Gaussian 09 GINC-KIMIK2028 CBGUSER 000247892 EM64L-G09RevD.01 28-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 304.61410959999984 0 1 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8141.inp" -scrdir="/scratch/" chk=000247892.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247892 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 35 19 19 19 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 2 2 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 15 15 16 16 19 19 20 20 21 18 17 17 17 9 10 13 11 13 10 18 14 18 12 22 23 11 14 15 16 24 17 19 25 20 26 21 27 21 28 29 1.7102 1.3402 1.34 1.3379 1.4771 1.3959 1.4283 1.4015 1.3407 1.3677 1.357 1.3451 1.386 1.5097 1.1217 1.1151 1.4585 1.4105 1.4014 1.4023 1.0848 1.5226 1.398 1.0881 1.3972 1.0922 1.3986 1.0894 1.399 1.0898 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 10 14 5 5 5 12 12 22 5 5 7 6 6 10 9 9 15 5 5 6 8 8 11 12 12 19 12 12 20 2 2 2 3 3 4 1 1 7 15 15 21 16 16 21 19 19 20 5 5 5 6 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 13 13 13 18 18 12 22 23 22 23 23 7 11 11 10 14 14 15 16 16 6 24 24 11 17 17 19 25 25 20 26 26 3 4 14 4 14 14 7 8 8 21 27 27 21 28 28 20 29 29 126.0866 127.4723 106.1991 106.0568 113.402 118.587 110.7678 108.6503 108.8203 110.3064 111.7974 106.3519 130.2033 105.7648 124.0262 109.4005 134.2827 116.3168 120.2432 119.6077 120.1489 112.5506 121.7517 125.6951 120.449 118.238 121.313 119.7604 120.5471 119.6922 119.7971 120.0937 120.109 105.0642 104.3918 112.8047 104.4042 112.8429 116.2555 117.074 115.7073 127.2186 120.1639 119.8629 119.9732 120.1362 119.8393 120.0245 119.9932 120.0096 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 13 13 9 9 10 10 13 13 11 11 18 18 10 10 18 18 14 14 5 5 22 22 23 23 5 5 7 7 6 6 10 10 9 9 16 16 9 9 15 15 8 8 8 11 11 11 12 12 25 25 12 12 26 26 15 15 27 27 16 16 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 13 13 10 10 18 18 14 14 18 18 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 22 23 12 22 23 7 11 7 11 6 24 6 24 10 14 5 24 5 11 1 8 11 17 1 7 15 16 15 16 15 16 6 14 6 14 8 17 8 17 19 25 19 25 20 26 20 26 2 3 4 2 3 4 21 27 21 27 21 28 21 28 20 29 20 29 19 29 19 29 92.4218 -28.8915 -144.2929 -81.1325 157.5541 42.1528 4.6065 -176.2482 179.283 -1.5717 176.304 -4.2473 1.7249 -178.8264 0.022 -179.9847 -1.0681 179.5092 178.8738 -0.1337 179.8909 -0.0094 0.0595 -179.931 -179.8544 0.0471 103.5318 -76.6221 -136.1366 43.7094 -18.0183 161.8278 1.0131 -178.9816 -179.7746 0.2308 179.8233 -0.1864 -0.1837 179.8065 179.6272 -0.2001 -0.218 179.9547 -179.7581 0.4271 0.0882 -179.7267 120.6153 -120.4999 0.0818 -59.3751 59.5096 -179.9087 0.2045 -179.8875 -179.9667 -0.0587 0.0558 -179.9099 179.8706 -0.095 -0.0613 179.8922 -179.9692 -0.0157 -0.0694 179.9771 179.8962 -0.0573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 10731 NPrTT= 55742 LenC2= 9090 LenP2D= 29384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.70D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00334 0.00653 0.01136 0.01349 0.01498 0.01669 0.01712 0.01742 0.02077 0.02088 0.02098 0.02101 0.02105 0.02106 0.02111 0.02116 0.02121 0.02142 0.03780 0.04754 0.05034 0.05719 0.06433 0.10214 0.10339 0.10747 0.13226 0.15218 0.15968 0.16000 0.16000 0.16002 0.16009 0.18806 0.21975 0.21999 0.22138 0.22906 0.23506 0.24007 0.24927 0.24979 0.24985 0.25006 0.25009 0.25035 0.25067 0.25939 0.26435 0.30785 0.31446 0.32071 0.32748 0.33874 0.34560 0.34811 0.34846 0.34880 0.34947 0.35033 0.35417 0.36691 0.39118 0.40903 0.41673 0.41734 0.43001 0.43681 0.45120 0.45442 0.45824 0.45895 0.48109 0.48709 0.49380 0.53225 0.53667 0.55029 0.56625 0.58828 RFO step: Lambda=-2.82918965D-08. 1 2 0.00109329 0.00000053 0.00000041 0.00000001 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 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 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 3.40999 2.67554 2.67577 2.63968 2.80899 2.62498 2.65569 2.65497 2.54237 2.55779 2.56135 2.57098 2.56515 2.88079 2.08663 2.08587 2.72674 2.66851 2.67568 2.68040 2.05675 2.87350 2.67213 2.07411 2.66697 2.07288 2.67059 2.06999 2.67459 2.06985 2.07008 2.19693 2.23780 1.84729 1.81303 1.95884 2.05903 1.97036 1.84549 1.88053 1.93770 1.93642 1.88904 2.23847 1.84644 2.19827 1.92559 2.35107 2.00653 2.10435 2.09516 2.08367 1.99236 2.12268 2.16815 2.10389 2.05266 2.12663 2.10122 2.09229 2.08966 2.09869 2.08912 2.09535 1.86369 1.87155 1.93598 1.87145 1.93641 1.97935 2.02173 2.02164 2.23981 2.09418 2.09311 2.09589 2.09704 2.09184 2.09430 2.09153 2.09561 2.09604 1.72674 -0.39510 -2.41208 -1.35559 2.80575 0.78878 0.03809 -3.10364 3.13129 -0.01044 3.10307 -0.03731 0.01138 -3.12899 -0.00025 -3.13888 -0.00684 3.13350 3.13615 -0.00528 -3.14036 0.00356 -0.00001 3.14106 -3.14037 -0.00111 1.89543 -1.24676 -2.31890 0.82209 -0.21749 2.92351 0.00696 -3.13695 -3.13476 0.00451 3.13703 -0.00402 -0.00151 3.14064 -3.13580 0.01167 0.00639 -3.12933 3.13272 -0.01608 -0.00946 3.12492 2.11058 -2.10417 0.00330 -1.03155 1.03689 -3.13882 0.00100 -3.13928 3.13672 -0.00356 0.00517 3.14086 -3.12919 0.00650 -0.00535 3.14058 3.13492 -0.00234 0.00227 3.13953 -3.13341 0.00385 0.00004 -0.00003 -0.00010 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00038 0.00044 0.00032 0.00039 0.00032 0.00038 0.00009 0.00011 0.00002 0.00004 0.00001 -0.00003 -0.00002 -0.00005 0.00007 0.00003 0.00000 -0.00003 -0.00009 -0.00007 -0.00002 0.00000 -0.00094 -0.00090 -0.00088 -0.00091 -0.00086 -0.00085 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00007 -0.00001 -0.00015 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00007 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00000 0.00006 -0.00007 0.00008 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00006 0.00001 -0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 0.00053 0.00058 0.00038 0.00024 0.00029 -0.00008 -0.00014 0.00015 0.00010 0.00016 0.00006 -0.00008 -0.00018 