926050 2.911248 2.943837 2.989222 2.924007 2.980916 3.004668 3.048072 2.977625 3.007161 3.146123 3.103483 3.081662 2.798308 2.955036 2.812051 3.034298 3.161391 3.059348 2.948247 3.693125 4.046707 2.922247 3.539669 3.340463 4.235026 4.366373 5.213748 6.410174 16.517733 16.513757 16.554476 16.564001 16.549419 16.514247 34.844526 34.911373 57.406589 57.405077 57.397312 57.398430 57.401733 57.409354 57.406088 57.402357 57.406918 57.405475 57.396559 57.400768 57.397396 57.395547 57.383502 57.385219 80.092396 80.054398 80.068985 80.069502 80.070253 105.842796 135.434519 561.895545 562.026104 1.974603086103D+03 PT5155.300S 2017-06-17T22:46:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H 0.031134 0.021921 -0.159095 -0.194404 -0.346576 -0.016253 -0.157078 0.003617 -0.051234 0.165055 0.190930 0.127591 0.655792 0.096477 -0.492577 -0.318094 -0.346903 -0.274276 0.338276 -0.370276 -0.191322 -0.223489 -0.192378 -0.183126 -0.334960 0.299901 0.269790 0.275750 0.266775 0.276718 0.262190 0.297006 0.273115 0.00000 -14.10334 -14.06154 -14.03820 -14.02588 -10.06283 -10.04366 -10.01865 -10.00156 -9.99548 -9.99331 -9.99151 -9.98508 -9.97276 -9.96120 -9.95129 -9.95126 -9.94760 -9.94702 -9.94662 -9.94415 -9.21284 -9.20152 -7.03876 -7.02745 -7.02483 -7.02441 -7.01352 -7.01305 -1.12479 -1.02884 -0.99520 -0.95009 -0.88823 -0.85814 -0.84223 -0.82136 -0.81268 -0.79771 -0.77584 -0.73841 -0.71854 -0.71065 -0.69818 -0.66130 -0.63696 -0.60308 -0.59502 -0.58758 -0.57684 -0.57437 -0.54008 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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 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-0.78311 0.48698 -0.06191 -0.11348 0.48675 -0.77416 -1.17641 2.17512 0.06210 -1.64656 -0.56160 0.46696 1.14692 0.11246 1.72269 0.42913 -0.60909 0.15580 -0.06113 -0.20388 -0.59239 0.17945 -1.22606 -1.26933 -0.22046 -0.68986 -0.05673 0.00719 -0.01477 -0.01539 0.02034 -0.00331 0.00591 -0.02243 0.01764 0.03877 -0.03734 0.02194 0.00672 -0.12831 0.06829 0.00332 -0.00532 0.00811 -0.00837 -0.01274 0.00294 -0.00245 -0.01325 0.00628 0.00365 -0.00035 -0.00174 -0.03928 -0.06368 -0.05667 0.02959 -0.00578 0.00037 0.00370 0.00771 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22400 0.97499 1.00953 1.09171 0.93161 1.79931 1.80061 1.78732 0.22741 0.22759 0.22847 0.88120 0.89451 0.72748 0.88176 0.92642 0.66376 0.74384 1.22401 0.97472 1.01020 1.09103 0.92704 1.78484 1.79906 1.80349 0.22869 0.22794 0.22709 0.69561 0.87263 0.93454 0.61673 0.90401 0.96255 1.13099 0.86131 1.02693 0.91701 1.21120 1.31029 1.39380 0.39418 0.44223 0.50410 1.13253 0.85913 0.97624 0.86357 1.30557 1.04525 1.02261 0.42010 0.22356 0.36133 1.15921 0.83090 0.81805 0.78314 0.97218 0.96275 1.14439 0.15344 0.08756 0.44073 1.15966 0.83033 0.87921 0.74973 0.91556 1.13678 0.90539 -0.11689 0.28480 0.29428 1.15928 0.83085 0.84209 0.71418 0.98460 1.03104 1.04636 0.13035 0.20776 0.26401 1.16013 0.82992 0.91581 0.83948 0.80952 1.06091 0.93682 0.02515 0.19995 0.23887 1.15991 0.83022 0.90142 0.76250 0.91170 1.06831 0.90745 0.06144 0.29977 0.18553 1.17428 0.81381 0.74910 0.47567 0.90274 0.91258 0.81479 -0.04042 -0.21554 0.21698 1.17432 