Gaussian 09 GINC-KIMIK2019 CBGUSER 000292354 EM64L-G09RevD.01 10-Apr-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 305.0972999999998 0 1 AuxInfo=1/0/N:8,9,10,21,13,14,11,12,20,18,6,19,15,7,17,16,2,1,4,5,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s6;s3;s7;s7;s11;s12;s4s13s14;s5;s1s16;s16;s2s18;s17;s19s20;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29068.inp" -scrdir="/scratch/" chk=000292354.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 000292354 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 35 35 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 18 18 19 20 20 21 17 19 6 7 10 5 15 16 8 9 22 11 12 23 24 25 26 27 28 29 30 31 13 32 14 33 15 34 15 35 17 18 20 19 36 21 21 37 38 1.7164 1.7252 1.4998 1.4007 1.4845 1.2548 1.4263 1.4415 1.5333 1.5323 1.1297 1.4229 1.4243 1.0959 1.0951 1.0973 1.0961 1.0959 1.0983 1.1048 1.103 1.1029 1.3859 1.0862 1.3833 1.0906 1.413 1.0934 1.4131 1.0941 1.4102 1.4058 1.397 1.3949 1.0917 1.3975 1.3978 1.0916 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 7 5 4 3 3 3 8 8 9 3 3 11 6 6 6 23 23 24 6 6 6 26 26 27 3 3 3 29 29 30 7 7 13 7 7 14 11 11 15 12 12 15 4 4 13 5 5 17 1 1 16 16 16 19 2 2 18 17 17 21 19 19 20 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 7 10 10 15 16 8 9 22 9 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 13 14 14 17 18 18 16 20 20 19 36 36 18 21 21 21 37 37 20 38 38 120.4227 115.9374 118.3736 118.4698 117.392 111.5083 109.8842 107.1896 111.7359 108.5174 107.8196 121.0204 120.4706 118.3804 111.0364 112.4367 111.3904 107.1253 107.3586 107.2288 112.594 110.7184 111.1594 107.3088 107.2171 107.6078 109.7158 110.5136 112.5263 107.0665 108.8124 108.0347 120.5655 120.6189 118.8142 120.7756 119.76 119.4615 120.5509 120.138 119.3107 120.4263 120.2159 119.3574 114.8237 125.8784 119.2977 117.948 122.4102 119.2824 119.9203 118.9528 121.1243 118.6151 120.2706 121.1143 118.739 118.8118 122.4489 119.7055 120.0779 120.2166 118.817 120.6696 120.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 7 10 10 10 6 6 10 10 6 6 6 7 7 7 15 5 5 4 4 3 3 3 9 9 9 22 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 7 7 32 32 7 7 33 33 11 11 34 34 12 12 35 35 5 5 18 18 5 5 17 17 1 1 16 16 16 16 36 36 2 2 18 18 17 17 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 8 9 22 8 9 22 11 12 11 12 29 30 31 29 30 31 16 13 14 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 4 14 4 14 4 13 4 13 1 20 1 20 19 36 19 36 21 37 21 37 2 21 2 21 20 38 20 38 19 38 19 38 -89.9635 145.5778 28.6719 63.9906 -60.4681 -177.374 166.5074 -17.6814 13.1725 -171.0163 144.3458 26.5094 -94.357 -61.1428 -178.9791 60.1545 -178.6407 -178.8716 0.9977 -129.4742 57.4642 175.7822 -64.2089 56.1817 -60.805 59.2039 179.5945 57.9432 177.9521 -61.6573 68.5141 -171.3579 -51.8071 -55.8129 64.3151 -176.1341 -174.9749 -54.847 64.7039 175.2051 -4.3547 -0.6915 179.7487 -175.2532 4.1315 0.6668 -179.9485 0.3487 -179.8535 179.9164 -0.2858 -0.2969 179.9176 -179.6834 0.5311 179.915 0.0364 0.1155 -179.763 -179.9266 -0.0626 -0.1392 179.7247 7.9868 -172.6089 -178.728 0.6764 172.0046 -8.0608 -0.9678 178.9668 179.4414 -0.5884 0.0313 -179.9985 -179.6208 0.5904 0.4451 -179.3436 -179.6765 0.1993 0.1121 179.9879 -0.4239 179.7001 179.6059 -0.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 10970 LenP2D= 33921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.12D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00288 0.00314 0.00461 0.00513 0.00830 0.01385 0.01640 0.01783 0.01854 0.01876 0.01958 0.01980 0.01988 0.02006 0.02043 0.02086 0.02096 0.02114 0.02120 0.02126 0.02128 0.02134 0.02147 0.02164 0.02249 0.04198 0.04891 0.05343 0.05479 0.05558 0.05706 0.05751 0.06256 0.07058 0.07240 0.15226 0.15617 0.15788 0.15862 0.15999 0.16000 0.16001 0.16002 0.16013 0.16018 0.16030 0.16046 0.16057 0.16127 0.16142 0.16216 0.17790 0.18287 0.20577 0.22001 0.22406 0.22922 0.23627 0.24193 0.24511 0.24963 0.25034 0.25036 0.25743 0.28295 0.28844 0.29196 0.30387 0.30881 0.31242 0.32876 0.33112 0.33340 0.33370 0.33729 0.33829 0.33909 0.34030 0.34121 0.34143 0.34180 0.34308 0.34380 0.34427 0.34635 0.34671 0.34720 0.34828 0.35142 0.36274 0.39371 0.40537 0.41112 0.41690 0.42340 0.42800 0.44039 0.44539 0.45625 0.46014 0.46070 0.46828 0.48402 0.49976 0.53756 0.60597 0.78288 RFO step: Lambda=-5.52949006D-08. 