0.00004 -0.00003 0.00003 0.00013 -0.00003 0.00003 0.00001 -0.00004 -0.00014 0.00021 0.00004 0.00009 0.00038 0.00024 0.00050 0.00036 0.00049 0.00035 -0.00009 -0.00003 -0.00014 -0.00008 0.00021 -0.00015 0.00014 -0.00023 -0.00017 -0.00011 -0.00003 0.00003 0.00020 0.00009 0.00006 -0.00005 -0.00146 -0.00141 -0.00140 -0.00111 -0.00105 -0.00104 0.00005 0.00003 -0.00001 -0.00003 -0.00011 -0.00001 -0.00001 0.00010 -0.00010 -0.00003 -0.00008 -0.00001 0.00013 0.00007 0.00003 -0.00004 0.00010 -0.00005 -0.00024 0.00011 0.00001 0.00000 -0.00005 -0.00002 0.00005 0.00004 -0.00009 0.00002 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00009 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00004 -0.00002 0.00006 0.00000 -0.00004 0.00006 -0.00001 -0.00005 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00011 -0.00007 -0.00002 0.00008 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00006 -0.00004 -0.00006 -0.00004 0.00012 -0.00003 0.00003 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00087 0.00079 0.00083 0.00048 0.00039 0.00043 -0.00019 -0.00031 0.00014 0.00001 0.00031 0.00026 -0.00002 -0.00007 -0.00001 -0.00010 0.00002 0.00007 -0.00014 0.00000 0.00004 -0.00003 -0.00014 0.00024 0.00003 0.00010 0.00075 0.00068 0.00082 0.00075 0.00081 0.00074 0.00000 0.00007 -0.00012 -0.00005 0.00021 -0.00018 0.00012 -0.00028 -0.00009 -0.00008 -0.00002 0.00000 0.00011 0.00003 0.00004 -0.00005 -0.00240 -0.00230 -0.00228 -0.00202 -0.00192 -0.00190 0.00004 0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00001 0.00008 -0.00007 -0.00003 -0.00004 0.00000 0.00009 0.00005 0.00002 -0.00002 3.41009 2.67549 2.67553 2.63979 2.80900 2.62498 2.65564 2.65495 2.54242 2.55783 2.56126 2.57099 2.56520 2.88079 2.08666 2.08587 2.72673 2.66856 2.67567 2.68039 2.05675 2.87342 2.67213 2.07409 2.66696 2.07287 2.67057 2.06999 2.67458 2.06984 2.07007 2.19692 2.23779 1.84733 1.81304 1.95886 2.05899 1.97032 1.84553 1.88051 1.93777 1.93642 1.88900 2.23853 1.84643 2.19822 1.92558 2.35104 2.00656 2.10433 2.09517 2.08368 1.99232 2.12278 2.16808 2.10387 2.05275 2.12657 2.10121 2.09230 2.08966 2.09868 2.08915 2.09533 1.86375 1.87150 1.93591 1.87142 1.93653 1.97933 2.02176 2.02157 2.23986 2.09419 2.09311 2.09588 2.09704 2.09184 2.09429 2.09152 2.09562 2.09604 1.72761 -0.39431 -2.41125 -1.35512 2.80615 0.78921 0.03790 -3.10395 3.13142 -0.01043 3.10338 -0.03704 0.01136 -3.12906 -0.00026 -3.13899 -0.00682 3.13357 3.13601 -0.00527 -3.14032 0.00353 -0.00015 3.14130 -3.14034 -0.00100 1.89618 -1.24609 -2.31808 0.82284 -0.21668 2.92424 0.00696 -3.13688 -3.13488 0.00446 3.13724 -0.00420 -0.00139 3.14036 -3.13590 0.01160 0.00636 -3.12933 3.13283 -0.01605 -0.00943 3.12487 2.10817 -2.10647 0.00102 -1.03357 1.03498 -3.14072 0.00103 -3.13927 3.13673 -0.00356 0.00510 3.14086 -3.12917 0.00658 -0.00542 3.14055 3.13488 -0.00234 0.00236 3.13958 -3.13339 0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000011 0.004382 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.389882e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 15 15 16 16 19 19 20 20 21 18 17 17 17 9 10 13 11 13 10 18 14 18 12 22 23 11 14 15 16 24 17 19 25 20 26 21 27 21 28 29 1.8045 1.4158 1.416 1.3969 1.4865 1.3891 1.4053 1.405 1.3454 1.3535 1.3554 1.3605 1.3574 1.5244 1.1042 1.1038 1.4429 1.4121 1.4159 1.4184 1.0884 1.5206 1.414 1.0976 1.4113 1.0969 1.4132 1.0954 1.4153 1.0953 1.0954 -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 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 9 9 10 11 10 14 5 5 5 12 12 22 5 5 7 6 6 10 9 9 15 5 5 6 8 8 11 12 12 19 12 12 20 2 2 2 3 3 4 1 1 7 15 15 21 16 16 21 19 19 20 5 5 5 6 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 13 13 13 18 18 12 22 23 22 23 23 7 11 11 10 14 14 15 16 16 6 24 24 11 17 17 19 25 25 20 26 26 3 4 14 4 14 14 7 8 8 21 27 27 21 28 28 20 29 29 125.8748 128.2165 105.8421 103.8787 112.2331 117.9735 112.8932 105.7386 107.7466 111.0223 110.9486 108.2343 128.2551 105.7935 125.9514 110.328 134.7064 114.9655 120.5704 120.0439 119.3857 114.1536 121.6204 124.2259 120.544 117.609 121.847 120.3909 119.8795 119.7288 120.2461 119.6979 120.0547 106.7818 107.2318 110.9234 107.2263 110.9484 113.4086 115.8367 115.8313 128.3318 119.9879 119.9266 120.0855 120.1514 119.8534 119.9943 119.8357 120.0696 120.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 13 13 13 9 9 13 13 9 9 10 10 13 13 11 11 18 18 10 10 18 18 14 14 5 5 22 22 23 23 5 5 7 7 6 6 10 10 9 9 16 16 9 9 15 15 8 8 8 11 11 11 12 12 25 25 12 12 26 26 15 15 27 27 16 16 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 13 13 10 10 18 18 14 14 18 18 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 22 23 12 22 23 7 11 7 11 6 24 6 24 10 14 5 24 5 11 1 8 11 17 1 7 15 16 15 16 15 16 6 14 6 14 8 17 8 17 19 25 19 25 20 26 20 26 2 3 4 2 3 4 21 27 21 27 21 28 21 28 20 29 20 29 19 29 19 98.9347 -22.6377 -138.202 -77.6698 160.7579 45.1935 2.1821 -177.8257 179.4096 -0.5983 177.7926 -2.1374 0.6521 -179.2779 -0.0142 -179.8447 -0.3918 179.5361 179.6882 -0.3025 -179.9293 0.2042 -0.0004 179.9695 -179.9299 -0.0633 108.5999 -71.4343 -132.8634 47.1024 -12.4612 167.5046 0.399 -179.7339 -179.6086 0.2585 179.7384 -0.2302 -0.0863 179.9452 -179.6681 0.6689 0.3659 -179.2972 179.4916 -0.9214 -0.5422 179.0448 120.9271 -120.56 0.1892 -59.1034 59.4095 -179.8414 0.057 -179.8672 179.7205 -0.2037 0.2963 179.9581 -179.2892 0.3726 -0.3064 179.9421 179.6177 -0.1338 0.1303 179.8818 -179.531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.61410959999984 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.957281 0.000000 5.955758 2.127308 0.000000 5.106653 2.116022 2.116051 0.000000 5.122601 5.143258 5.156430 5.986016 0.000000 5.807181 3.280607 3.281006 4.516684 2.303484 0.000000 2.622750 5.060631 5.062789 5.080753 2.506771 3.641721 0.000000 2.627134 3.405298 3.404863 2.750916 4.112379 3.756039 2.457172 0.000000 5.677072 6.601816 6.591286 7.380113 