0.81437 0.77864 0.20790 0.88717 0.82612 0.84205 -0.01288 0.10325 0.17294 1.17451 0.81382 0.78875 0.23724 0.88525 0.84687 0.76017 0.12167 0.07157 0.16624 1.17430 0.81398 0.75743 0.31775 0.80052 0.85773 0.93030 -0.09005 0.13288 -0.32439 1.17435 0.81388 0.76242 0.39763 0.89821 0.88931 0.80274 -0.06108 0.04269 0.20171 1.17432 0.81402 0.74978 0.58721 0.89996 0.96143 0.77474 0.10417 0.19072 0.21645 1.17439 0.81402 0.75560 0.54831 0.90346 0.94861 0.76006 0.01429 0.16627 0.22203 1.17447 0.81380 0.74251 0.73170 0.90096 0.83884 0.79955 0.09346 0.21954 -0.04425 1.17440 0.81399 0.76141 0.52507 0.89557 0.78049 0.93193 0.06223 0.17234 0.14743 1.17452 0.81396 0.78041 0.33083 0.78933 0.86081 0.83783 -0.02642 -0.08093 0.17937 1.17437 0.81411 0.75455 0.55330 0.95800 0.89495 0.76924 0.15446 0.04366 0.23183 1.17434 0.81404 0.75073 0.53176 0.88176 0.80770 0.94058 0.05407 0.16404 0.09633 1.17436 0.81410 0.75349 0.53184 0.89162 0.80694 0.92430 0.05521 0.20210 0.06692 1.17443 0.81422 0.78858 0.41957 0.91973 0.78987 0.85724 0.10608 0.12054 0.15440 1.17451 0.81398 0.75169 0.66248 0.77051 0.81119 0.94976 -0.00221 0.19370 -0.01441 1.17445 0.81422 0.79411 0.45324 0.92943 0.81597 0.82933 0.14658 0.14524 0.17981 0.50225 0.19767 0.51047 0.21890 0.51093 0.23144 0.50805 0.22397 0.50598 0.21030 0.50983 0.22617 0.50559 0.19810 0.50974 0.21842 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 F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H -0.021526 -0.028014 -0.192049 -0.209881 -0.352357 -0.038850 -0.210517 -0.016562 -0.088255 0.196017 0.206129 0.133914 0.629552 0.078140 -0.472801 -0.307032 -0.270581 -0.264863 0.340287 -0.348469 -0.215352 -0.220880 -0.144660 -0.111202 -0.282377 0.300081 0.270628 0.257634 0.267979 0.283724 0.263998 0.296309 0.271836 0.00000 3.57484289e-01 4.84908766e-01 1.73052057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9086 1.2325 0.4399 1.5932 -152.6444 -171.7882 -150.2729 12.3527 -5.8827 -0.0410 5.5908 -13.5530 7.9622 12.3527 -5.8827 -0.0410 175.6000 17.7979 60.6317 82.6175 75.8962 14.6243 34.7389 6.6579 24.2144 -13.8053 -9266.3110 -3734.9203 -946.2215 -107.6116 -183.1801 -229.6099 152.9264 -103.1272 69.9568 -2132.7123 -1630.7901 -699.2327 55.4933 -116.6174 -77.5395 0 -1981.9387883 7.279E-9 4.243E-5 4.156593,-10.0763249,5.9197318,9.1838997,-4.3736736,-0.0304927 C01[X(C16H8Cl2F1N5O1)] 0.3574843 0.4849088 0.1730521 @ -0.000001453 0.000006100 -0.000016005 -0.000029660 -0.000022344 0.000005224 0.000053821 -0.000036628 0.000002388 0.000040574 -0.000025485 -0.000005183 0.000064997 -0.000083496 -0.000012270 -0.000008417 -0.000042562 0.000006160 -0.000073288 -0.000004413 0.000053188 0.000020544 0.000015457 -0.000100081 -0.000027647 -0.000114643 -0.000044010 0.000001756 -0.000046422 0.000000648 0.000014064 0.000066203 -0.000011648 -0.000119906 0.000115707 -0.000007659 -0.000011778 -0.000004385 -0.000002423 0.000028829 0.000028992 -0.000001219 0.000036705 0.000003191 -0.000005880 -0.000047433 -0.000012808 0.000003251 -0.000006021 -0.000029292 0.000073585 0.000027349 0.000024158 -0.000018775 -0.000081753 0.000100030 -0.000016231 0.000022847 -0.000034089 0.000007681 0.000000844 0.000000828 -0.000060458 -0.000055054 -0.000022313 -0.000017510 -0.000071970 0.000029424 0.000086448 0.000094283 0.000030793 0.000053350 0.000128781 0.000054536 0.000024313 -0.000000158 0.000010625 -0.000005877 0.000005103 0.000002316 -0.000001705 0.000000073 0.000002538 0.000000353 -0.000013341 0.000002395 -0.000006696 0.000003261 0.000003199 0.000019493 0.000004397 -0.000001902 -0.000008014 -0.000002412 -0.000007332 0.000007439 0.000002064 -0.000008376 -0.000001875 368.10850319999975 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000086417 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H8Cl2FN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.10850319999975 0 1 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20868.inp" -scrdir="/scratch/" chk=000086417-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 000086417 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 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000276 0.000072 0.056540 0.019058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137736e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.6066876598 282 656 282 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 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 0 368.10850319999975 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.545121 0.000000 7.817848 11.536463 0.000000 4.337545 6.407496 5.190664 0.000000 3.083327 6.070720 6.143155 2.357160 0.000000 4.174990 8.261153 5.604017 4.161178 2.415673 0.000000 3.546150 6.712325 7.743471 4.781995 2.427859 2.326457 0.000000 4.137874 5.910177 8.736504 5.146126 2.960845 3.571875 1.411960 0.000000 4.814296 7.505074 9.756653 6.982433 4.631006 4.159580 2.239870 2.327604 0.000000 4.616265 8.239212 3.695909 2.428803 2.462669 2.472713 4.197946 5.103904 6.355921 0.000000 3.372299 6.972067 6.353884 3.621453 1.403683 1.316221 1.421974 2.492113 3.613645 2.776513 0.000000 3.865096 6.802949 4.909004 1.257791 1.456314 2.905168 3.769135 4.368979 6.002017 1.474746 2.480436 0.000000 2.805254 4.620228 7.356848 2.741938 1.451195 3.737017 2.892147 2.845558 4.767131 3.774042 2.515526 2.464816 0.000000 4.702939 8.837277 4.202875 3.693629 2.791866 1.402051 3.620943 4.765734 5.555751 1.431023 2.333727 2.516813 4.231734 0.000000 5.704277 9.187202 2.412543 2.903567 3.772639 3.762680 5.613959 6.496431 7.758884 1.417163 4.192934 2.496657 4.950157 2.473961 0.000000 5.850186 10.247707 3.695562 4.889374 4.213886 2.432616 4.757950 5.976413 6.431373 2.465248 3.625123 3.815578 5.650414 1.422731 2.853067 0.000000 1.817901 4.083114 8.104735 3.622416 2.489945 4.437932 3.373233 3.390986 4.853072 4.631998 3.268090 3.428910 1.412223 4.999132 5.764274 6.355993 0.000000 4.112726 4.096309 8.009100 3.086158 2.478374 4.741733 3.772717 3.247757 5.473684 4.574715 3.536875 3.182861 1.410014 5.179227 5.615932 6.591496 2.432286 0.000000 6.637328 10.513248 1.404392 4.295050 4.870738 4.200025 6.351692 7.377085 8.352377 2.410194 4.973505 3.761556 6.162102 2.798634 1.396236 2.425152 6.929838 6.899090 0.000000 6.729416 11.018215 2.416749 5.138572 5.081036 3.717854 6.028976 7.189281 7.804395 2.832950 4.782400 4.307357 6.486323 2.449185 2.472340 1.402719 7.213056 7.346057 