1 2 0.00089353 0.00000045 0.00000054 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.43366 3.45746 2.82093 2.63447 2.78262 2.49134 2.66516 2.69246 2.92661 2.92373 2.08535 2.71566 2.72574 2.08886 2.08975 2.08678 2.08739 2.08763 2.08682 2.09491 2.07965 2.08899 2.64453 2.06515 2.63657 2.06654 2.68943 2.06984 2.70213 2.06844 2.68941 2.69890 2.66132 2.63975 2.06676 2.66895 2.66865 2.06649 2.06568 2.13132 2.06451 2.08555 2.00469 1.98916 1.94390 1.95590 1.85542 1.95390 1.89624 1.85241 2.10325 2.13159 2.04830 1.93014 1.93658 1.93655 1.88134 1.89219 1.88521 1.96502 1.90450 1.93738 1.87173 1.89548 1.88708 1.96179 1.91459 1.93240 1.88362 1.88989 1.87902 2.11032 2.09854 2.07396 2.11761 2.10122 2.06391 2.11658 2.10648 2.06009 2.10763 2.11076 2.06469 2.02948 2.18785 2.06584 2.06321 2.16247 2.05750 2.10012 2.05867 2.12439 2.08878 2.05329 2.14112 2.08042 2.06602 2.13675 2.09366 2.09199 2.09753 2.06529 2.11082 2.10707 -1.68973 2.38936 0.37293 1.38696 -0.81714 -2.83357 -2.98737 0.16464 0.21988 -2.91130 1.86774 -0.22796 -2.29932 -1.33700 2.85048 0.77913 -3.13850 -3.14057 -0.00512 -3.12022 0.02637 3.09749 -1.09886 0.99705 -0.98050 1.10633 -3.08093 1.05955 -3.13680 -1.04088 1.24189 -2.96528 -0.88729 -0.95677 1.11924 -3.08595 -3.02304 -0.94703 1.13096 3.13913 0.02662 -0.01239 -3.12491 -3.13881 0.03540 0.01289 -3.09609 0.00375 -3.12861 3.11667 -0.01570 -0.00466 -3.13034 3.10499 -0.02070 3.14074 0.00485 -0.00984 3.13745 -3.13972 -0.00439 -0.01362 3.12171 0.00650 -3.13695 -3.13978 -0.00004 3.13574 -0.00548 -0.00088 3.14109 3.14082 -0.00124 0.00105 -3.14102 -3.13985 0.00082 0.00135 -3.14116 3.14086 -0.00015 0.00018 -3.14083 -0.00110 3.13991 3.14097 -0.00121 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00004 0.00005 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00006 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00002 -0.00006 -0.00005 3.43372 3.45745 2.82093 2.63450 2.78259 2.49135 2.66528 2.69260 2.92662 2.92372 2.08534 2.71564 2.72573 2.08886 2.08975 2.08676 2.08737 2.08765 2.08681 2.09492 2.07970 2.08894 2.64455 2.06515 2.63658 2.06655 2.68940 2.06983 2.70211 2.06842 2.68941 2.69888 2.66127 2.63976 2.06676 2.66890 2.66868 2.06648 2.06567 2.13128 2.06445 2.08567 2.00484 1.98925 1.94396 1.95581 1.85544 1.95394 1.89623 1.85239 2.10328 2.13156 2.04831 1.93013 1.93657 1.93654 1.88133 1.89219 1.88526 1.96497 1.90456 1.93734 1.87175 1.89546 1.88711 1.96185 1.91461 1.93233 1.88368 1.88992 1.87893 2.11033 2.09854 2.07395 2.11762 2.10122 2.06391 2.11656 2.10648 2.06011 2.10761 2.11078 2.06469 2.02945 2.18784 2.06587 2.06319 2.16251 2.05748 2.10007 2.05868 2.12443 2.08877 2.05330 2.14111 2.08039 2.06603 2.13676 2.09364 2.09206 2.09749 2.06529 2.11089 2.10701 -1.69031 2.38875 0.37238 1.38673 -0.81738 -2.83376 -2.98673 0.16542 0.22017 -2.91086 1.86604 -0.22979 -2.30100 -1.33836 2.84899 0.77778 -3.13768 -3.14097 -0.00563 -3.12045 0.02595 3.09682 -1.09956 0.99640 -0.98122 1.10559 -3.08164 1.05883 -3.13755 -1.04159 1.24045 -2.96668 -0.88864 -0.95823 1.11782 -3.08733 -3.02451 -0.94845 1.12958 3.13933 0.02692 -0.01233 -3.12475 -3.13895 0.03532 0.01289 -3.09603 0.00365 -3.12862 3.11647 -0.01581 -0.00468 -3.13026 3.10492 -0.02066 3.14072 0.00493 -0.00995 3.13744 -3.13963 -0.00440 -0.01363 3.12159 0.00640 -3.13706 -3.13972 0.00002 3.13588 -0.00541 -0.00092 3.14098 3.14079 -0.00124 0.00102 -3.14101 -3.13988 0.00081 0.00140 -3.14110 3.14092 -0.00009 0.00022 -3.14079 -0.00113 3.13989 3.14091 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.003685 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.761524e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 18 18 19 20 20 21 17 19 6 7 10 5 15 16 8 9 22 11 12 23 24 25 26 27 28 29 30 31 13 32 14 33 15 34 15 35 17 18 20 19 36 21 21 37 38 1.817 1.8296 1.4928 1.3941 1.4725 1.3184 1.4103 1.4248 1.5487 1.5472 1.1035 1.4371 1.4424 1.1054 1.1059 1.1043 1.1046 1.1047 1.1043 1.1086 1.1005 1.1054 1.3994 1.0928 1.3952 1.0936 1.4232 1.0953 1.4299 1.0946 1.4232 1.4282 1.4083 1.3969 1.0937 1.4123 1.4122 1.0935 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 7 5 4 3 3 3 8 8 9 3 3 11 6 6 6 23 23 24 6 6 6 26 26 27 3 3 3 29 29 30 7 7 13 7 7 14 11 11 15 12 12 15 4 4 13 5 5 17 1 1 16 16 16 19 2 2 18 17 17 21 19 19 20 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 7 10 10 15 16 8 9 22 9 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 13 14 14 17 18 18 16 20 20 19 36 36 18 21 21 21 37 37 20 38 38 122.1154 118.2877 119.4935 114.8602 113.9703 111.3775 112.0647 106.3075 111.9502 108.6466 106.1355 120.5071 122.1312 117.3592 110.589 110.9578 110.9561 107.7929 108.4148 108.0148 112.5872 109.1199 111.0035 107.2423 108.603 108.1219 112.4025 109.698 110.7185 107.9234 108.2829 107.6599 120.9126 120.2376 118.8294 121.3303 120.3909 