1.477127 3.725058 3.153591 5.263755 0.000000 3.859062 4.381646 4.385045 4.866526 1.395877 2.334398 1.367726 2.742776 2.561115 0.000000 4.431906 3.027072 3.028646 3.727243 2.276368 1.401536 2.496052 2.392055 3.718335 1.458472 0.000000 6.209210 7.433766 7.003567 8.006627 2.458190 4.414245 3.856366 5.918210 1.509738 3.381560 4.454670 0.000000 6.103163 4.559842 4.561533 5.752191 1.428272 1.340669 3.606258 4.518514 2.605552 2.258498 2.191146 3.329668 0.000000 3.884586 2.386715 2.387088 2.431185 3.586969 2.591240 2.852163 1.345093 4.954003 2.437390 1.410545 5.638255 3.589395 0.000000 7.587131 8.238825 7.725612 8.975181 3.414606 5.029656 5.194168 7.113383 2.524740 4.539304 5.395967 1.401354 3.842748 6.666859 0.000000 5.600110 7.714295 7.046575 7.912419 3.169818 4.993448 3.650904 5.677009 2.517504 3.578809 4.710155 1.402328 4.178023 5.645395 2.429879 0.000000 5.079098 1.340224 1.340036 1.337907 4.831981 3.194298 4.373923 2.462849 6.273413 3.862132 2.557413 6.919665 4.460032 1.522609 7.810216 6.978286 0.000000 1.710168 4.579173 4.579752 4.136811 3.636781 4.097613 1.357047 1.385957 4.481678 2.277420 2.723088 5.123328 4.461819 2.348234 6.436439 4.771546 3.740456 0.000000 8.326119 9.205897 8.422232 9.772260 4.610658 6.046184 6.124021 7.959248 3.807221 5.578627 6.380938 2.421419 4.980798 7.561032 1.398044 2.799629 8.656195 7.285960 0.000000 6.571632 8.738796 7.803467 8.806983 4.431716 6.014173 4.887017 6.708825 3.802082 4.830370 5.812347 2.421955 5.241393 6.678526 2.800452 1.397169 7.913733 5.870642 2.422724 0.000000 7.884467 9.434129 8.458571 9.696341 5.025502 6.480476 5.997811 7.782940 4.306132 5.700616 6.562010 2.796419 5.582406 7.567141 2.423969 2.423221 8.703816 7.044547 1.398608 1.399009 0.000000 5.105942 6.924457 7.050423 7.540912 2.121249 4.400183 2.822707 5.169460 1.121658 2.714346 4.080127 2.170895 3.457874 5.127683 3.345695 2.730656 6.556950 4.167607 4.513677 4.080162 4.807486 0.000000 6.613634 7.012408 7.195785 8.045306 2.118535 4.076150 4.088558 6.089907 1.115130 3.375027 4.346003 2.184746 2.818926 5.656349 2.658690 3.435731 6.876189 5.389525 4.045380 4.591851 4.834980 1.790509 0.000000 7.148880 5.323778 5.322126 6.677193 2.201677 2.161312 4.602365 5.597981 2.909553 3.290177 3.246345 3.478979 1.084781 4.622774 3.592990 4.555490 5.355337 5.529206 4.729032 5.492448 5.566866 3.910612 2.768728 0.000000 8.214701 8.300977 7.969736 9.276208 3.583149 5.035770 5.699697 7.556135 2.739508 4.882644 5.621521 2.167420 3.755723 6.978489 1.088098 3.419049 8.042707 6.960664 2.155346 3.888530 3.407369 3.654626 2.427205 3.235519 0.000000 4.560000 7.340245 6.750303 7.347782 3.148666 4.962618 2.853063 4.931277 2.720848 3.146608 4.380162 2.166905 4.338268 5.121226 3.419712 1.092226 6.532989 3.895884 3.891853 2.162426 3.413513 2.582398 3.777973 4.935281 4.322741 0.000000 9.398759 9.940846 9.135628 10.608578 5.464988 6.732504 7.152156 8.927674 4.681202 6.518581 7.223112 3.408832 5.649511 8.441512 2.158261 3.889044 9.454349 8.314141 1.089416 3.409847 2.159945 5.444620 4.731492 5.219133 2.479472 4.981268 0.000000 6.467777 9.159248 8.098278 8.978849 5.194537 6.680538 5.188227 6.860312 4.673702 5.350708 6.311097 3.409629 6.053830 6.992253 3.890297 2.157578 8.214794 5.999318 3.410532 1.089847 2.161210 4.797589 5.548310 6.412073 4.978373 2.487354 4.310064 0.000000 8.694654 10.314095 9.194812 10.483578 6.080603 7.416136 6.959043 8.646438 5.395549 6.703403 7.505823 3.885839 6.573996 8.450913 3.410671 3.409840 9.531453 7.935144 2.160337 2.160565 1.089420 5.874809 5.904055 6.525369 4.305347 4.312296 2.487743 2.489000 0.000000 0.4370948 0.1639946 0.1357681 -14.05783 -14.04886 -14.03552 -10.15791 -10.04764 -10.02254 -10.00817 -10.00737 -9.98380 -9.98222 -9.93896 -9.92781 -9.92494 -9.92386 -9.92357 -9.92328 -9.21316 -7.03894 -7.02545 -7.02356 -1.24349 -1.13663 -1.13462 -0.99146 -0.95261 -0.88182 -0.85618 -0.83081 -0.80740 -0.74088 -0.73583 -0.70180 -0.69279 -0.66548 -0.62843 -0.61447 -0.58696 -0.57199 -0.56530 -0.55060 -0.53677 -0.52835 -0.52289 -0.50513 -0.49158 -0.46423 -0.45027 -0.44856 -0.44082 -0.43458 -0.43009 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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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22400 0.97485 1.00906 1.10265 0.89438 1.80401 1.78254 1.80179 0.22640 0.22811 0.22717 0.94876 0.67508 0.91356 0.92323 0.50093 0.92652 1.13096 0.86127 1.02927 0.89750 1.36426 1.26586 1.31543 0.45958 0.38687 0.41573 1.13096 0.86127 1.02929 0.89757 1.41472 1.33382 1.19698 0.48529 0.43564 0.34075 1.13096 0.86125 1.03113 0.89145 1.21033 1.34107 1.39401 0.35295 0.42318 0.47817 1.15926 0.83093 0.83251 0.71537 0.99601 0.97389 1.09781 0.12282 0.04970 0.37001 1.15982 0.83023 0.89210 0.76917 0.97158 1.03142 0.90055 0.04889 0.16218 0.25627 1.15972 0.83034 0.88435 0.73515 1.04459 0.97638 0.91343 0.12340 -0.01230 0.27294 1.15974 0.83030 0.88649 0.75748 1.06942 0.97938 0.87919 0.17268 -0.02457 0.23748 1.17427 0.81418 0.72706 0.76004 0.77144 0.97219 0.91125 0.06514 0.27465 0.13182 1.17430 0.81407 0.76841 0.26973 0.86499 0.87954 0.83544 0.06124 -0.03815 0.18479 1.17427 0.81390 0.75748 0.40854 0.91295 0.85795 0.84777 -0.01536 0.09774 0.19381 1.17435 0.81401 0.75689 0.34499 0.85474 0.90489 0.84762 -0.00864 -0.16201 -0.03624 1.17447 0.81411 0.78552 0.44664 0.87838 0.86904 0.80028 0.11082 0.12194 0.18853 1.17431 0.81398 0.76769 0.37980 0.89956 0.88504 0.81336 0.09876 -0.03613 0.18349 1.17437 0.81404 0.75330 0.53717 0.85709 0.90238 0.87007 0.12784 0.19599 0.18610 1.17436 0.81401 0.75350 0.54915 0.86787 0.90169 0.86031 0.18174 0.15973 0.10201 1.17461 0.81379 0.82168 0.23289 0.85242 0.77472 0.75693 0.10363 0.07989 0.07358 1.17432 0.81427 0.77234 0.50971 0.87204 0.85436 0.84239 0.30725 0.00658 0.24029 1.17439 0.81412 0.75713 0.50947 0.86121 0.90510 0.85392 0.16687 0.10208 0.07880 1.17439 0.81411 0.75696 0.51570 0.84807 0.90957 0.86214 0.07004 