1.415765 0.000000 2.778691 2.779940 9.347908 4.579147 3.787497 5.809373 4.477645 4.146019 5.586969 5.948491 4.591906 4.647736 2.460938 6.393350 7.006741 7.759052 1.407637 2.833830 8.230177 8.588621 0.000000 4.633278 2.790483 9.255108 4.147750 3.772747 6.045790 4.791390 4.031518 6.147020 5.895514 4.787215 4.456649 2.449162 6.532482 6.874226 7.951808 2.815662 1.407280 8.196051 8.696541 2.466171 0.000000 4.060928 7.606021 8.475733 6.041254 3.701500 2.898381 1.391899 2.294526 1.345798 5.154807 2.515698 4.963547 4.157067 4.282592 6.536744 5.141371 4.333716 5.092707 7.073314 6.508801 5.346010 5.989642 0.000000 4.082777 1.816362 9.843465 4.768854 4.254383 6.467646 5.057128 4.396552 6.172020 6.456185 5.187606 5.035923 2.803892 7.024198 7.464755 8.437177 2.410895 2.422397 8.767600 9.224935 1.407743 1.409565 6.071504 0.000000 4.795342 6.479106 9.833521 6.464184 4.216321 4.392845 2.144291 1.355808 1.398930 6.260990 3.519766 5.642147 4.066711 5.720788 7.671820 6.793208 4.309429 4.473097 8.446906 8.097789 4.878032 5.031527 2.155730 5.190953 0.000000 6.013768 8.987308 2.672701 2.608221 4.144959 4.649876 6.262139 6.998867 8.468058 2.181517 4.856131 2.710456 5.094100 3.464224 1.093559 3.946619 5.895503 5.591929 2.182569 3.467339 7.007722 6.739423 7.298322 7.353369 8.247304 0.000000 6.242753 10.805285 4.594016 5.831182 4.818357 2.634123 4.825519 6.099581 6.174215 3.446848 3.944124 4.682129 6.230214 2.167830 3.945922 1.093134 6.868805 7.211345 3.430109 2.181776 8.272328 8.560579 4.923362 9.001793 6.723824 5.039445 0.000000 4.967121 4.963999 7.701148 3.058667 2.683229 4.721778 4.023301 3.495513 5.801973 4.419326 3.659546 3.150149 2.162336 5.055066 5.379406 6.410642 3.419109 1.092944 6.630480 7.101463 3.926705 2.173762 5.393039 3.419445 4.771934 5.346286 7.053789 0.000000 7.681439 12.101742 2.630100 6.206744 6.151323 4.614300 6.940707 8.136043 8.579298 3.926051 5.763383 5.400393 7.564003 3.452051 3.447617 2.185145 8.261769 8.431145 2.174781 1.093660 9.643960 9.786300 7.290892 10.307954 8.971015 4.351706 2.546480 8.167210 0.000000 2.908094 2.921748 10.028709 5.444490 4.667746 6.509534 5.156662 4.904905 6.001290 6.724605 5.355266 5.503758 3.451015 7.110670 7.753228 8.421818 2.179397 3.926207 8.929999 9.254730 1.092384 3.457713 5.822820 2.185499 5.438202 7.760780 8.890177 5.019073 10.281313 0.000000 5.725738 2.924766 9.887308 4.804343 4.655100 6.888780 5.639002 4.737287 6.904488 6.652461 5.657673 5.226992 3.441910 7.341243 7.551997 8.744745 3.908235 2.178895 8.886038 9.442733 3.452374 1.092620 6.846080 2.179163 5.682152 7.339909 9.370652 2.517089 10.528093 4.356481 0.000000 4.247387 8.435889 8.163678 6.359432 4.128651 2.780332 2.181645 3.327132 2.180332 5.128189 2.844527 5.205295 4.797389 4.067489 6.428730 4.686399 4.899433 5.875814 6.782294 6.062997 6.007190 6.840408 1.084908 6.869961 3.220087 7.282972 4.317894 6.169473 6.745522 6.402317 7.745853 0.000000 5.587056 6.378476 10.810463 7.210874 5.073911 5.438654 3.193572 2.133671 2.192522 7.213944 4.522513 6.494985 4.716120 6.744334 8.613085 7.832896 4.914766 4.868548 9.435509 9.124380 5.220247 5.184163 3.201377 5.330287 1.086584 9.131903 7.765750 5.155464 10.003468 