118.2533 121.2712 120.6924 118.0344 120.7581 120.9377 118.2981 116.2805 125.3547 118.364 118.213 123.9005 117.886 120.3281 117.9531 121.7187 119.6782 117.6449 122.6769 119.1995 118.3739 122.4265 119.9581 119.8624 120.1794 118.3325 120.9412 120.7264 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 7 10 10 10 6 6 10 10 6 6 6 7 7 7 15 5 5 4 4 3 3 3 9 9 9 22 22 22 3 3 3 8 8 8 22 22 22 3 3 12 12 3 3 11 11 7 7 32 32 7 7 33 33 11 11 34 34 12 12 35 35 5 5 18 18 5 5 17 17 1 1 16 16 16 16 36 36 2 2 18 18 17 17 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 5 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 8 9 22 8 9 22 11 12 11 12 29 30 31 29 30 31 16 13 14 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 4 14 4 14 4 13 4 13 1 20 1 20 19 36 19 36 21 37 21 37 2 21 2 21 20 38 20 38 19 38 19 -96.8145 136.9 21.3671 79.467 -46.8185 -162.3513 -171.1637 9.433 12.5983 -166.805 107.0139 -13.0613 -131.7412 -76.6043 163.3205 44.6406 -179.823 -179.9413 -0.2936 -178.7752 1.5107 177.473 -62.9603 57.127 -56.1785 63.3882 -176.5245 60.7079 -179.7254 -59.638 71.155 -169.8983 -50.8381 -54.8189 64.1278 -176.812 -173.2076 -54.2609 64.7993 179.8588 1.525 -0.7101 -179.0439 -179.8406 2.0285 0.7383 -177.3927 0.215 -179.2562 178.5718 -0.8993 -0.2667 -179.3555 177.903 -1.1857 179.9513 0.2779 -0.5639 179.7627 -179.8924 -0.2514 -0.7801 178.8608 0.3726 -179.7338 -179.896 -0.0024 179.6646 -0.3141 -0.0503 179.971 179.956 -0.0713 0.0599 -179.9673 -179.9001 0.0472 0.0775 -179.9752 179.958 -0.0085 0.0103 -179.9562 -0.0632 179.9034 179.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0972999999998 AuxInfo=1/0/N:8,9,10,21,13,14,11,12,20,18,6,19,15,7,17,16,2,1,4,5,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s6;s3;s7;s7;s11;s12;s4s13s14;s5;s1s16;s16;s2s18;s17;s19s20;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.205121 0.000000 8.407861 10.902183 0.000000 3.893397 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5.704595 4.189039 2.200267 5.075028 4.949010 2.517091 1.092831 3.460517 2.151180 3.922118 3.439150 6.858348 8.127070 7.045227 8.394820 9.331349 9.463202 4.547618 6.112596 5.143480 5.022469 5.145153 5.980857 4.731045 2.396561 3.601794 2.240138 0.000000 6.297744 9.975520 2.747616 4.659788 4.838675 2.637331 2.207346 3.117988 4.011630 4.191630 3.461056 1.093568 3.912932 2.141731 3.434390 6.251787 6.907072 7.258585 8.589406 8.315176 9.085455 1.945523 3.622735 4.061873 2.680654 4.845508 4.344640 4.279730 4.813543 4.724420 4.546706 4.383563 0.000000 6.906802 6.572787 4.628352 2.579697 3.889446 5.966078 3.464415 6.781608 6.964255 4.900937 2.173218 3.915119 1.095310 3.435250 2.165746 4.752011 6.131188 4.678067 5.981859 7.184963 7.133775 5.950323 7.766989 7.072218 6.412126 7.378969 7.872869 6.692211 4.842263 5.987878 4.522816 2.485563 5.007812 0.000000 3.951044 7.786403 4.650098 2.771189 2.494669 5.009299 3.470689 5.495917 6.330348 5.924636 3.923871 2.171391 3.435215 1.094569 2.174083 3.855743 4.431411 5.004299 6.262392 5.839584 6.645544 4.319695 6.034760 6.344800 4.838766 7.167646 6.718714 6.369861 6.370356 6.713559 5.997671 5.016290 2.475799 4.326973 0.000000 4.981571 2.958351 7.909928 2.426645 2.738695 8.972844 6.540679 9.661589 10.127630 8.526197 5.671455 6.192096 4.272271 4.947027 3.760577 2.164575 3.424195 1.093682 2.190237 3.925708 3.463661 8.606460 10.494568 10.178263 9.039746 10.749604 10.846637 9.855985 8.556062 9.589504 8.172193 6.260651 7.085857 3.813066 5.054176 0.000000 2.880386 4.970207 10.932513 5.735199 4.614423 11.464198 9.593043 11.890845 12.731391 12.003138 9.367460 8.550651 8.135334 7.190003 6.913501 3.457842 2.170898 3.925813 3.423140 1.093538 2.177785 10.740984 12.381561 12.690577 11.095325 13.584512 13.093750 12.613073 12.270183 12.929490 11.828959 10.282052 8.924005 8.206190 6.464129 5.019120 0.000000 4.955108 2.922227 11.718770 6.077467 5.378090 12.515350 10.326714 13.058397 13.745302 12.568808 9.753769 9.563085 8.385594 8.170058 7.460105 3.954851 3.437270 3.449230 2.185673 2.183256 1.093109 11.924199 13.708231 13.736439 12.298225 14.509841 14.271171 13.523539 12.697800 13.583972 12.270238 10.490442 10.172950 8.121849 7.726449 4.366990 2.520437 0.000000 0.5395493 0.0851284 0.0746121 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 10932 LenP2D= 33785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.86D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1702.62644605273 -1702.69447626555 -0.068030212822 -1702.80692479525 -0.112448529697 -1701.83724135155 0.969683443701 -1702.84615755883 -1.008916207281 -1702.67453348556 0.171624073268 -1702.97499676339 -0.300463277830 -1702.97640605185 -0.001409288454 -1702.97981672154 -0.003410669697 -1702.97987361973 -0.000056898187 -1702.97990105752 -0.000027437795 -1702.97990527235 -0.000004214829 -1702.97992322278 -0.000017950424 -1702.97992351555 -0.000000292775 -1702.97992308001 0.000000435547 -1702.97992365082 -0.000000570818 -1702.97992368512 -0.000000034294 -1702.97992368623 -0.000000001116 -1702.97992368642 -0.000000000185 -1702.97992368638 0.000000000034 -1702.97992369 20 1.697329016495e+03 -7.474134659695e+03 2.340096425882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79284587e+00 1.99082778e-02 -1.17221338e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 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 1 1 1 1 1 1 1 1 1 -0.024438382 -0.028161813 -0.030567342 0.024147564 0.027779571 0.029270602 -0.005012721 0.000787007 -0.010045592 -0.025278224 0.052652431 -0.003397787 0.028636896 -0.049380800 0.001821623 0.007919928 -0.003791562 0.009077839 -0.013786404 0.000501423 0.006672367 0.002747042 -0.003382685 -0.005470958 -0.000714176 -0.001868157 0.006170737 0.001501357 -0.001849532 0.007797346 -0.006836235 0.004021625 -0.001060309 -0.002389649 -0.004562540 0.000276233 0.006785706 0.002995272 -0.001271617 0.007733214 -0.009740728 0.000547041 0.014223431 0.002959582 0.000160173 -0.014902277 -0.000708430 0.000880272 0.015977484 0.015784020 0.021348516 -0.005722754 0.002984727 0.000213729 -0.013013120 -0.013778502 -0.015274164 0.003487606 -0.003621870 -0.004169789 0.007941826 -0.001248756 -0.000965558 -0.013362884 0.013112420 -0.004022343 -0.003038037 -0.005498067 0.001119347 -0.004428163 0.005715134 -0.000285145 0.004915994 -0.000490462 -0.002458854 -0.004353318 0.002332409 -0.002929745 -0.002503800 -0.005361432 -0.000824346 0.002619307 0.000678294 0.003417794 -0.000704117 0.000528426 -0.000827685 0.002978632 -0.000952298 0.000009889 0.001608578 0.001062474 -0.003652904 -0.002182664 0.003150818 -0.000804726 0.003880538 -0.001582390 -0.000127906 0.002623377 -0.000708874 -0.000021662 0.001938688 0.000167338 -0.000106845 -0.001791593 0.000301881 0.000421465 0.000343017 -0.000917842 -0.001499810 0.002448332 0.000091886 0.000580114 0.052652431 0.011471552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1703.00347061432 -1703.00349137506 -0.000020760747 -1703.00361303771 -0.000121662644 -1703.00361174798 0.000001289728 -1703.00361332324 -0.000001575261 -1703.00361335784 -0.000000034604 -1703.00361350940 -0.000000151552 -1703.00361351264 -0.000000003243 -1703.00361351279 -0.000000000147 -1703.00361351284 -0.000000000055 -1703.00361351287 -0.000000000026 -1703.00361351 11 1.696472127984e+03 -7.434886334286e+03 2.321070633900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697183 -100.696031 -14.043144 -14.031626 -14.024404 -9.967354 -9.966172 -9.965146 -9.961449 -9.948274 -9.943702 -9.928005 -9.924828 -9.924459 -9.916823 -9.913492 -9.913159 -9.910098 -9.910056 -9.907736 -9.904034 -9.176174 -9.174905 -7.001937 -7.000892 -6.988225 -6.987886 -6.987109 -6.986202 -0.931666 -0.886836 -0.819078 -0.787472 -0.780364 -0.744633 -0.734524 -0.720765 -0.690561 -0.678621 -0.662541 -0.646776 -0.638402 -0.611933 -0.572713 -0.561312 -0.545257 -0.522281 -0.509758 -0.494570 -0.468862 -0.450356 -0.446752 -0.428764 -0.427083 -0.414192 -0.402930 -0.398585 -0.393877 -0.387137 -0.385026 -0.380337 -0.378366 -0.371844 -0.365686 -0.356545 -0.352014 -0.349364 -0.339561 -0.331931 -0.328745 -0.322755 -0.316656 -0.311640 -0.307804 -0.297321 -0.271127 -0.264556 -0.261072 -0.258563 -0.235391 -0.230728 -0.212497 -0.176300 -0.172332 -0.110293 -0.045966 -0.043170 -0.028214 -0.013437 -0.006252 0.002354 0.055113 0.069149 0.077079 0.088103 0.094016 0.098838 0.104064 0.105754 0.113017 0.117095 0.123833 0.136257 0.137027 0.143740 0.145950 0.149777 0.156942 0.163901 0.166815 0.169549 0.175999 0.184879 0.192977 0.196177 0.201576 0.206664 0.207508 0.218321 0.234290 0.240035 0.247715 0.256504 0.257363 0.265278 0.269588 0.276277 0.287283 0.295534 0.298908 0.304766 0.311164 0.317911 0.326907 0.328285 0.335052 0.343716 0.346861 0.350101 0.351916 0.358878 0.365926 0.368735 0.372652 0.377424 0.382231 0.388381 0.390876 0.393774 0.396291 0.400000 0.408938 0.409962 0.414452 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97465 1.01011 1.09097 0.92198 1.79983 1.78642 1.80119 0.22742 0.22863 0.22791 0.88741 0.71519 0.89829 0.88954 0.65031 0.95214 0.74383 1.22402 0.97459 1.01043 1.08707 0.92909 1.79831 1.78771 1.80150 0.22768 