0.13695 0.14257 1.17440 0.81414 0.75725 0.52378 0.86100 0.88756 0.86912 0.15792 0.01579 0.17134 0.50011 0.23771 0.50758 0.25469 0.51055 0.21266 0.52000 0.24381 0.51491 0.21945 0.51827 0.24600 0.51774 0.24396 0.51789 0.24222 -7.6510 1.1124 -1.9505 7.9737 -133.1922 -127.8804 -121.3688 -7.7413 -5.4108 -6.8418 -5.7117 -0.4000 6.1116 -7.7413 -5.4108 -6.8418 -127.8670 90.6445 21.1939 -45.2241 49.3986 23.2662 -23.9177 26.3018 6.4890 12.9010 -6826.3145 -2121.3039 -756.3007 108.6567 -203.8747 166.0774 -129.1564 42.5622 -116.7252 -1472.0927 -1169.6911 -484.7262 -55.1909 12.8406 76.6845 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 0 304.61410959999984 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053844 0.000000 6.049892 2.273142 0.000000 5.085037 2.264407 2.264428 0.000000 5.151979 5.136853 5.143353 5.985076 0.000000 5.895914 3.291416 3.293837 4.585388 2.309164 0.000000 2.687959 5.062190 5.061420 5.038166 2.467755 3.640384 0.000000 2.689485 3.449541 3.447415 2.707127 4.084738 3.777509 2.441710 0.000000 5.666348 6.596237 6.587164 7.370510 1.486456 3.742198 3.101753 5.225692 0.000000 3.914159 4.367851 4.370507 4.839306 1.389079 2.337613 1.353524 2.715967 2.561076 0.000000 4.518874 3.039551 3.042487 3.756794 2.258900 1.404951 2.491450 2.407844 3.709272 1.442929 0.000000 6.321901 7.518205 7.074985 8.104898 2.509287 4.480280 3.925059 6.000215 1.524447 3.478873 4.532827 0.000000 6.135674 4.562847 4.565202 5.792253 1.405333 1.345362 3.556312 4.497886 2.601754 2.229419 2.165795 3.350370 0.000000 3.965272 2.419602 2.420065 2.439492 3.562243 2.599857 2.839598 1.360502 4.931197 2.407512 1.412112 5.719950 3.569146 0.000000 7.735330 8.416654 7.935174 9.197193 3.520607 5.195789 5.293845 7.273140 2.554276 4.689190 5.560473 1.415908 3.962186 6.841092 0.000000 5.794403 7.783589 7.039508 7.973910 3.197527 5.003891 3.790093 5.778910 2.549701 3.686076 4.766023 1.418408 4.139756 5.715696 2.446957 0.000000 5.142065 1.415832 1.415957 1.396857 4.822125 3.216194 4.358688 2.465897 6.267290 3.838088 2.563643 7.010126 4.467482 1.520593 8.014592 7.032455 0.000000 1.804487 4.581306 4.579558 4.064008 3.596457 4.093056 1.355409 1.357421 4.431287 2.248885 2.714909 5.199113 4.413655 2.329391 6.561150 4.907354 3.712659 0.000000 8.558794 9.433955 8.673131 10.059780 4.726960 6.225200 6.287783 8.189704 3.854958 5.768325 6.583235 2.455610 5.097084 7.790976 1.414029 2.827311 8.914420 7.485614 0.000000 6.851883 8.868924 7.856906 8.950326 4.487207 6.061109 5.082885 6.892533 3.848656 4.982698 5.922632 2.453633 5.231785 6.819260 2.824128 1.411298 8.037999 6.084282 2.447563 0.000000 8.174694 9.638507 8.636285 9.947276 5.120776 6.604497 6.201135 8.023607 4.361107 5.890688 6.739288 2.836683 5.640708 7.781253 2.448315 2.449800 8.924389 7.282104 1.413214 1.415333 0.000000 4.996174 6.846514 6.960522 7.421806 2.078274 4.360032 2.683698 5.034281 1.104196 2.635947 3.996629 2.179652 3.408141 5.017430 3.351311 2.787048 6.461050 4.027624 4.548883 4.148029 4.868316 0.000000 6.545375 6.960773 7.181573 8.008360 2.104316 4.074726 3.985742 6.005390 1.103797 3.330124 4.301029 2.178423 2.817219 5.594348 2.657087 3.457528 6.839800 5.285892 4.065043 4.625414 4.869272 1.788954 0.000000 7.180098 5.328350 5.327291 6.734189 2.182520 2.154476 4.552981 5.581871 2.905813 3.266240 3.223319 3.455073 1.088386 4.607049 3.663562 4.467160 5.370497 5.483634 4.776922 5.413684 5.546356 3.884710 2.791854 0.000000 8.318955 8.498899 8.238600 9.527013 3.705999 5.253052 5.764400 7.706159 2.761733 5.024469 5.803891 2.181251 3.940257 7.163391 1.097572 3.442961 8.277062 7.054183 2.177935 3.921679 3.440977 3.636951 2.410136 3.406721 0.000000 4.743014 7.348228 6.637006 7.309433 3.139853 4.910363 2.987135 4.970300 2.749718 3.208425 4.369610 2.181001 4.251332 5.117383 3.440696 1.096920 6.499385 4.003225 3.924177 2.178448 3.443868 2.652787 3.805058 4.817962 4.349174 0.000000 9.639448 10.214526 9.461174 10.959442 5.597829 6.955763 7.319997 9.188638 4.731085 6.723158 7.459368 3.446335 5.806218 8.710794 2.178266 3.922692 9.768649 8.527292 1.095393 3.441378 2.179239 5.474989 4.751007 5.313539 2.504795 5.019539 0.000000 6.798690 9.274310 8.098558 9.093502 5.237518 6.695574 5.410141 7.050789 4.723357 5.497456 6.402929 3.444725 6.017200 7.120043 3.919434 2.174958 8.311247 6.242236 3.440349 1.095316 2.180105 4.878172 5.588895 6.307208 5.016976 2.505902 4.347075 0.000000 9.027689 10.547450 9.399835 10.774488 6.182452 7.550881 7.187363 8.923936 5.456541 6.908743 7.702290 3.932121 6.638905 8.694592 3.441444 3.442137 9.783831 8.207965 2.179106 2.181279 1.095439 5.943538 5.944904 6.506750 4.345693 4.348389 2.511197 2.512180 0.000000 0.4353317 0.1577434 0.1311853 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= 221 221 222 223 223 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 55742 LenC2= 9029 LenP2D= 29147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1477.17776881285 -1477.18864514030 -0.010876327449 -1477.41995356831 -0.231308428010 -1477.40701619356 0.012937374754 -1477.45483900839 -0.047822814839 -1477.46160322599 -0.006764217594 -1477.46206085554 -0.000457629548 -1477.46211291065 -0.000052055109 -1477.46212298049 -0.000010069843 -1477.46233146657 -0.000208486087 -1477.46233165730 -0.000000190722 -1477.46233188426 -0.000000226967 -1477.46233232959 -0.000000445325 -1477.46233235642 -0.000000026831 -1477.46233235777 -0.000000001350 -1477.46233235795 -0.000000000176 -1477.46233235802 -0.000000000075 -1477.46233235801 0.000000000008 -1477.46233236 18 1.472514643086e+03 -6.956328797664e+03 2.266389729288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01012959e+00 4.37657102e-01 -7.67371781e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 9 9 9 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003289906 -0.040134337 -0.003832912 0.014538191 0.045427262 -0.054959181 -0.030996304 0.030564231 0.058353286 0.039710108 -0.053373948 