5.739913 5.681932 4.236499 0.000000 C16H8Cl2FN5O 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 0 368.10850319999975 AuxInfo=1/0/N:22,20,16,18,21,15,25,23,24,19,10,17,14,13,12,11,2,1,3,9,8,6,7,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2,25.1/rA:33ClClFO1NN2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;;s5s6s7;s4s5s10;s5;s6s10;s10;s14;s1s13;s13;s3s15;s16s19;s17;s18;s7s9;s2s21s22;s8s9;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137633 0.1222028 0.0997337 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= 15225 NPrTT= 78362 LenC2= 12675 LenP2D= 39873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.97D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 263 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1981.53157280893 -1980.66993254670 0.861640262234 -1981.28421251575 -0.614279969051 -1981.66901094117 -0.384798425425 -1981.91143205800 -0.242421116826 -1981.92869102801 -0.017258970011 -1981.93714733254 -0.008456304529 -1981.93878126170 -0.001633929161 -1981.93885624317 -0.000074981472 -1981.93887384866 -0.000017605483 -1981.93883260499 0.000041243665 -1981.93883181498 0.000000790013 -1981.93883312306 -0.000001308087 -1981.93883327047 -0.000000147409 -1981.93883342351 -0.000000153037 -1981.93883342965 -0.000000006144 -1981.93883343014 -0.000000000488 -1981.93883343026 -0.000000000118 -1981.93883343017 0.000000000095 -1981.93883343 19 1.974602926306e+03 -9.396676077227e+03 3.073527629831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738136. IVT= 261028 IEndB= 261028 NGot= 939524096 MDV= 143118413 LenX= 143118413 LenY= 143038448 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= 39903 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807487305. 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= 39903 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= 1.78D-14 1.00D-09 XBig12= 8.35D+02 1.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.48D+02 2.53D+00. 99 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.33D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.79D-03 4.09D-03. 97 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 6.73D-07 6.46D-05. 32 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 8.89D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.56D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 528 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.318 4.104 219.955 -22.424 17.873 144.448 650.098 -10.330 468.401 -59.410 66.317 291.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3944.600S 2017-06-17T23:03:29.000+02:00 -100.73402 -100.72255 -24.29499 -18.77311 -14.12013 -14.10335 -14.06153 -14.03821 -14.02587 -10.06284 -10.04365 -10.01864 -10.00157 -9.99549 -9.99330 -9.99151 -9.98507 -9.97276 -9.96118 -9.95129 -9.95126 -9.94760 -9.94702 -9.94661 -9.94415 -9.21287 -9.20153 -7.03879 -7.02746 -7.02486 -7.02444 -7.01353 -7.01306 -1.12478 -1.02884 -0.99520 -0.95009 -0.88823 -0.85814 -0.84224 -0.82136 -0.81269 -0.79771 -0.77585 -0.73841 -0.71854 -0.71066 -0.69818 -0.66130 -0.63696 -0.60307 -0.59502 -0.58758 -0.57684 -0.57437 -0.54008 -0.53531 -0.53066 -0.49406 -0.47917 -0.47324 -0.46313 -0.45319 -0.44907 -0.44486 -0.43057 -0.42577 -0.42208 -0.41789 -0.41036 -0.40761 -0.39641 -0.39254 -0.38430 -0.37239 -0.37164 -0.36706 -0.36391 -0.34709 -0.33531 -0.33347 -0.31197 -0.29937 -0.29376 -0.29212 -0.28685 -0.28274 -0.27238 -0.26864 -0.26481 -0.25524 -0.24923 -0.24452 -0.23783 -0.22962 -0.11263 -0.10903 -0.07786 -0.07388 -0.06140 -0.05706 -0.04072 -0.02190 -0.01609 -0.00616 0.02950 0.05598 0.06541 0.07891 0.08121 0.08839 0.09436 0.10350 0.11395 0.11794 0.12372 0.12495 0.13122 0.13655 0.14333 0.14738 0.15459 0.16502 0.16890 0.18007 0.18888 0.19131 0.21345 0.22050 0.22773 0.23124 0.23498 0.24271 0.24497 0.25543 0.25768 0.26560 0.26877 0.27573 0.28138 0.28626 0.28951 0.29141 0.30295 0.31460 0.31850 0.32031 0.32442 0.32713 0.32984 0.33418 0.33607 0.34472 0.34798 0.35257 0.35584 0.36312 0.36891 0.37068 0.38019 0.38582 0.38658 0.39335 0.39668 0.40406 0.41255 0.41423 0.42376 0.43178 0.45178 0.45731 0.46044 0.47025 0.47644 0.48936 0.49088 0.49802 0.50904 0.51836 0.52277 0.53868 0.55018 0.56629 0.57221 0.57832 0.58482 0.59525 0.60227 0.60416 0.61305 0.61626 0.62633 0.64301 0.64987 0.66655 0.67289 0.67744 0.69651 0.70334 0.71688 0.72916 0.73489 0.74098 0.75285 0.77366 0.78200 0.79079 0.79949 0.81505 0.83265 0.83286 0.84738 0.85766 0.87667 0.87917 0.88765 0.90999 0.92041 0.92709 0.94090 0.95399 0.96704 0.97784 0.98334 0.99474 1.02063 1.03020 1.03959 1.07765 1.08669 1.10689 1.12066 1.12760 1.15091 1.16757 1.17052 1.18299 1.20575 1.27413 1.28615 1.32577 1.36286 1.40684 1.42593 1.44342 1.49634 1.52800 1.70776 1.92189 5.85575 5.86926 5.88250 5.88990 5.89070 5.91252 8.76778 8.86269 22.22577 22.31059 22.39786 22.42562 22.44395 22.45137 22.48252 22.52907 22.54817 22.57644 22.60934 22.63404 22.65289 22.66390 22.74117 22.74448 31.41784 31.44166 31.46406 31.51422 31.54077 41.54499 52.97225 217.66452 217.77765 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 F O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H -0.021339 -0.027976 -0.192040 -0.209968 -0.352533 -0.038784 -0.210338 -0.016524 -0.088262 0.196011 0.205709 0.134154 0.629556 0.078398 -0.472898 -0.307136 -0.270747 -0.264757 0.340263 -0.348441 -0.215280 -0.220891 -0.144465 -0.111240 -0.282491 0.300088 0.270636 0.257586 0.267953 0.283685 0.264001 0.296171 0.271897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl F O N N N N N C C C C C C C C C C C C C C C C -0.021339 -0.027976 -0.192040 -0.209968 -0.352533 -0.038784 -0.210338 -0.016524 -0.088262 0.196011 0.205709 0.134154 0.629556 0.078398 -0.172810 -0.036500 -0.270747 -0.007171 0.340263 -0.080488 0.068405 0.043111 0.151706 -0.111240 -0.010594 0.00000 -4.07620392e-01 4.26685630e-01 -2.10405460e-01 3.54317536e+02 4.10409080e+00 2.19955463e+02 -2.24242862e+01 1.78730352e+01 1.44447544e+02 -4.2840 -1.8791 0.0015 0.0016 0.0017 4.0800 26.6451 29.2111 32.0855 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 26.4976 29.1666 32.0700 44.4950 54.0559 92.0878 98.7956 134.5858 144.1432 166.5451 170.2236 176.1955 212.9448 232.8913 253.0649 276.6353 310.8541 347.2097 367.4874 371.1389 389.9455 403.6349 437.5031 438.6868 450.7622 503.3003 505.9874 540.3736 546.5679 567.2494 600.7570 625.3637 