0.22857 0.22799 0.86650 0.73086 0.90115 0.87761 0.68430 0.96507 1.15913 0.83112 0.81098 0.73074 0.94556 0.93681 1.19595 0.06081 0.05895 0.43615 1.15993 0.83000 0.90054 0.84119 0.97566 1.06226 0.80997 0.11799 0.13709 0.27389 1.15992 0.83000 0.89944 0.84791 0.94521 1.05402 0.84959 0.10916 0.13724 0.27859 1.17439 0.81417 0.73469 0.55115 0.87684 0.81355 0.88680 0.07029 0.11437 0.03902 1.17444 0.81407 0.76998 0.32074 0.83430 0.94083 0.78191 -0.09541 -0.14450 0.16713 1.17426 0.81432 0.72593 0.68682 0.92035 0.91925 0.86730 0.22202 0.20673 0.13048 1.17425 0.81431 0.72459 0.70069 0.88513 0.92500 0.89934 0.16375 0.21256 0.18320 1.17423 0.81437 0.73222 0.71695 0.92033 0.82085 0.95308 0.20003 0.11199 0.21801 1.17430 0.81412 0.74499 0.53757 0.92069 0.90793 0.81130 0.03227 0.12513 0.27470 1.17432 0.81408 0.74687 0.53490 0.92480 0.90375 0.80403 0.05989 0.09939 0.26469 1.17442 0.81398 0.75606 0.56705 0.93252 0.92744 0.74033 0.07980 0.14820 0.22297 1.17439 0.81400 0.75417 0.56692 0.92802 0.93636 0.74277 0.02553 0.15550 0.21163 1.17434 0.81406 0.76596 0.34834 0.84563 0.92335 0.82916 0.02072 -0.07359 0.21005 1.17439 0.81397 0.77043 0.31773 0.86127 0.90770 0.81263 0.02258 -0.17291 0.18995 1.17449 0.81389 0.74450 0.71447 0.91627 0.79319 0.82483 0.08382 -0.00692 0.23633 1.17434 0.81404 0.75292 0.53406 0.91258 0.93430 0.77937 -0.04775 0.18376 0.21027 1.17450 0.81395 0.74922 0.65504 0.91201 0.79522 0.82653 -0.05081 -0.03318 0.23633 1.17438 0.81411 0.75569 0.50914 0.90403 0.92994 0.78268 -0.02285 0.12167 0.22658 1.17438 0.81411 0.75512 0.52591 0.94912 0.88462 0.77945 0.16836 -0.02580 0.21502 0.51989 0.25778 0.50888 0.27380 0.51006 0.27781 0.51008 0.25090 0.51166 0.28257 0.50912 0.26336 0.50910 0.25830 0.51047 0.25292 0.51379 0.25578 0.51056 0.24411 0.51777 0.23869 0.51741 0.25838 0.51230 0.23950 0.50864 0.20916 0.50328 0.19473 0.51076 0.23077 0.51074 0.22913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl 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 H H H H H H H H H -0.029852 -0.066289 -0.166199 -0.108534 -0.111083 -0.075252 0.436513 -0.667453 -0.682816 -0.662068 -0.342999 -0.326733 -0.362766 -0.309294 0.141979 0.302281 -0.294866 -0.247885 -0.078817 -0.195370 -0.240283 0.222334 0.217315 0.212122 0.239013 0.205768 0.227525 0.232601 0.236607 0.230429 0.245331 0.243544 0.224212 0.248202 0.282198 0.301987 0.258469 0.260127 0.00000 -3.13549521e+00 8.06090625e-02 1.78412140e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9696 0.2049 0.0453 7.9724 -100.0367 -135.2986 -142.3157 -9.2394 -2.3826 0.9631 25.8470 -9.4149 -16.4321 -9.2394 -2.3826 0.9631 -309.1524 25.5259 10.1665 -92.3495 -51.8245 -10.8031 -52.1801 4.3905 6.3442 -4.7356 -13851.6755 -2102.9952 -437.3937 -440.4898 -76.4854 54.5180 -221.6201 55.2058 -246.4403 -2877.7589 -2749.3519 -436.6572 -72.3766 8.3009 30.2834 0 -1703.0036135 7.527E-9 1.646E-5 19.2165941,-6.9997488,-12.2168452,-6.8692389,-1.7714219,0.7160463 C01 [X(C16H17Cl2N3)] -3.1354952 0.0806091 0.0178412 @ -0.000014685 -0.000027360 -0.000000273 -0.000000427 0.000002512 -0.000002386 -0.000031010 0.000025365 0.000005842 -0.000015613 -0.000004530 -0.000035481 -0.000009482 -0.000001217 -0.000030202 0.000010684 0.000006471 -0.000002176 0.000024088 -0.000014403 0.000002639 -0.000000175 -0.000009575 -0.000015538 0.000004525 0.000010623 -0.000004690 0.000013400 -0.000008356 0.000001213 -0.000002347 -0.000003750 -0.000010864 -0.000006614 0.000010838 -0.000000495 0.000014387 0.000002507 -0.000004095 0.000009006 0.000002760 0.000000672 -0.000059588 0.000002303 0.000038125 0.000043959 -0.000012151 0.000041418 0.000046903 0.000049655 0.000016158 0.000025954 0.000009584 0.000001493 -0.000004843 -0.000042891 -0.000013179 -0.000033454 -0.000044748 -0.000005829 0.000005289 0.000046252 0.000011034 -0.000006456 0.000005106 0.000009302 0.000004778 0.000001248 0.000000755 -0.000002067 -0.000002399 0.000010107 -0.000006917 -0.000002357 0.000006221 0.000008291 0.000005885 0.000001428 -0.000007203 0.000003622 0.000000249 -0.000002015 0.000002204 -0.000002620 0.000001983 -0.000000247 -0.000004142 -0.000012208 0.000003460 -0.000013187 -0.000007287 -0.000003391 -0.000002440 0.000004583 -0.000001418 -0.000001833 0.000005519 0.000000231 0.000003629 -0.000003181 -0.000000623 -0.000005536 -0.000001638 0.000003721 0.000002500 0.000001780 -0.000005491 -0.000005907 0.000004305 0.000003685 0.000006004 -0.000002225 -0.000013125 0.000002085 305.0972999999998 