0.008945364 0.010014022 0.001381384 0.000925376 0.003569862 0.008140467 0.003530484 -0.005759035 0.010744646 -0.000960650 -0.006223739 -0.015166747 -0.004524457 -0.001948043 -0.004667667 -0.014088528 0.013308407 -0.000069176 0.003218001 -0.017387883 0.001616331 -0.006635030 0.002050025 0.001728048 -0.009475094 0.004137790 -0.021920556 -0.003498446 -0.004234924 0.003997564 -0.001059496 -0.000672446 0.003541235 -0.002117421 0.004922223 -0.006968312 -0.000121902 -0.022292120 -0.020042621 -0.011628590 0.005338101 0.047035956 0.008269166 -0.007524437 0.008473538 0.002938377 0.001146270 -0.009162589 0.006139026 -0.007377537 -0.000583575 0.008012139 0.004073537 0.008567930 0.006508558 0.003119892 -0.002828653 0.005867860 -0.000877563 0.001932088 -0.000226787 0.000210751 0.004505306 -0.004127958 0.001732189 -0.002078965 -0.001451122 -0.002898345 0.002906264 0.000924271 -0.000144435 -0.003167677 0.002080649 -0.002824461 -0.000397425 0.002995014 0.058353286 0.016213613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1477.48512105758 -1477.48516239507 -0.000041337493 -1477.48516232344 0.000000071629 -1477.48516258587 -0.000000262429 -1477.48516262210 -0.000000036225 -1477.48516263203 -0.000000009931 -1477.48516263225 -0.000000000219 -1477.48516263235 -0.000000000104 -1477.48516263237 -0.000000000016 -1477.48516263 9 1.471703448274e+03 -6.915197835131e+03 2.246340439723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723729 -24.310170 -24.307203 -24.307103 -14.106529 -14.062463 -14.054546 -14.039380 -10.163800 -10.051109 -10.024648 -10.015077 -10.009233 -9.988303 -9.984350 -9.945536 -9.933811 -9.930769 -9.929802 -9.929616 -9.929277 -9.202705 -7.028931 -7.015066 -7.013538 -1.196185 -1.119788 -1.115335 -1.001258 -0.958859 -0.887321 -0.859666 -0.808356 -0.802672 -0.744571 -0.736908 -0.699430 -0.697783 -0.668534 -0.635587 -0.617067 -0.584223 -0.571436 -0.565924 -0.546605 -0.523549 -0.522856 -0.514126 -0.505142 -0.490214 -0.467064 -0.452371 -0.444344 -0.440589 -0.435323 -0.422162 -0.410941 -0.398618 -0.393412 -0.391167 -0.388941 -0.383401 -0.370182 -0.361463 -0.357670 -0.347404 -0.346560 -0.341421 -0.331536 -0.324165 -0.310838 -0.307722 -0.289261 -0.278483 -0.267593 -0.255757 -0.251146 -0.248052 -0.242643 -0.131543 -0.086034 -0.066942 -0.063280 -0.048761 -0.032137 0.022317 0.028804 0.044931 0.056771 0.061786 0.066180 0.077015 0.083658 0.097941 0.100280 0.108711 0.111464 0.121290 0.125252 0.128101 0.150624 0.155097 0.164139 0.181352 0.189223 0.194253 0.194837 0.205009 0.219890 0.224964 0.227699 0.238237 0.246820 0.252073 0.255555 0.263114 0.266821 0.277702 0.282982 0.286878 0.292818 0.305307 0.309952 0.315998 0.319900 0.323881 0.327878 0.343199 0.351583 0.354241 0.355965 0.369354 0.371496 0.377908 0.380962 0.390800 0.394978 0.401974 0.413553 0.427554 0.432612 0.444609 0.457422 0.465462 0.473339 0.481937 0.487647 0.509910 0.527377 0.540741 0.543037 0.576886 0.585081 0.591516 0.602360 0.605553 0.614020 0.635240 0.636015 0.637937 0.648315 0.678312 0.680916 0.689211 0.699402 0.715498 0.727857 0.738758 0.765642 0.774359 0.776767 0.778052 0.796346 0.818891 0.858058 0.877036 0.885069 0.895719 0.905571 0.917493 0.952273 0.957978 0.969347 0.976434 0.997862 1.003685 1.008744 1.034377 1.068355 1.075496 1.088846 1.092128 1.104268 1.142248 1.154086 1.166539 1.185787 1.204354 1.232810 1.277261 1.311360 1.374225 1.410714 1.428383 1.472541 1.505546 1.775764 1.878994 2.200942 5.857990 5.882388 5.887246 8.819324 22.244190 22.292654 22.397403 22.418917 22.457769 22.500820 22.529177 22.538219 22.578398 22.626580 22.647336 22.684301 22.751351 31.446493 31.475549 31.486611 31.520421 52.896869 52.937343 53.063038 217.725464 137.016776 37.166186 37.166804 37.166885 22.044301 22.045251 22.045140 22.046654 15.964613 15.957066 15.952231 15.953499 15.954702 15.951098 15.957180 15.955619 15.955071 15.955917 15.955964 15.954912 15.955817 21.398134 20.478299 20.497213 20.498862 3.289691 3.868476 3.872415 1.787219 1.885991 2.042928 2.072110 2.435189 1.575815 2.339826 1.641096 1.620251 1.995859 1.752618 1.908611 2.339325 1.971279 1.475462 1.595728 1.839790 1.823871 2.644559 2.479172 1.836403 1.076320 1.370478 1.583598 1.648295 1.314895 1.374908 2.021489 1.338495 1.202708 2.894378 3.125562 1.497864 1.345152 2.823355 3.350863 2.967089 1.201695 3.308393 2.000372 1.494159 1.378783 2.065977 1.912063 2.365190 1.745803 1.988705 1.883844 1.162053 1.257270 2.064090 1.916971 1.957731 1.512485 1.400684 1.947102 3.083695 2.617566 3.145537 4.243727 1.746267 1.534038 1.244079 1.426088 1.676758 2.968301 1.770656 1.803382 1.148370 1.287060 1.129917 1.358920 1.346832 1.972615 1.914503 1.828905 1.895313 1.855102 1.441905 1.999822 1.451105 1.465019 1.564853 1.567127 1.498797 1.280784 1.671528 1.621861 1.542374 1.542073 1.479094 1.549861 1.612788 1.785648 1.847483 1.916940 2.149885 1.676746 1.650091 1.822267 1.591954 1.708486 1.585734 1.955582 2.552305 2.297750 1.901711 1.827604 2.124702 2.166912 1.971762 2.049183 2.312373 1.950749 2.242096 2.246517 1.939751 2.428679 2.356295 2.987437 2.398813 3.391414 2.249458 2.223905 2.108626 2.646920 2.572472 2.590136 2.357901 2.404294 2.156313 2.016833 2.302674 2.538247 2.504359 2.966142 2.196092 2.933402 2.651434 2.715243 2.674556 2.975751 3.073434 2.657252 2.428602 2.707200 2.726727 2.839321 2.814307 3.262143 2.831958 2.841186 2.798962 3.401965 2.845545 2.968764 3.097426 2.973671 2.996439 2.986584 3.268973 2.825606 2.936347 3.382536 2.830977 3.224196 2.694165 3.349389 2.950572 3.273088 2.759984 3.071250 2.814553 4.040051 4.018553 3.515175 3.487184 3.950709 6.300485 6.393172 6.481350 16.516521 16.514329 16.582510 34.876901 57.405067 57.407322 57.404630 57.392995 57.394997 57.410175 57.406331 57.404551 57.399616 57.387050 57.395370 57.394612 57.381660 80.072008 80.071047 80.069023 80.068566 135.442571 135.436243 135.431449 561.960453 1.471703448274D+03 PT3244.200S 