640.0499 656.9991 665.6369 683.3441 691.5236 702.6768 742.9078 764.5599 782.3705 796.1919 825.6191 827.9656 839.8432 855.7167 863.6536 898.5681 911.1074 913.1024 931.2540 950.0541 959.8433 966.5016 1019.3752 1058.7839 1081.7166 1089.8068 1105.1145 1122.1473 1142.4399 1147.9729 1170.4209 1207.3522 1214.7159 1234.2066 1244.1564 1254.8347 1260.8999 1307.0304 1328.9955 1362.2110 1380.1418 1391.2295 1405.7973 1430.8643 1437.4520 1460.6550 1472.7030 1552.9270 1570.3933 1577.1234 1594.5958 1620.9615 1633.8255 3167.8814 3170.0410 3178.6898 3185.5900 3186.8450 3189.0231 3256.6290 3272.8116 8.9589 11.5080 9.6275 7.7627 7.6455 10.6661 7.7284 6.9483 6.7905 6.6875 10.0787 11.8866 12.7170 10.7738 8.3686 10.0188 9.3767 7.5491 7.3316 11.0635 6.8108 5.8498 4.7957 8.9897 3.6713 5.3990 8.3254 8.5624 5.1823 4.0016 6.7022 5.3768 6.2146 3.2807 7.2496 9.9094 5.1208 5.5169 6.5265 7.5232 3.9432 3.3151 1.9088 1.4846 1.5864 1.3979 1.4163 7.6244 1.4948 7.6296 5.3255 3.4762 1.6748 1.3464 4.0577 2.7989 2.7570 2.9108 1.8312 3.8022 1.3385 2.2871 2.2446 2.5327 2.9627 2.3315 1.8981 1.8181 2.3426 4.9311 3.7146 5.3005 5.2962 8.4108 7.2326 3.8303 5.7101 2.8105 3.5711 11.8686 8.2978 8.9624 7.4927 7.8482 11.5701 1.0890 1.0894 1.0933 1.0937 1.0983 1.0979 1.0979 1.1020 0.0037 0.0058 0.0058 0.0091 0.0132 0.0533 0.0444 0.0742 0.0831 0.1093 0.1721 0.2174 0.3398 0.3443 0.3158 0.4517 0.5338 0.5362 0.5834 0.8979 0.6102 0.5615 0.5408 1.0193 0.4395 0.8058 1.2558 1.4731 0.9121 0.7586 1.4252 1.2389 1.5000 0.8343 1.8925 2.7263 1.4428 1.6049 2.1223 2.5911 1.4221 1.2382 0.7666 0.5996 0.6593 0.6031 0.6224 3.6271 0.7311 3.7479 2.7211 1.8486 0.9091 0.7410 2.4843 1.8486 1.9007 2.0368 1.3177 2.8209 1.0293 1.7758 1.8116 2.1752 2.5756 2.0925 1.7311 1.6867 2.1944 4.9632 3.8655 5.7950 5.9438 9.5915 8.4215 4.6204 6.9515 3.5328 4.5634 16.8637 12.0567 13.1343 11.2251 12.1498 18.1969 6.4390 6.4499 6.5088 6.5395 6.5717 6.5783 6.8603 6.9548 0.8898 0.5698 0.3890 0.2071 0.3121 1.0877 1.3550 0.9243 0.3289 0.1574 0.4565 3.0038 0.1890 1.7180 2.4128 0.3380 0.4021 0.3879 4.0096 3.4551 5.8548 1.5195 2.5944 22.4089 6.4090 2.2060 11.3239 1.2846 6.3498 11.9259 12.5472 3.8747 7.4440 26.7352 8.7727 1.4175 2.3521 4.9035 34.6199 56.9845 1.9996 23.5168 7.3676 27.5455 54.4644 13.1842 17.6525 33.1362 19.7952 4.8515 25.0246 67.8319 14.5123 0.5367 21.7324 34.3633 56.6305 9.7487 9.8922 26.1323 5.3900 11.3212 31.3871 21.9099 64.5054 39.3301 56.5432 22.0782 0.7733 20.1554 77.8418 8.7770 23.3067 142.0277 75.1950 39.0889 102.3838 204.7124 96.5159 290.7587 40.7707 25.1134 83.3028 77.0485 230.6268 1.4186 1.5609 4.9641 0.8848 3.1509 0.9237 0.1206 4.7466 17 17 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.18 -0.15 -0.02 0.00 0.03 0.16 0.04 0.00 0.12 0.00 0.04 -0.28 0.01 0.02 -0.10 0.03 0.01 0.06 0.02 0.01 -0.06 -0.06 0.03 -0.19 0.07 -0.02 -0.08 0.02 0.02 -0.05 0.02 0.02 -0.03 0.01 0.03 -0.16 0.01 0.02 -0.06 0.03 0.01 0.08 0.02 0.02 -0.04 0.05 -0.01 0.21 -0.07 -0.04 -0.01 0.09 0.09 -0.04 0.04 0.01 0.10 0.05 -0.01 0.23 -0.07 -0.04 0.06 0.08 0.09 0.02 0.10 -0.02 0.00 0.00 0.03 0.07 -0.03 0.01 -0.19 0.01 0.03 -0.14 0.06 -0.01 0.31 0.15 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