AuxInfo=1/0/N:8,9,10,21,13,14,11,12,20,18,6,19,15,7,17,16,2,1,4,5,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s6;s3;s7;s7;s11;s12;s4s13s14;s5;s1s16;s16;s2s18;s17;s19s20;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292354 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0972999999998 0 1 AuxInfo=1/0/N:8,9,10,21,13,14,11,12,20,18,6,19,15,7,17,16,2,1,4,5,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s6;s3;s7;s7;s11;s12;s4s13s14;s5;s1s16;s16;s2s18;s17;s19s20;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30020.inp" -scrdir="/scratch/" chk=000292354-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 000292354 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 35 35 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000050 0.102820 0.026569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.058726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.3399561513 260 596 260 84 84 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0972999999998 AuxInfo=1/0/N:8,9,10,21,13,14,11,12,20,18,6,19,15,7,17,16,2,1,4,5,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s6;s3;s7;s7;s11;s12;s4s13s14;s5;s1s16;s16;s2s18;s17;s19s20;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431847 0.000000 8.592864 10.858533 0.000000 4.348173 5.345998 5.676986 0.000000 3.030453 5.308011 6.412420 1.318359 0.000000 8.910003 11.929473 1.492772 6.624584 7.140453 0.000000 7.352904 9.495518 1.394100 4.283710 5.038746 2.526775 0.000000 9.264209 12.599202 2.512414 7.296167 7.716657 1.548697 3.421889 0.000000 10.190265 13.068250 2.521371 7.842485 8.407541 1.547172 3.721217 2.565839 0.000000 9.815039 11.412657 1.472498 6.496290 7.409668 2.545579 2.476502 3.266194 2.979177 0.000000 7.469141 8.570704 2.458195 3.708150 4.758130 3.838668 1.437066 4.711844 4.838676 2.862279 0.000000 6.121036 9.124277 2.482541 3.778556 4.185116 2.962221 1.442400 3.643619 4.315032 3.809626 2.459853 0.000000 6.479882 7.179248 3.737536 2.406642 3.583954 4.990644 2.467761 5.799843 6.076233 4.257339 1.399427 2.820060 0.000000 4.879275 7.835233 3.753958 2.523393 2.792150 4.354935 2.473857 4.974074 5.668454 4.941501 2.829606 1.395212 2.450231 0.000000 5.081725 6.712177 4.270524 1.410342 2.300106 5.228307 2.876501 5.938734 6.454289 5.148377 2.459985 2.455975 1.423182 1.429905 0.000000 2.817538 4.127191 7.797485 2.300943 1.424790 8.561707 6.412637 9.128484 9.813839 8.732208 5.993344 5.608607 4.707262 4.216614 3.586800 0.000000 1.817017 4.615406 8.788415 3.602571 2.443904 9.386133 7.437047 9.866699 10.658030 9.837309 7.199656 6.445344 5.986679 5.065803 4.743626 1.423175 0.000000 4.130977 2.791501 8.429093 2.757216 2.517872 9.367361 7.037418 9.999751 10.569829 9.182471 6.342356 6.475744 4.958410 5.134424 4.167432 1.428195 2.442640 0.000000 4.602451 1.829611 9.825799 4.152022 3.773103 10.750869 8.433846 11.364820 11.952092 10.569709 7.724577 7.843511 6.334146 6.484656 5.562191 2.442674 2.785827 1.396896 0.000000 2.771982 4.105251 10.150516 4.773719 3.750874 10.784037 8.785468 11.265341 12.045990 11.155431 8.455098 7.837463 7.180231 6.451227 6.023292 2.473107 1.408312 2.832313 2.425307 0.000000 4.097954 2.792524 10.633301 5.007748 4.285026 11.422562 9.242318 11.970155 12.657497 11.501923 8.699100 8.469991 7.342433 7.077055 6.380712 2.861774 2.442109 2.462082 1.412346 1.412187 0.000000 8.120778 11.537794 2.090747 6.217427 6.575203 1.103521 2.580212 2.170039 2.135525 3.416524 3.975948 2.505400 4.910553 3.823729 4.878681 7.991757 8.713700 8.899550 10.257929 10.115636 10.835284 0.000000 9.654968 13.420729 3.469170 8.092437 8.388690 2.196438 4.354082 1.105377 2.793922 4.249182 5.709200 4.365047 6.751377 5.664073 6.762740 9.797764 10.425363 10.759697 12.105985 11.828358 12.623766 2.520026 0.000000 10.139823 13.106921 2.808120 7.886884 8.425212 2.201480 3.893113 1.105850 2.856826 3.038346 4.991261 4.408336 6.182204 5.722822 6.521643 9.821435 10.637694 10.597424 11.970261 12.021775 12.651866 3.097704 1.786569 0.000000 8.484851 11.937686 2.761997 6.688332 7.030080 2.200270 3.255127 1.104274 3.526656 3.659929 4.507784 3.211240 5.415310 4.399819 5.399887 8.414728 9.105522 9.321251 10.660686 10.490715 11.219228 2.518028 1.792334 1.788196 0.000000 11.081127 13.690036 2.907681 8.513781 9.171904 2.219618 4.263479 2.814175 1.104600 2.833116 5.233857 5.065909 6.567539 6.433404 7.109841 10.575014 11.481070 11.259935 12.653083 12.864871 13.421681 3.082323 3.093301 2.661814 3.851575 0.000000 10.451006 13.779881 3.456371 8.510715 8.942504 2.175741 4.546095 2.834445 1.104727 4.052116 5.771023 4.871010 6.932926 6.205337 7.147541 10.351121 11.083964 11.207175 12.572079 12.479456 13.185400 2.414530 