2018-01-28T07:24:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl F F F N N N N C C C C C C C C C C C C C H H H H H H H H 0.093093 -0.126716 -0.126293 -0.114501 -0.148300 -0.022226 0.072013 0.052392 -0.602040 0.185637 -0.049050 0.509405 -0.189731 0.020137 -0.418343 -0.364365 0.315872 -0.393563 -0.223094 -0.230481 -0.232290 0.262180 0.237725 0.276795 0.236186 0.265644 0.235734 0.238299 0.239881 0.00000 -14.06246 -14.05455 -14.03938 -10.16380 -10.05111 -10.02465 -10.01508 -10.00923 -9.98830 -9.98435 -9.94554 -9.93381 -9.93077 -9.92980 -9.92962 -9.92928 -9.20271 -7.02893 -7.01507 -7.01354 -1.19619 -1.11979 -1.11534 -1.00126 -0.95886 -0.88732 -0.85967 -0.80836 -0.80267 -0.74457 -0.73691 -0.69943 -0.69778 -0.66853 -0.63559 -0.61707 -0.58422 -0.57144 -0.56592 -0.54661 -0.52355 -0.52286 -0.51413 -0.50514 -0.49021 -0.46706 -0.45237 -0.44434 -0.44059 -0.43532 -0.42216 -0.41094 -0.39862 -0.39341 -0.39117 -0.38894 -0.38340 -0.37018 -0.36146 -0.35767 -0.34740 -0.34656 -0.34142 -0.33154 -0.32416 -0.31084 -0.30772 -0.28926 -0.27848 -0.26759 -0.25576 -0.25115 -0.24805 -0.24264 -0.13154 -0.08603 -0.06694 -0.06328 -0.04876 -0.03214 0.02232 0.02880 0.04493 0.05677 0.06179 0.06618 0.07702 0.08366 0.09794 0.10028 0.10871 0.11146 0.12129 0.12525 0.12810 0.15062 0.15510 0.16414 0.18135 0.18922 0.19425 0.19484 0.20501 0.21989 0.22496 0.22770 0.23824 0.24682 0.25207 0.25555 0.26311 0.26682 0.27770 0.28298 0.28688 0.29282 0.30531 0.30995 0.31600 0.31990 0.32388 0.32788 0.34320 0.35158 0.35424 0.35596 0.36935 0.37150 0.37791 0.38096 0.39080 0.39498 0.40197 0.41355 0.42755 0.43261 0.44461 0.45742 0.46546 0.47334 0.48194 0.48765 0.50991 0.52738 0.54074 0.54304 0.57689 0.58508 0.59152 0.60236 0.60555 0.61402 0.63524 0.63601 0.63794 0.64831 0.67831 0.68092 0.68921 0.69940 0.71550 0.72786 0.73876 0.76564 0.77436 0.77677 0.77805 0.79635 0.81889 0.85806 0.87704 0.88507 0.89572 0.90557 0.91749 0.95227 0.95798 0.96935 0.97643 0.99786 1.00368 1.00874 1.03438 1.06836 1.07550 1.08885 1.09213 1.10427 1.14225 1.15409 1.16654 1.18579 1.20435 1.23281 1.27726 1.31136 1.37423 1.41071 1.42838 1.47254 1.50555 1.77576 1.87899 2.20094 5.85799 5.88239 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74386 1.22398 0.97511 1.00942 1.10109 0.90440 1.80384 1.78160 1.80159 0.22682 0.22879 0.22755 0.94194 0.65536 0.90668 0.94430 0.54848 0.94286 1.13104 0.86122 1.03228 0.91404 1.37439 1.23740 1.29295 0.47729 0.39769 0.43375 1.13104 0.86122 1.03230 0.91415 1.40304 1.34453 1.15706 0.49273 0.45966 0.35619 1.13103 0.86120 1.03420 0.90711 1.21744 1.29302 1.39891 0.37828 0.41954 0.48850 1.15924 0.83093 0.83285 0.70962 0.99552 0.98306 1.09950 0.12062 0.04780 0.36801 1.15988 0.83017 0.89667 0.78067 0.96313 1.02124 0.90516 0.03923 0.16266 0.26186 1.15971 0.83032 0.88618 0.73303 1.05073 0.97364 0.91494 0.11267 -0.02262 0.27205 1.15973 0.83031 0.88712 0.74982 1.08415 0.97285 0.87706 0.15856 -0.02186 0.22443 1.17427 0.81416 0.72942 0.74875 0.76989 0.97874 0.90686 0.06226 0.26230 0.13649 1.17427 0.81403 0.77126 0.24869 0.87050 0.88558 0.84136 0.06225 -0.03998 0.18817 1.17426 0.81389 0.75810 0.40189 0.91532 0.86341 0.84376 -0.02331 0.09562 0.19584 1.17439 0.81405 0.75567 0.36982 0.85803 0.88520 0.84426 -0.04445 -0.13043 -0.02989 1.17445 0.81410 0.78551 0.44515 0.88685 0.87623 0.79339 0.10893 0.12929 0.18397 1.17432 0.81399 0.76758 0.37947 0.89959 0.87598 0.81353 0.06180 -0.03492 0.17633 1.17440 0.81407 0.75283 0.55383 0.86376 0.87931 0.86658 0.11496 0.19931 0.19578 1.17439 0.81404 0.75308 0.56290 0.87675 0.88152 0.85384 0.18135 0.16590 0.09407 1.17485 0.81371 0.81158 0.34453 0.82603 0.73674 0.72723 0.10057 0.07412 0.07082 1.17436 0.81429 0.76385 0.55139 0.87230 0.83004 0.83518 0.30732 0.01021 0.23068 1.17442 0.81415 0.75687 0.52182 0.87123 0.88277 0.84872 0.15927 0.11878 0.07083 1.17442 0.81413 0.75682 0.52722 0.85415 0.88727 0.86095 0.05141 0.14550 0.15284 1.17443 0.81416 0.75734 0.53593 0.86928 0.86515 0.86438 0.14473 0.04331 0.16092 0.50630 0.22768 0.51187 0.24743 0.50979 0.21237 0.51578 0.25354 0.51344 0.23014 0.51519 0.25145 0.51493 0.24964 0.51494 0.24804 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 Cl F F F N N N N C C C C C C C C C C C C C H H H H H H H H 0.032349 -0.152062 -0.151925 -0.129232 -0.147138 -0.020666 0.089352 0.077827 -0.583140 0.183865 -0.038788 0.503339 -0.197858 0.072318 -0.414834 -0.357854 0.319813 -0.389608 -0.218863 -0.224726 -0.229622 0.266014 0.240705 0.277838 0.230673 0.256418 0.233365 0.235427 0.237014 0.00000 -3.11395007e+00 6.00095954e-01 -6.62482140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9149 1.5253 -1.6839 8.2345 -132.2188 -131.0183 -121.9698 -7.1295 -5.1115 -8.1396 -3.8165 -2.6160 6.4325 -7.1295 -5.1115 -8.1396 -152.3607 98.4496 32.2116 -49.9437 54.9707 30.0450 -26.4785 26.3912 12.1550 12.7061 -7031.8563 -2154.8253 -784.3628 121.9195 -149.1064 217.7850 -176.0510 89.1841 -165.8375 -1542.3006 -1226.3652 -490.9815 -85.8106 37.9394 93.7766 0 -1477.4851626 6.604E-9 2.19E-5 -2.8374556,-1.9449378,4.7823934,-5.3006057,-3.8002767,-6.0515975 C01 [X(C13H8Cl1F3N4)] -3.1139501 0.600096 -0.6624821 @ 0.000010472 -0.000031009 -0.000015079 -0.000014070 -0.000019136 0.000006826 0.000022180 -0.000039284 -0.000090434 -0.000008681 0.000013198 -0.000002767 0.000031687 0.000029624 0.000024405 0.000019160 -0.000012158 0.000008446 0.000015556 -0.000016961 -0.000004203 -0.000004117 -0.000023845 -0.000026342 -0.000013620 -0.000009942 -0.000005031 -0.000028378 0.000010640 -0.000001892 -0.000011880 0.000006074 -0.000005729 0.000000302 -0.000005402 0.000010475 -0.000044907 -0.000012579 -0.000016682 0.000023306 0.000034922 0.000011045 0.000000557 0.000001899 -0.000004997 0.000011510 -0.000004849 -0.000003406 -0.000004651 0.000079828 0.000084632 -0.000005490 0.000059783 0.000006708 -0.000004462 -0.000009927 0.000004156 -0.000002759 -0.000010664 -0.000000682 0.000000442 -0.000007608 0.000006116 