2.614538 3.263592 3.819032 1.778758 0.000000 10.172875 12.753777 2.728389 7.662825 8.280718 2.199543 3.744957 3.527488 1.104299 3.123190 4.681950 4.415590 5.873702 5.663370 6.318244 9.649291 10.538013 10.334070 11.702398 11.897923 12.448278 2.513335 3.826461 3.847578 4.374789 1.793845 1.788520 0.000000 10.196659 11.384967 2.154398 6.667048 7.663537 3.215484 2.934270 4.208266 3.282371 1.108578 2.993619 4.324448 4.344992 5.345722 5.379292 8.936190 10.101893 9.279436 10.650155 11.384735 11.647324 3.956568 5.111959 4.031101 4.673540 3.139903 4.385530 3.059440 0.000000 10.642192 12.484332 2.114654 7.514039 8.368694 2.579701 3.369638 2.991578 2.670508 1.100501 3.937278 4.558533 5.326294 5.797925 6.145303 9.717067 10.774213 10.220891 11.611082 12.113403 12.510984 3.630547 3.852510 2.479239 3.616587 2.157637 3.665520 3.064073 1.786320 0.000000 9.768810 11.001495 2.131196 6.270643 7.254212 3.349146 2.694107 3.755152 4.013725 1.105446 2.712726 4.027069 4.004061 4.985834 5.001857 8.517621 9.671361 8.874575 10.240771 10.949478 11.220964 4.175173 4.821642 3.406693 3.891843 3.814986 5.051661 4.219828 1.794392 1.780795 0.000000 8.503750 9.057934 2.707480 4.557693 5.704594 4.189039 2.200267 5.075028 4.949010 2.517092 1.092831 3.460517 2.151180 3.922118 3.439150 6.858348 8.127070 7.045226 8.394820 9.331349 9.463202 4.547618 6.112597 5.143480 5.022470 5.145153 5.980857 4.731045 2.396562 3.601793 2.240139 0.000000 6.297744 9.975520 2.747616 4.659787 4.838675 2.637331 2.207345 3.117988 4.011629 4.191630 3.461055 1.093569 3.912932 2.141731 3.434390 6.251787 6.907072 7.258585 8.589406 8.315176 9.085455 1.945524 3.622735 4.061873 2.680655 4.845508 4.344640 4.279730 4.813543 4.724419 4.546706 4.383563 0.000000 6.906803 6.572788 4.628351 2.579697 3.889447 5.966078 3.464415 6.781608 6.964254 4.900937 2.173218 3.915119 1.095311 3.435251 2.165746 4.752012 6.131189 4.678068 5.981859 7.184963 7.133776 5.950323 7.766989 7.072218 6.412126 7.378969 7.872869 6.692211 4.842263 5.987877 4.522816 2.485563 5.007812 0.000000 3.951044 7.786404 4.650097 2.771189 2.494670 5.009299 3.470689 5.495916 6.330347 5.924636 3.923871 2.171390 3.435215 1.094569 2.174083 3.855744 4.431411 5.004299 6.262393 5.839584 6.645544 4.319694 6.034760 6.344799 4.838766 7.167645 6.718713 6.369860 6.370356 6.713558 5.997671 5.016290 2.475799 4.326974 0.000000 4.981572 2.958352 7.909927 2.426645 2.738695 8.972844 6.540679 9.661589 10.127629 8.526196 5.671455 6.192096 4.272270 4.947027 3.760577 2.164575 3.424195 1.093682 2.190237 3.925709 3.463661 8.606460 10.494568 10.178262 9.039746 10.749604 10.846637 9.855985 8.556062 9.589503 8.172193 6.260650 7.085857 3.813066 5.054177 0.000000 2.880387 4.970207 10.932513 5.735199 4.614423 11.464199 9.593044 11.890845 12.731391 12.003138 9.367460 8.550651 8.135334 7.190003 6.913501 3.457842 2.170898 3.925813 3.423140 1.093538 2.177784 10.740985 12.381561 12.690577 11.095326 13.584512 13.093751 12.613074 12.270184 12.929490 11.828960 10.282052 8.924005 8.206191 6.464130 5.019120 0.000000 4.955108 2.922227 11.718769 6.077467 5.378089 12.515350 10.326714 13.058396 13.745301 12.568808 9.753768 9.563084 8.385593 8.170057 7.460105 3.954850 3.437270 3.449229 2.185673 2.183256 1.093109 11.924199 13.708230 13.736439 12.298225 14.509841 14.271170 13.523539 12.697800 13.583971 12.270238 10.490441 10.172950 8.121849 7.726449 4.366990 2.520437 0.000000 C16H17Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0972999999998 AuxInfo=1/0/N:8,9,10,21,13,14,11,12,20,18,6,19,15,7,17,16,2,1,4,5,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2CC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s6;s3;s7;s7;s11;s12;s4s13s14;s5;s1s16;s16;s2s18;s17;s19s20;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5395492 0.0851284 0.0746121 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= 14196 NPrTT= 70615 LenC2= 10932 LenP2D= 33785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.86D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1702.67763246205 -1702.75087537914 -0.073242917086 -1702.93174656076 -0.180871181617 -1702.85554789986 0.076198660895 -1702.96095415813 -0.105406258263 -1703.00227145188 -0.041317293757 -1703.00283412994 -0.000562678059 -1703.00348370708 -0.000649577138 -1703.00355635115 -0.000072644073 -1703.00356086770 -0.000004516547 -1703.00359148276 -0.000030615055 -1703.00359167402 -0.000000191260 -1703.00359105044 0.000000623573 -1703.00359209648 -0.000001046033 -1703.00359224676 -0.000000150289 -1703.00359224960 -0.000000002836 -1703.00359224994 -0.000000000337 -1703.00359225002 -0.000000000079 -1703.00359225005 -0.000000000032 -1703.00359225 19 1.696472176740e+03 -7.434886472071e+03 2.321070746930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540529. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.65D+03 5.73D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.17D+03 9.50D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.91D+00 2.04D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.77D-03 6.20D-03. 79 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.22D-06 9.47D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.28D-10 1.18D-06. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.34D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 579.183 -14.087 232.626 -0.701 0.655 102.746 1255.953 -93.084 482.412 -3.263 4.940 155.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3016.400S 2018-04-10T04:02:39.000+02:00 -100.69719 -100.69603 -14.04314 -14.03163 -14.02441 -9.96736 -9.96617 -9.96514 -9.96145 -9.94827 -9.94370 -9.92800 -9.92483 -9.92446 -9.91682 -9.91349 -9.91316 -9.91009 -9.91005 -9.90773 -9.90403 -9.17618 -9.17491 -7.00194 -7.00089 -6.98823 -6.98789 -6.98711 -6.98620 -0.93167 -0.88684 -0.81908 -0.78747 -0.78036 -0.74463 -0.73452 -0.72076 -0.69056 -0.67862 -0.66254 -0.64678 -0.63840 -0.61193 -0.57271 -0.56131 -0.54526 -0.52228 -0.50976 -0.49457 -0.46886 -0.45036 -0.44675 -0.42876 -0.42708 -0.41419 -0.40293 -0.39858 -0.39388 -0.38714 -0.38503 -0.38034 -0.37836 -0.37184 -0.36569 -0.35654 -0.35202 -0.34936 -0.33956 -0.33193 -0.32875 -0.32275 -0.31665 -0.31164 -0.30780 -0.29732 -0.27112 -0.26455 -0.26107 -0.25856 -0.23539 -0.23073 -0.21250 -0.17630 -0.17233 -0.11029 -0.04596 -0.04317 -0.02821 -0.01344 -0.00625 0.00236 0.05511 0.06917 0.07708 0.08811 0.09401 0.09884 0.10409 0.10575 0.11302 0.11710 0.12383 0.13629 0.13706 0.14374 0.14596 0.14978 0.15695 0.16391 0.16682 0.16956 0.17600 0.18488 0.19299 0.19618 0.20158 0.20667 0.20751 0.21834 0.23431 0.24006 0.24772 0.25651 0.25736 0.26530 0.26963 0.27632 0.28731 0.29554 0.29893 0.30478 0.31118 0.31793 0.32691 0.32830 0.33507 0.34371 0.34685 0.35012 0.35191 0.35889 0.36591 0.36873 0.37266 0.37743 0.38223 0.38838 0.39087 0.39377 0.39624 0.40000 0.40894 0.40997 0.41445 0.41704 0.41919 0.42237 0.42489 0.43757 0.44594 0.45859 0.46620 0.47246 0.48921 0.49485 0.50838 0.51118 0.53644 0.54256 0.55819 0.57825 0.60240 0.60302 0.60818 0.61108 0.62465 0.63443 0.63897 0.65037 0.66251 0.67267 0.69466 0.69565 0.70131 0.71171 0.71852 0.73664 0.75249 0.76966 0.78458 0.79734 0.84823 0.85055 0.89218 0.90119 0.91775 0.93336 0.94237 0.94421 0.96427 0.97518 0.97994 1.00474 1.00911 1.01999 1.02529 1.04291 1.05116 1.06042 1.06459 1.08075 1.09588 1.09818 1.12770 1.13838 1.13982 1.15503 1.16118 1.17997 1.20918 1.22013 1.27592 1.28441 1.30892 1.32916 1.37135 1.42803 1.47720 1.48189 1.53918 1.59127 5.87982 5.88656 5.91234 5.91566 5.92165 5.93046 8.79227 8.85650 22.24648 22.28430 22.48717 22.51275 22.54779 22.56708 22.56825 22.57617 22.61583 22.62245 22.62443 22.65069 22.66927 22.72318 22.76710 22.77361 31.49352 31.54904 31.60201 217.69136 217.76096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl 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 H H H H H H H H H -0.029827 -0.066308 -0.166417 -0.108573 -0.111143 -0.075081 0.436704 -0.667510 -0.682770 -0.662065 -0.343005 -0.326732 -0.362760 -0.309213 0.141928 0.302346 -0.294820 -0.247969 -0.078799 -0.195437 -0.240239 0.222283 0.217329 0.212107 0.238999 0.205771 0.227512 0.232587 0.236623 0.230430 0.245324 0.243522 0.224201 0.248200 0.282189 0.302009 0.258480 0.260124 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 Cl N N N C C C C C C C C C C C C C C C C -0.029827 -0.066308 -0.166417 -0.108573 -0.111143 0.147202 0.436704 0.000925 -0.016900 0.050311 -0.099484 -0.102531 -0.114560 -0.027023 0.141928 0.302346 -0.294820 0.054041 -0.078799 0.063043 0.019885 0.00000 3.13623870e+00 -5.09184683e-02 -1.66733740e-02 5.79182606e+02 -1.40869845e+01 2.32625595e+02 -7.01401858e-01 6.55310091e-01 1.02745996e+02 -7.7384 -2.7995 -0.0015 -0.0010 -0.0002 6.2204 14.1348 22.3668 36.5304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6116 21.9996 36.5183 41.5573 60.2294 86.2887 96.9812 113.8627 147.9150 150.7446 170.3781 190.4380 214.6517 218.7224 229.4936 234.1412 253.4730 302.1435 309.5086 311.4626 340.7853 364.5329 393.5204 409.9976 431.8785 442.3959 459.5068 465.2637 483.8186 526.9875 554.6162 572.8039 579.1430 620.6534 631.9269 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