0.000000547 0.000002528 -0.000009337 0.000002793 -0.000001199 0.000001242 0.000003543 0.000006889 0.000007961 -0.000004227 -0.000006251 0.000008146 0.000001568 -0.000002336 -0.000001060 -0.000003478 -0.000010624 0.000005887 0.000004667 -0.000008621 -0.000000707 0.000002429 -0.000012990 0.000002304 304.61410959999984 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000247892 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H8ClF3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.61410959999984 0 1 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5371.inp" -scrdir="/scratch/" chk=000247892-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 000247892 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 35 19 19 19 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 2 2 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 (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| 0.000142 0.000041 0.101600 0.030975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.554655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.6687808893 234 548 234 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 304.61410959999984 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053844 0.000000 6.049893 2.273141 0.000000 5.085037 2.264407 2.264429 0.000000 5.151979 5.136852 5.143352 5.985076 0.000000 5.895915 3.291415 3.293837 4.585388 2.309164 0.000000 2.687959 5.062189 5.061420 5.038166 2.467754 3.640384 0.000000 2.689486 3.449541 3.447414 2.707127 4.084738 3.777509 2.441710 0.000000 5.666348 6.596236 6.587163 7.370511 1.486456 3.742198 3.101753 5.225692 0.000000 3.914160 4.367851 4.370507 4.839306 1.389078 2.337613 1.353524 2.715968 2.561075 0.000000 4.518874 3.039551 3.042486 3.756794 2.258899 1.404951 2.491450 2.407844 3.709272 1.442928 0.000000 6.321901 7.518204 7.074984 8.104898 2.509287 4.480280 3.925059 6.000216 1.524447 3.478873 4.532827 0.000000 6.135674 4.562847 4.565202 5.792253 1.405333 1.345362 3.556312 4.497886 2.601754 2.229419 2.165795 3.350370 0.000000 3.965272 2.419601 2.420065 2.439492 3.562242 2.599857 2.839598 1.360502 4.931197 2.407512 1.412112 5.719951 3.569146 0.000000 7.735331 8.416653 7.935173 9.197193 3.520607 5.195789 5.293845 7.273140 2.554276 4.689189 5.560473 1.415908 3.962186 6.841092 0.000000 5.794403 7.783589 7.039508 7.973911 3.197528 5.003891 3.790094 5.778911 2.549701 3.686076 4.766023 1.418408 4.139756 5.715697 2.446958 0.000000 5.142065 1.415833 1.415957 1.396857 4.822125 3.216194 4.358688 2.465897 6.267290 3.838088 2.563643 7.010126 4.467482 1.520593 8.014592 7.032456 0.000000 1.804487 4.581305 4.579558 4.064009 3.596456 4.093055 1.355409 1.357422 4.431287 2.248885 2.714908 5.199112 4.413655 2.329391 6.561150 4.907355 3.712659 0.000000 8.558794 9.433955 8.673131 10.059781 4.726961 6.225200 6.287783 8.189705 3.854958 5.768326 6.583235 2.455611 5.097085 7.790976 1.414030 2.827311 8.914421 7.485614 0.000000 6.851883 8.868924 7.856906 8.950327 4.487207 6.061109 5.082885 6.892533 3.848656 4.982698 5.922632 2.453633 5.231786 6.819261 2.824128 1.411298 8.037999 6.084282 2.447563 0.000000 8.174695 9.638507 8.636285 9.947277 5.120776 6.604497 6.201135 8.023608 4.361107 5.890688 6.739288 2.836683 5.640708 7.781254 2.448315 2.449800 8.924390 7.282104 1.413213 1.415333 0.000000 4.996174 6.846513 6.960522 7.421806 2.078274 4.360031 2.683698 5.034281 1.104195 2.635947 3.996628 2.179651 3.408140 5.017430 3.351311 2.787048 6.461050 4.027624 4.548883 4.148029 4.868316 0.000000 6.545375 6.960773 7.181573 8.008361 2.104317 4.074726 3.985742 6.005390 1.103798 3.330124 4.301030 2.178423 2.817220 5.594348 2.657087 3.457529 6.839801 5.285892 4.065044 4.625414 4.869272 1.788953 0.000000 7.180098 5.328350 5.327291 6.734189 2.182521 2.154476 4.552980 5.581871 2.905813 3.266240 3.223319 3.455073 1.088386 4.607049 3.663562 4.467160 5.370498 5.483633 4.776923 5.413684 5.546356 3.884710 2.791855 0.000000 8.318955 8.498899 8.238599 9.527013 3.706000 5.253052 5.764400 7.706159 2.761733 5.024469 5.803891 2.181251 3.940257 7.163392 1.097572 3.442961 8.277062 7.054182 2.177936 3.921679 3.440977 3.636950 2.410136 3.406721 0.000000 4.743014 7.348228 6.637005 7.309434 3.139853 4.910363 2.987135 4.970301 2.749718 3.208425 4.369610 2.181001 4.251332 5.117384 3.440696 1.096920 6.499386 4.003225 3.924176 2.178448 3.443868 2.652787 3.805058 4.817962 4.349173 0.000000 9.639449 10.214526 9.461174 10.959443 5.597830 6.955763 7.319997 9.188639 4.731085 6.723159 7.459368 3.446336 5.806218 8.710795 2.178266 3.922693 9.768650 8.527292 1.095393 3.441378 2.179239 5.474989 4.751008 5.313539 2.504796 5.019539 0.000000 6.798689 9.274310 8.098557 9.093502 5.237517 6.695573 5.410141 7.050789 4.723356 5.497455 6.402928 3.444725 6.017200 7.120043 3.919434 2.174957 8.311246 6.242235 3.440348 1.095316 2.180105 4.878171 5.588895 6.307208 5.016976 2.505900 4.347076 0.000000 9.027688 10.547450 9.399835 10.774489 6.182452 7.550881 7.187362 8.923936 5.456541 6.908742 7.702290 3.932121 6.638905 8.694593 3.441444 3.442137 9.783831 8.207965 2.179106 2.181279 1.095439 5.943537 5.944904 6.506750 4.345693 4.348388 2.511197 2.512180 0.000000 C13H8ClF3N4 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 0 304.61410959999984 AuxInfo=1/0/N:21,19,20,15,16,9,13,12,11,14,10,18,17,1,2,3,4,6,8,7,5/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,18.2,19.2,20.2/rA:29ClFFFNN2N2N2CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s5;s5s7;s6s10;s9;s5s6;s8s11;s12;s12;s2s3s4s14;s1s7s8;s15;s16;s19s20;s9;s9;s13;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353317 0.1577434 0.1311853 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= 10731 NPrTT= 55742 LenC2= 9029 LenP2D= 29147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1477.20194129476 -1477.19103844244 0.010902852326 -1477.45433851598 -0.263300073545 -1477.44635463528 0.007983880699 -1477.47817472217 -0.031820086887 -1477.48478652776 -0.006611805589 -1477.48511707122 -0.000330543462 -1477.48515615109 -0.000039079867 -1477.48516266921 -0.000006518120 -1477.48504235011 0.000120319101 -1477.48504322530 -0.000000875196 -1477.48504298202 0.000000243279 -1477.48504343747 -0.000000455449 -1477.48504345160 -0.000000014127 -1477.48504345239 -0.000000000792 -1477.48504345258 -0.000000000186 -1477.48504345259 -0.000000000008 -1477.48504345259 0.000000000001 -1477.48504345 18 1.471704127273e+03 -6.915198930061e+03 2.246340978446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499024. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 4.17D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 1.74D+02 2.20D+00. 87 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 1.11D+00 2.06D-01. 87 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 2.21D-03 6.49D-03. 78 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 6.55D-07 6.51D-05. 23 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 7.18D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 1.71D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.895 -32.301 186.246 -1.229 17.871 120.464 380.484 -82.999 395.541 -24.946 50.605 233.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2220.600S 2018-01-28T07:34:07.000+01:00 -100.72373 -24.31016 -24.30720 -24.30710 -14.10653 -14.06245 -14.05454 -14.03937 -10.16380 -10.05111 -10.02464 -10.01507 -10.00923 -9.98830 -9.98434 -9.94552 -9.93379 -9.93075 -9.92978 -9.92959 -9.92926 -9.20271 -7.02893 -7.01507 -7.01354 -1.19619 -1.11979 -1.11534 -1.00125 -0.95886 -0.88732 -0.85966 -0.80835 -0.80263 -0.74457 -0.73690 -0.69943 -0.69778 -0.66854 -0.63559 -0.61707 -0.58422 -0.57143 -0.56592 -0.54660 -0.52354 -0.52286 -0.51413 -0.50514 -0.49017 -0.46706 -0.45237 -0.44434 -0.44059 -0.43532 -0.42216 -0.41095 -0.39863 -0.39341 -0.39116 -0.38895 -0.38340 -0.37018 -0.36146 -0.35767 -0.34739 -0.34656 -0.34142 -0.33153 -0.32416 -0.31083 -0.30772 -0.28927 -0.27848 -0.26759 -0.25576 -0.25115 -0.24805 -0.24264 -0.13155 -0.08603 -0.06695 -0.06328 -0.04876 -0.03214 0.02232 0.02881 0.04493 0.05677 0.06179 0.06621 0.07704 0.08366 0.09794 0.10028 0.10871 0.11147 0.12130 0.12525 0.12809 0.15061 0.15510 0.16414 0.18133 0.18923 0.19425 0.19482 0.20502 0.21990 0.22497 0.22770 0.23821 0.24683 0.25209 0.25554 0.26312 0.26685 0.27775 0.28300 0.28689 0.29283 0.30532 0.30998 0.31601 0.31992 0.32390 0.32788 0.34320 0.35158 0.35423 0.35599 0.36935 0.37150 0.37807 0.38108 0.39091 0.39501 0.40205 0.41356 0.42757 0.43263 0.44460 0.45745 0.46548 0.47337 0.48194 0.48764 0.50992 0.52739 0.54074 0.54303 0.57691 0.58509 0.59153 0.60237 0.60559 0.61404 0.63526 0.63603 0.63787 0.64832 0.67831 0.68093 0.68919 0.69935 0.71556 0.72787 0.73877 0.76567 0.77438 0.77676 0.77808 0.79637 0.81891 0.85806 0.87705 0.88508 0.89570 0.90557 0.91749 0.95226 0.95799 0.96935 0.97644 0.99783 1.00368 1.00872 1.03435 1.06837 1.07553 1.08887 1.09213 1.10428 1.14226 1.15407 1.16653 1.18578 1.20434 1.23281 1.27725 1.31135 1.37420 1.41072 1.42840 1.47254 1.50556 1.77575 1.87901 2.20095 5.85798 5.88240 5.88725 8.81933 22.24420 22.29267 22.39741 22.41892 22.45777 22.50083 22.52919 22.53823 22.57841 22.62660 22.64735 22.68430 22.75137 31.44649 31.47556 31.48662 31.52043 52.89687 52.93735 53.06304 217.72546 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 Cl F F F N N N N C C C C C C C C C C C C C H H H H H H H H 0.032368 -0.152071 -0.151924 -0.129230 -0.147048 -0.020643 0.089342 0.077798 -0.583307 0.183896 -0.038786 0.503601 -0.197972 0.072316 -0.414945 -0.357910 0.319813 -0.389651 -0.218805 -0.224724 -0.229684 0.266037 0.240737 0.277890 0.230677 0.256448 0.233330 0.235412 0.237035 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 Cl F F F N N N N C C C C C C C C C C C C C 0.032368 -0.152071 -0.151924 -0.129230 -0.147048 -0.020643 0.089342 0.077798 -0.076534 0.183896 -0.038786 0.503601 0.079918 0.072316 -0.184268 -0.101462 0.319813 -0.389651 0.014525 0.010688 0.007351 0.00000 3.14056354e+00 -1.87724887e-01 -7.72371944e-01 2.13894741e+02 -3.23006720e+01 1.86245804e+02 -1.22913751e+00 1.78713927e+01 1.20464252e+02 -21.3336 -10.8848 -3.9101 -0.0006 0.0010 0.0018 1.3117 9.5951 26.8108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.3453 3.6209 26.6192 28.4235 78.5727 110.8477 115.1137 141.9854 160.2112 214.8969 235.7744 270.8044 290.2723 300.7565 331.0220 357.3166 366.2418 375.4736 403.6567 455.9242 458.1916 466.0405 528.3892 581.3711 612.7952 615.7898 635.6782 651.0270 660.8773 677.3150 694.4679 712.2789 749.0505 782.0240 805.0737 815.4679 826.0880 856.7264 860.4305 904.4794 925.4321 951.0316 984.2986 990.6168 1002.0046 1004.3962 1025.9962 1045.0833 1057.4454 1085.6200 1119.9858 1146.1628 1176.5165 1179.6841 1192.5126 1213.8014 1243.1767 1291.9434 1300.8020 1304.8094 1330.0097 1341.3661 1368.6741 1384.2381 1388.0260 1442.0122 1449.5700 1472.2261 1486.1949 1537.1238 1567.4516 1596.6371 1614.1479 3025.3419 3085.2932 3117.1566 3126.9673 3138.7259 3152.3082 3168.6844 3234.6507 5.8021 16.1135 5.1390 6.2225 8.4103 11.2174 10.2354 6.9396 8.0085 7.1141 8.6118 7.9382 14.0677 6.5036 4.7402 4.9716 5.3105 12.0610 2.8167 14.0270 4.3151 10.2736 5.9959 5.0813 9.3729 6.9492 5.7619 11.2763 9.6457 11.7552 4.9706 1.6433 5.0539 3.3067 7.0896 3.2098 13.0684 1.5171 1.3177 6.1106 1.5704 1.8668 1.3886 6.1812 12.9990 1.3242 2.2794 12.5825 5.6948 1.9255 2.5622 5.1967 1.0567 2.5077 1.1332 2.7838 2.5314 5.4820 2.3912 5.8237 2.6672 1.5905 1.6807 8.7738 6.3765 2.3113 2.2984 1.5037 2.0491 10.6320 9.7464 6.0448 5.9754 1.0595 1.1052 1.0887 1.0878 1.0907 1.0957 1.1015 1.0990 0.0012 0.0001 0.0021 0.0030 0.0306 0.0812 0.0799 0.0824 0.1211 0.1936 0.2821 0.3430 0.6984 0.3466 0.3060 0.3740 0.4197 1.0018 0.2704 1.7179 0.5337 1.3147 0.9863 1.0119 2.0738 1.5526 1.3718 2.8159 2.4821 3.1773 1.4124 0.4912 1.6707 1.1915 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